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1.	Lundberg, Daniel, et al. (författare) The Chemical Side of SLU : Book of Abstracts 2011 Annan publikation (övrigt vetenskapligt/konstnärligt)
2.	Bannan, T. J., et al. (författare) A method for extracting calibrated volatility information from the FIGAERO-HR-ToF-CIMS and its experimental application 2019 Ingår i: Atmospheric Measurement Techniques. - : Copernicus GmbH. - 1867-1381 .- 1867-8548. ; 12:3, s. 1429-1439 Tidskriftsartikel (refereegranskat)abstract The Filter Inlet for Gases and AEROsols (FIGAERO) is an inlet specifically designed to be coupled with the Aerodyne High-Resolution Time-of-Flight Chemical Ionization Mass Spectrometer (HR-ToF-CIMS). The FIGAERO-HR-ToF-CIMS provides simultaneous molecular information relating to both the gas- and particle-phase samples and has been used to extract vapour pressures (VPs) of the compounds desorbing from the filter whilst giving quantitative concentrations in the particle phase. However, such extraction of vapour pressures of the measured particle-phase components requires use of appropriate, well-defined, reference compounds. Vapour pressures for the homologous series of polyethylene glycols (PEG) ((H-(O-CH 2 CH 2 ) n -OH) for n = 3 to n = 8), covering a range of vapour pressures (VP) (10 -1 to 10 -7 Pa) that are atmospherically relevant, have been shown to be reproduced well by a range of different techniques, including Knudsen Effusion Mass Spectrometry (KEMS). This is the first homologous series of compounds for which a number of vapour pressure measurement techniques have been found to be in agreement, indicating the utility as a calibration standard, providing an ideal set of benchmark compounds for accurate characterization of the FIGAERO for extracting vapour pressure of measured compounds in chambers and the real atmosphere. To demonstrate this, single-component and mixture vapour pressure measurements are made using two FIGAERO-HR-ToF-CIMS instruments based on a new calibration determined from the PEG series. VP values extracted from both instruments agree well with those measured by KEMS and reported values from literature, validating this approach for extracting VP data from the FIGAERO. This method is then applied to chamber measurements, and the vapour pressures of known products are estimated. © 2019 Author(s).
3.	Le Breton, Michael, 1986, et al. (författare) Application of a FIGAERO ToF CIMS for on-line characterization of real-world fresh and aged particle emissions from buses 2019 Ingår i: Aerosol Science and Technology. - : Informa UK Limited. - 0278-6826 .- 1521-7388. ; 53:3, s. 244-259 Tidskriftsartikel (refereegranskat)abstract © 2019, © 2019 The Author(s). Published with license by Taylor & Francis Group, LLC. On-line chemical characterization of real-world particle emissions from 13 transit buses was performed using a chemical ionization mass spectrometer (CIMS) equipped with a filter inlet for gases and aerosols (FIGAERO). In addition to the fresh emissions the emissions were artificially aged using a potential aerosol mass reactor (Go:PAM). The buses studied were running on different fuel types (diesel, compressed natural gas, and rapeseed methyl ester) and exhaust after-treatment systems (selective catalytic reduction (SCR), exhaust gas recirculation (EGR), and a three-way catalyst). When evaluating emissions from passing exhaust plumes using the FIGAERO ToF-CIMS, two technical features were highlighted from this work, the use of high mass calibrants and the factor enhancement method to be able to filter important compounds from mass spectra including hundreds of species. Here, acetate was used as the reagent ion to enable detection of highly oxygenated species in the exhaust particle emissions with potential high toxicity and/or secondary organic aerosol formation (SOA) potential. The acetate ionization scheme accounted for 4% to 46% of the total emitted particulate mass through identification of 61 species in the spectra. For aged emission the various fuel types provided overlapping species that could explain up to 19% of the aged emissions. This is hypothesized to come from the oxidation of engine lubrication oil, thus a common source for various fuels which was further supported by laboratory measurements. Specific markers from the SCR technology, such as urea oxidation products and further byproducts from hydrolysis were identified and attributed to reactions of isocyanic acid.
4.	Le Breton, Michael, 1986, et al. (författare) Chlorine oxidation of VOCs at a semi-rural site in Beijing: significant chlorine liberation from ClNO2 and subsequent gas- and particle-phase Cl-VOC production 2018 Ingår i: Atmospheric Chemistry and Physics. - : Copernicus GmbH. - 1680-7316 .- 1680-7324. ; 18:17, s. 13013-13030:18, s. 13013-13030 Tidskriftsartikel (refereegranskat)abstract Nitryl chloride (ClNO2) accumulation at night acts as a significant reservoir for active chlorine and impacts the following day's photochemistry when the chlorine atom is liberated at sunrise. Here, we report simultaneous measurements of N2O5 and a suite of inorganic halogens including ClNO2 and reactions of chloride with volatile organic compounds (Cl-VOCs) in the gas and particle phases utilising the Filter Inlet for Gas and AEROsols time-of-flight chemical ionisation mass spectrometer (FIGAERO-ToF-CIMS) during an intensive measurement campaign 40 km northwest of Beijing in May and June 2016. A maximum mixing ratio of 2900 ppt of ClNO2 was observed with a mean campaign nighttime mixing ratio of 487 ppt, appearing to have an anthropogenic source supported by correlation with SO2, CO and benzene, which often persisted at high levels after sunrise until midday. This was attributed to such high mixing ratios persisting after numerous e-folding times of the photolytic lifetime enabling the chlorine atom production to reach 2.3 x 10(5) molecules cm(-3) from ClNO2 alone, peaking at 09:30 LT and up to 8.4 x 10(5) molecules cm(-3) when including the supporting inorganic halogen measurements. Cl-VOCs were observed in the particle and gas phases for the first time at high time resolution and illustrate how the iodide ToF-CIMS can detect unique markers of chlorine atom chemistry in ambient air from both biogenic and anthropogenic sources. Their presence and abundance can be explained via time series of their measured and steady-state calculated precursors, enabling the assessment of competing OH and chlorine atom oxidation via measurements of products from both of these mechanisms and their relative contribution to secondary organic aerosol (SOA) formation.
5.	Li, J. J., et al. (författare) Characterization of Aerosol Aging Potentials at Suburban Sites in Northern and Southern China Utilizing a Potential Aerosol Mass (Go:PAM) Reactor and an Aerosol Mass Spectrometer 2019 Ingår i: Journal of Geophysical Research-Atmospheres. - : American Geophysical Union (AGU). - 2169-897X .- 2169-8996. ; 124:10, s. 5629-5649 Tidskriftsartikel (refereegranskat)abstract Aerosol mass spectrometry was used to characterize submicron aerosols before and after aging in a Gothenburg Potential Aerosol Mass (Go:PAM) reactor at two suburban sites in China, one in northern China at Changping (CP), Beijing, and a second in southern China at Hong Kong (HK). Organic aerosol (OA) dominated in the ambient nonrefractory particulate matter <1m (NR-PM1) for both CP (42-71%) and HK (43-61%), with a large contribution from secondary OA factors that were semivolatile oxygenated (SVOOA) and low-volatility oxygenated (LVOOA). Under constant OH exposure, OA enhancement (78-98%) dominated the NR-PM1 mass increment at both sites, while nitrate was enhanced the most among the inorganic species (7-9%). Overall, the CP site exhibited higher OA oxidation potential and more enhancement of SVOOA than LVOOA (7.5 vs. 2.7g/m(3)), but the reverse was observed in HK (0.8 vs. 2.6g/m(3)). In CP, more enhancement of the less oxygenated SVOOA suggests that aerosol aging was more sensitive to the abundant locally emitted primary OA and volatile organic compound precursors. On the contrary, the more formation of the highly oxidized LVOOA in HK indicates that aerosol aging mainly escalated the degree of oxygenation of OA as ambient aerosol was already quite aged and there was a lack of volatile organic compound precursors. The comparative measurements using the same oxidation system reveal distinct key factors and mechanisms that influence secondary aerosol formation in two suburban locations in China, providing scientific insights to assist formulation of location-specific mitigation measures of secondary pollution. Plain Language Summary Atmospheric submicron particles have significant impacts on the climate and human health. A large part of these particles are formed secondarily through successive aging of primary emissions. To study such aging processes, we used a reactor that can provide highly oxidizing conditions to simulate the oxidation of ambient aerosols at accelerated rates. An online mass spectrometer was connected after the reactor to measure changes in aerosol mass concentration and chemical composition between the ambient samples and the oxidized ones. We presented the first comparative measurements of the aging potentials of ambient aerosols in two suburban sites in northern and southern China (Changping District in Beijing, and Hong Kong). Results showed that generally aerosols at the Changping site had higher aging potentials after passing through the oxidation reactor, probably due to more local emissions of precursors, while air masses in Hong Kong were already in a higher oxidation state with lower aging potentials, mainly because of strong impacts from long-range transported pollution sources. Distinct aerosol aging pathways related to different ambient precursors were observed at the two sites. Understanding of the different characteristics of aerosol aging processes can lead to advances in air quality modeling and pollution management.
6.	Mohr, Claudia, et al. (författare) Molecular identification of organic vapors driving atmospheric nanoparticle growth 2019 Ingår i: Nature communications. - : Springer Science and Business Media LLC. - 2041-1723. ; 10 Tidskriftsartikel (refereegranskat)abstract Particles formed in the atmosphere via nucleation provide about half the number of atmospheric cloud condensation nuclei, but in many locations, this process is limited by the growth of the newly formed particles. That growth is often via condensation of organic vapors. Identification of these vapors and their sources is thus fundamental for simulating changes to aerosol-cloud interactions, which are one of the most uncertain aspects of anthropogenic climate forcing. Here we present direct molecular-level observations of a distribution of organic vapors in a forested environment that can explain simultaneously observed atmospheric nanoparticle growth from 3 to 50nm. Furthermore, the volatility distribution of these vapors is sufficient to explain nanoparticle growth without invoking particle-phase processes. The agreement between observed mass growth, and the growth predicted from the observed mass of condensing vapors in a forested environment thus represents an important step forward in the characterization of atmospheric particle growth.
7.	Nicholls, Ian A., et al. (författare) Rational design of biomimetic molecularly imprinted materials : theoretical and computational strategies for guiding nanoscale structured polymer development 2011 Ingår i: Analytical and Bioanalytical Chemistry. - : Springer Science and Business Media LLC. - 1618-2642 .- 1618-2650. ; 400:6, s. 1771-1786 Forskningsöversikt (refereegranskat)abstract In principle, molecularly imprinted polymer science and technology provides a means for ready access to nano-structured polymeric materials of predetermined selectivity. The versatility of the technique has brought it to the attention of many working with the development of nanomaterials with biological or biomimetic properties for use as therapeutics or in medical devices. Nonetheless, the further evolution of the field necessitates the development of robust predictive tools capable of handling the complexity of molecular imprinting systems. The rapid growth in computer power and software over the past decade has opened new possibilities for simulating aspects of the complex molecular imprinting process. We present here a survey of the current status of the use of in silico-based approaches to aspects of molecular imprinting. Finally, we highlight areas where ongoing and future efforts should yield information critical to our understanding of the underlying mechanisms sufficient to permit the rational design of molecularly imprinted polymers.
8.	Wiklander, Jesper G., 1974-, et al. (författare) Towards a synthetic avidin mimic 2011 Ingår i: Analytical and Bioanalytical Chemistry. - : Springer Science and Business Media LLC. - 1618-2642 .- 1618-2650. ; 400:5, s. 1397-1404 Tidskriftsartikel (refereegranskat)abstract A series of streptavidin-mimicking molecularly imprinted polymers has been developed and evaluated for their biotin binding characteristics. A combination of molecular dynamics and NMR spectroscopy was used to examine potential polymer systems, in particular with the functional monomers methacrylic acid and 2-acrylamidopyridine. The synthesis of copolymers of ethylene dimethacrylate and one or both of these functional monomers was performed. A combination of radioligand binding studies and surface area analyses demonstrated the presence of selectivity in polymers prepared using methacrylic acid as the functional monomer. This was predicted by the molecular dynamics studies showing the power of this methodology as a prognostic tool for predicting the behavior of molecularly imprinted polymers.
9.	Xianchan, Li, 1982, et al. (författare) Electrochemical quantification of transmitter concentration in single nanoscale vesicles isolated from PC12 cells 2018 Ingår i: Faraday Discussions. - : Royal Society of Chemistry (RSC). - 1359-6640 .- 1364-5498. ; 210, s. 353-364 Tidskriftsartikel (refereegranskat)abstract We use an electrochemical platform, nanoparticle tracking analysis, and differential centrifugation of single catecholamine vesicles to study the properties of nanometer transmitter vesicles, including the number of molecules, size, and catecholamine concentration inside. Vesicle impact electrochemical cytometry (VIEC) was used to quantify the catecholamine content of single vesicles in different batches isolated from pheochromocytoma (PC12) cells with different ultracentrifugation speeds. We show that, vesicles containing less catecholamine are obtained at subsequent centrifugation steps with higher speed (force). Important to quantification, the cumulative content after subsequent centrifugation steps is equivalent to that of one-step centrifugation at the highest speed, 70,000g. Moreover, as we count molecules in the vesicles, we compared molecular numbers from VIEC, flow VIEC, and intracellular VIEC to corresponding vesicle size measured by nanoparticle tracking analysis to evaluate catecholamine concentration in vesicles. The data suggest that vesicular catecholamine concentration is relatively constant and independent of the vesicular size, indicating vesicular transmitter content as a main factor regulating the vesicle size.
10.	Antonsen, Simen, et al. (författare) Atmospheric Chemistry of tert-butylamine and AMP 2017 Ingår i: Energy Procedia. Volume 114, 2017, Pages 1026-103213th International Conference on Greenhouse Gas Control Technologies, GHGT 2016; Lausanne; Switzerland; 14 November 2016 through 18 November 2016. - : Elsevier BV. - 1876-6102. Konferensbidrag (refereegranskat)abstract © 2017 The Authors. The atmospheric chemistry of (CH 3 ) 3 CNH 2 (tert-butylamine, tBA) and (CH 3 ) 2 (CH 2 OH)CNH 2 (2-amino-2-methyl-1-propanol, AMP) has been studied by quantum chemistry methods and in photo-oxidation experiments in the EUPHORE chamber in Valencia (Spain). Aerosol formation and composition has been quantified. Yields of nitramines and other products in the photo-oxidations have been determined and complete photo-oxidation schemes including branching between the major reaction routes have been obtained. Published by Elsevier Ltd.
11.	Donahue, N. M., et al. (författare) Aging of biogenic secondary organic aerosol via gas-phase OH radical reactions 2012 Ingår i: Proceedings of the National Academy of Sciences of the United States of America. - : Proceedings of the National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 109:34, s. 13503-13508 Tidskriftsartikel (refereegranskat)abstract The Multiple Chamber Aerosol Chemical Aging Study (MUCHACHAS) tested the hypothesis that hydroxyl radical (OH) aging significantly increases the concentration of first-generation biogenic secondary organic aerosol (SOA). OH is the dominant atmospheric oxidant, and MUCHACHAS employed environmental chambers of very different designs, using multiple OH sources to explore a range of chemical conditions and potential sources of systematic error. We isolated the effect of OH aging, confirming our hypothesis while observing corresponding changes in SOA properties. The mass increases are consistent with an existing gap between global SOA sources and those predicted in models, and can be described by a mechanism suitable for implementation in those models.
12.	Emanuelsson, Eva U., et al. (författare) Formation of anthropogenic secondary organic aerosol (SOA) and its influence on biogenic SOA properties 2013 Ingår i: Atmos. Chem. Phys.. - : Copernicus Publications. - 1680-7324. ; 13:5, s. 2837-2855 Tidskriftsartikel (refereegranskat)abstract Secondary organic aerosol (SOA) formation from mixed anthropogenic and biogenic precursors has been studied exposing reaction mixtures to natural sunlight in the SAPHIR chamber in Jülich, Germany. In this study aromatic compounds served as examples of anthropogenic volatile organic compound (VOC) and a mixture of α-pinene and limonene as an example for biogenic VOC. Several experiments with exclusively aromatic precursors were performed to establish a relationship between yield and organic aerosol mass loading for the atmospheric relevant range of aerosol loads of 0.01 to 10 μg m−3. The yields (0.5 to 9%) were comparable to previous data and further used for the detailed evaluation of the mixed biogenic and anthropogenic experiments. For the mixed experiments a number of different oxidation schemes were addressed. The reactivity, the sequence of addition, and the amount of the precursors influenced the SOA properties. Monoterpene oxidation products, including carboxylic acids and dimer esters were identified in the aged aerosol at levels comparable to ambient air. OH radicals were measured by Laser Induced Fluorescence, which allowed for establishing relations of aerosol properties and composition to the experimental OH dose. Furthermore, the OH measurements in combination with the derived yields for aromatic SOA enabled application of a simplified model to calculate the chemical turnover of the aromatic precursor and corresponding anthropogenic contribution to the mixed aerosol. The estimated anthropogenic contributions were ranging from small (≈8%) up to significant fraction (>50%) providing a suitable range to study the effect of aerosol composition on the aerosol volatility (volume fraction remaining (VFR) at 343 K: 0.86–0.94). The aromatic aerosol had higher oxygen to carbon ratio O/C and was less volatile than the biogenic fraction. However, in order to produce significant amount of aromatic SOA the reaction mixtures needed a higher OH dose that also increased O/C and provided a less volatile aerosol. The SOA yields, O/C, and f44 (the mass fraction of CO2+ ions in the mass spectra which can be considered as a measure of carboxylic groups) in the mixed photo-chemical experiments could be described as linear combinations of the corresponding properties of the pure systems. For VFR there was in addition an enhancement effect, making the mixed aerosol significantly less volatile than what could be predicted from the pure systems. A strong positive correlation was found between changes in volatility and O/C with the exception during dark hours where the SOA volatility decreased while O/C did not change significantly. Thus, this change in volatility under dark conditions as well as the anthropogenic enhancement is due to chemical or morphological changes not affecting O/C.
13.	Faxon, Cameron, et al. (författare) Characterization of organic nitrate constituents of secondary organic aerosol (SOA) from nitrate-radical-initiated oxidation of limonene using high-resolution chemical ionization mass spectrometry 2018 Ingår i: Atmospheric Chemistry And Physics. - : Copernicus GmbH. - 1680-7316 .- 1680-7324. ; 18, s. 5467-5481 Tidskriftsartikel (refereegranskat)abstract The gas-phase nitrate radical (NO 3 • ) initiated oxidation of limonene can produce organic nitrate species with varying physical properties. Low-volatility products can contribute to secondary organic aerosol (SOA) formation and organic nitrates may serve as a NO x reservoir, which could be especially important in regions with high biogenic emissions. This work presents the measurement results from flow reactor studies on the reaction of NO 3 • with limonene using a High-Resolution Time-of-Flight Chemical Ionization Mass Spectrometer (HR-ToF-CIMS) combined with a Filter Inlet for Gases and AEROsols (FIGAERO). Major condensed-phase species were compared to those in the Master Chemical Mechanism (MCM) limonene mechanism, and many non-listed species were identified. The volatility properties of the most prevalent organic nitrates in the produced SOA were determined. Analysis of multiple experiments resulted in the identification of several dominant species (including C 10 H 15 NO 6 , C 10 H 17 NO 6 , C 8 H 11 NO 6 , C 10 H 17 NO 7 , and C 9 H 13 NO 7 ) that occurred in the SOA under all conditions considered. Additionally, the formation of dimers was consistently observed and these species resided almost completely in the particle phase. The identities of these species are discussed, and formation mechanisms are proposed. Cluster analysis of the desorption temperatures corresponding to the analyzed particle-phase species yielded at least five distinct groupings based on a combination of molecular weight and desorption profile. Overall, the results indicate that the oxidation of limonene by NO 3 • produces a complex mixture of highly oxygenated monomer and dimer products that contribute to SOA formation.
14.	Hallquist, Mattias, 1969, et al. (författare) Photochemical smog in China: scientific challenges and implications for air-quality policies 2016 Ingår i: National Science Review. - : Oxford University Press (OUP). - 2095-5138 .- 2053-714X. ; 3:4, s. 401-403 Tidskriftsartikel (refereegranskat)abstract In large areas of China severe air pollution events pose a significant threat to human health, ecosystems and climate. Current reduction of primary emissions will also affect secondary pollutants such as ozone (O3) and particulate matter (PM), but the magnitude of the effects is uncertain. Major scientific challenges are related to the formation of O3 and secondary particulate matter including Secondary Organic Aerosols (SOA). Large uncertainties also remain regarding the interactions of soot, SOA and O3 under the influence of different SO2, NOX and VOC concentrations. To improve the understanding of these secondary atmospheric interactions in China, scientific areas of central importance for photochemically induced air pollutants have been identified. In addition to the scientific challenges, results from research need to be synthesized across several disciplines and communicated to stakeholders affected by air pollution and to policy makers responsible for developing abatement strategies. Development of these science-policy interactions can benefit from experience gained under the UN ECE Convention on Long Range Transboundary Air Pollution (LRTAP)
15.	Kourtchev, Ivan, et al. (författare) Enhanced Volatile Organic Compounds emissions and organic aerosol mass increase the oligomer content of atmospheric aerosols 2016 Ingår i: Scientific Reports. - : Springer Science and Business Media LLC. - 2045-2322. ; 6 Tidskriftsartikel (refereegranskat)abstract Secondary organic aerosol (SOA) accounts for a dominant fraction of the submicron atmospheric particle mass, but knowledge of the formation, composition and climate effects of SOA is incomplete and limits our understanding of overall aerosol effects in the atmosphere. Organic oligomers were discovered as dominant components in SOA over a decade ago in laboratory experiments and have since been proposed to play a dominant role in many aerosol processes. However, it remains unclear whether oligomers are relevant under ambient atmospheric conditions because they are often not clearly observed in field samples. Here we resolve this long-standing discrepancy by showing that elevated SOA mass is one of the key drivers of oligomer formation in the ambient atmosphere and laboratory experiments. We show for the first time that a specific organic compound class in aerosols, oligomers, is strongly correlated with cloud condensation nuclei (CCN) activities of SOA particles. These findings might have important implications for future climate scenarios where increased temperatures cause higher biogenic volatile organic compound (VOC) emissions, which in turn lead to higher SOA mass formation and significant changes in SOA composition. Such processes would need to be considered in climate models for a realistic representation of future aerosol-climate-biosphere feedbacks.
16.	Kristensen, Kasper, et al. (författare) High-Molecular Weight Dimer Esters Are Major Products in Aerosols from α-Pinene Ozonolysis and the Boreal Forest 2016 Ingår i: Environmental Science and Technology. - : American Chemical Society (ACS). - 0013-936X .- 1520-5851. ; 3:8, s. 280-285 Tidskriftsartikel (refereegranskat)abstract This study investigates the contribution of high-molecular weight dimer esters to laboratory-generated α-pinene gas- and particle-phase secondary organic aerosol (SOA) and particulate matter (PM) collected at the Nordic boreal forest site of Hyytiälä, Finland. Laboratory flow reactor experiments (25 °C) show that dimer esters from ozonolysis of α-pinene contribute between 5 and 16% of the freshly formed α-pinene particle-phase SOA mass. An increased level of formation is observed at a higher relative humidity of ∼40%, and the presence of a hydroxyl radical (OH) scavenger is shown to affect the formation of dimer esters. Of the 28 dimer esters identified in laboratory α-pinene SOA, 15 are also observed in ambient PM samples, contributing between 0.5 and 1.6% of the total PM1. The observed esters show good correlation with known α-pinene SOA tracers in collected PM samples. This work reveals an, until now, unrecognized contribution of dimer esters from α-pinene oxidation to boreal forest PM.
17.	Le Breton, Michael, 1986, et al. (författare) Online gas- and particle-phase measurements of organosulfates, organosulfonates and nitrooxy organosulfates in Beijing utilizing a FIGAERO ToF-CIMS 2018 Ingår i: Atmospheric Chemistry and Physics. - : Copernicus GmbH. - 1680-7316 .- 1680-7324. ; 18:14, s. 10355-10371 Tidskriftsartikel (refereegranskat)abstract A time-of-flight chemical ionization mass spectrometer (CIMS) utilizing the Filter Inlet for Gas and Aerosol (FIGAERO) was deployed at a regional site 40 km north-west of Beijing and successfully identified and measured 17 sulfur-containing organics (SCOs are organo/nitrooxy organosulfates and sulfonates) with biogenic and anthropogenic precursors. The SCOs were quantified using laboratory-synthesized standards of lactic acid sulfate and nitrophenol organosulfate (NP OS). The variation in field observations was confirmed by comparison to offline measurement techniques (orbitrap and high-performance liquid chromatography, HPLC) using daily averages. The mean total (of the 17 identified by CIMS) SCO particle mass concentration was 210 +/- 110 ng m(-3) and had a maximum of 540 ng m(-3), although it contributed to only 2 +/- 1% of the organic aerosol (OA). The CIMS identified a persistent gas-phase presence of SCOs in the ambient air, which was further supported by separate vapour-pressure measurements of NP OS by a Knudsen Effusion Mass Spectrometer (KEMS). An increase in relative humidity (RH) promoted partitioning of SCO to the particle phase, whereas higher temperatures favoured higher gas-phase concentrations. Biogenic emissions contributed to only 19% of total SCOs measured in this study. Here, C10H16NSO7, a monoterpene-derived SCO, represented the highest fraction (10 %) followed by an isoprene-derived SCO. The anthropogenic SCOs with polycyclic aromatic hydrocarbon (PAH) and aromatic precursors dominated the SCO mass loading (51 %) with C11H11SO7, derived from methyl naphthalene oxidation, contributing to 40 ng m(-3) and 0.3% of the OA mass. Anthropogenic-related SCOs correlated well with benzene, although their abundance depended highly on the photochemical age of the air mass, tracked using the ratio between pinonic acid and its oxidation product, acting as a qualitative photochemical clock. In addition to typical anthropogenic and biogenic precursors the biomass-burning precursor nitrophenol (NP) provided a significant level of NP OS. It must be noted that the contribution analysis here is only representative of the detected SCOs. There are likely to be many more SCOs present which the CIMS has not identified. Gas- and particle-phase measurements of glycolic acid suggest that partitioning towards the particle phase promotes glycolic acid sulfate production, contrary to the current formation mechanism suggested in the literature. Furthermore, the HSO4 center dot H2SO4- cluster measured by the CIMS was utilized as a qualitative marker for acidity and indicates that the production of total SCOs is efficient in highly acidic aerosols with high SO42- and organic content. This dependency becomes more complex when observing individual SCOs due to variability of specific VOC precursors.
18.	Lopez-Hilfiker, F. D., et al. (författare) A novel method for on-line analysis of gas and particle composition: description and evaluation of a Filter Inlet for Gases and AEROsols (FIGAERO) 2013 Ingår i: Atmospheric Measurement Techniques Discussions. - : Copernicus Publications. - 1867-8610. ; 6:5, s. 9347-9395 Tidskriftsartikel (refereegranskat)abstract We describe a novel inlet that allows measurement of both gas and particle molecular composition when coupled to mass spectrometric, chromatographic, or optical sensors: the Filter Inlet for Gas and AEROsol (FIGAERO). The design goals for the FIGAERO are to allow unperturbed observation of ambient air while simultaneously analyzing gases and collecting particulate matter on a Teflon filter via an entirely separate sampling port. The filter is analyzed periodically by the same sensor on hourly or faster timescales using temperature-programmed thermal desorption. We assess the performance of the FIGAERO by coupling it to a high-resolution time-of-flight chemical-ionization mass spectrometer (HRToF-CIMS) in laboratory chamber studies of α-pinene oxidation and field measurements at a boreal forest location. Low instrument backgrounds give detection limits of ppt or lower for compounds in the gas-phase and in the pg m−3 range for particle phase compounds. The FIGAERO-HRToF-CIMS provides molecular information about both gases and particle composition on the 1 Hz and hourly timescales, respectively for hundreds of compounds. The FIGAERO thermal desorptions are highly reproducible (better than 10%), allowing a calibrated assessment of the effective volatility of desorbing compounds and the role of thermal decomposition during the desorption process. We show that the often multi-modal desorption thermograms arising from secondary organic aerosol (SOA) provide additional insights into molecular composition and/or particle morphology, and exhibit changes with changes in SOA formation or aging pathways.
19.	Lopez-Hilfiker, F. D., et al. (författare) A novel method for online analysis of gas and particle composition: description and evaluation of a Filter Inlet for Gases and AEROsols (FIGAERO) 2014 Ingår i: Atmospheric Measurement Techniques. - : Copernicus GmbH. - 1867-1381 .- 1867-8548. ; 7:4, s. 983-1001 Tidskriftsartikel (refereegranskat)abstract We describe a novel inlet that allows measurement of both gas and particle molecular composition when coupled to mass spectrometric, chromatographic, or optical sensors: the Filter Inlet for Gases and AEROsols (FIGAERO). The design goals for the FIGAERO are to allow unperturbed observation of ambient air while simultaneously analyzing gases and collecting particulate matter on a Teflon® (hereafter Teflon) filter via an entirely separate sampling port. The filter is analyzed periodically by the same sensor on hourly or faster timescales using temperature-programmed thermal desorption. We assess the performance of the FIGAERO by coupling it to a high-resolution time-of-flight chemical-ionization mass spectrometer (HRToF-CIMS) in laboratory chamber studies of α-pinene oxidation and field measurements at a boreal forest location. Low instrument backgrounds give detection limits of ppt or lower for compounds in the gas-phase and in the picogram m−3 range for particle phase compounds. The FIGAERO-HRToF-CIMS provides molecular information about both gases and particle composition on the 1 Hz and hourly timescales, respectively for hundreds of compounds. The FIGAERO thermal desorptions are highly reproducible (better than 10%), allowing a calibrated assessment of the effective volatility of desorbing compounds and the role of thermal decomposition during the desorption process. We show that the often multi-modal desorption thermograms arising from secondary organic aerosol (SOA) provide additional insights into molecular composition and/or particle morphology, and exhibit changes with changes in SOA formation or aging pathways.
20.	Lutz, Anna, 1986, et al. (författare) Gas to Particle Partitioning of Organic Acids in the Boreal Atmosphere 2019 Ingår i: Acs Earth and Space Chemistry. - : American Chemical Society (ACS). - 2472-3452. ; 3:7, s. 1279-1287 Tidskriftsartikel (refereegranskat)abstract Gas to particle partitioning of carboxylic acids was investigated using a high-resolution chemical ionization time-of-flight mass spectrometer (HR-CI-ToF-MS) with the filter inlet for gases and aerosol (FIGAERO). Specifically, the partitioning coefficients of 640 components with unique molecular composition were calculated from an assumed linear relationship between [particle]/[gas] versus the mass of the organic fraction (M-org) according to Raoult's law, i.e., equilibrium phase partitioning. We demonstrate that, using the full data set, most of the compounds do not follow a linear relationship. This is especially the case for low- and high-molecular-weight species. Using a subset of the data, with concurrent low sulfate ambient observations ([SO42- < 0.4 mu g m(-3)), the relationship improved significantly and K-i could be derived from the slope of a linear regression to the data. The 100 species with the highest R-2 (>= 0.7) of this regression are presented. The restrictions during high sulfate conditions can be explained by changes in either the equilibrium conditions (e.g., the activity coeffient, gamma(i)) or uptake kinetics (mass transfer limitation). This study demonstrates that partitioning of compounds in the complex ambient atmosphere follows ideal Raoult's law for some limited conditions and stresses the need for studies also in more polluted environments.
21.	McFiggans, Gordon, et al. (författare) Secondary organic aerosol reduced by mixture of atmospheric vapours 2019 Ingår i: Nature. - : Springer Science and Business Media LLC. - 0028-0836 .- 1476-4687. ; 565:7741, s. 587-593 Tidskriftsartikel (refereegranskat)abstract Secondary organic aerosol contributes to the atmospheric particle burden with implications for air quality and climate. Biogenic volatile organic compounds such as terpenoids emitted from plants are important secondary organic aerosol precursors with isoprene dominating the emissions of biogenic volatile organic compounds globally. However, the particle mass from isoprene oxidation is generally modest compared to that of other terpenoids. Here we show that isoprene, carbon monoxide and methane can each suppress the instantaneous mass and the overall mass yield derived from monoterpenes in mixtures of atmospheric vapours. We find that isoprene 'scavenges' hydroxyl radicals, preventing their reaction with monoterpenes, and the resulting isoprene peroxy radicals scavenge highly oxygenated monoterpene products. These effects reduce the yield of low-volatility products that would otherwise form secondary organic aerosol. Global model calculations indicate that oxidant and product scavenging can operate effectively in the real atmosphere. Thus highly reactive compounds (such as isoprene) that produce a modest amount of aerosol are not necessarily net producers of secondary organic particle mass and their oxidation in mixtures of atmospheric vapours can suppress both particle number and mass of secondary organic aerosol. We suggest that formation mechanisms of secondary organic aerosol in the atmosphere need to be considered more realistically, accounting for mechanistic interactions between the products of oxidizing precursor molecules (as is recognized to be necessary when modelling ozone production).
22.	Mohr, C., et al. (författare) Ambient observations of dimers from terpene oxidation in the gas phase: Implications for new particle formation and growth 2017 Ingår i: Geophysical Research Letters. - 0094-8276. ; 44:6, s. 2958-2966 Tidskriftsartikel (refereegranskat)abstract We present ambient observations of dimeric monoterpene oxidation products (C16-20HyO6-9) in gas and particle phases in the boreal forest in Finland in spring 2013 and 2014, detected with a chemical ionization mass spectrometer with a filter inlet for gases and aerosols employing acetate and iodide as reagent ions. These are among the first online dual-phase observations of such dimers in the atmosphere. Estimated saturation concentrations of 10(-15) to 10(-6)mu gm(-3) (based on observed thermal desorptions and group-contribution methods) and measured gas-phase concentrations of 10(-3) to 10(-2)mu gm(-3) (similar to 10(6)-10(7)moleculescm(-3)) corroborate a gas-phase formation mechanism. Regular new particle formation (NPF) events allowed insights into the potential role dimers may play for atmospheric NPF and growth. The observationally constrained Model for Acid-Base chemistry in NAnoparticle Growth indicates a contribution of similar to 5% to early stage particle growth from the similar to 60 gaseous dimer compounds. Plain Language Summary Atmospheric aerosol particles influence climate and air quality. We present new insights into how emissions of volatile organic compounds from trees are transformed in the atmosphere to contribute to the formation and growth of aerosol particles. We detected for the first time over a forest, a group of organic molecules, known to grow particles, in the gas phase at levels far higher than expected. Previous measurements had only measured them in the particles. This finding provides guidance on how models of aerosol formation and growth should describe their appearance and fate in the atmosphere.
23.	Nordin, E. Z., et al. (författare) Secondary organic aerosol formation from idling gasoline passenger vehicle emissions investigated in a smog chamber 2013 Ingår i: Atmospheric Chemistry and Physics. - : Copernicus GmbH. - 1680-7316 .- 1680-7324. ; 13:12, s. 6101-6116 Tidskriftsartikel (refereegranskat)abstract Gasoline vehicles have recently been pointed out as potentially the main source of anthropogenic secondary organic aerosol (SOA) in megacities. However, there is a lack of laboratory studies to systematically investigate SOA formation in real-world exhaust. In this study, SOA formation from pure aromatic precursors, idling and cold start gasoline exhaust from three passenger vehicles (EURO2-EURO4) were investigated with photo-oxidation experiments in a 6 m(3) smog chamber. The experiments were carried out down to atmospherically relevant organic aerosol mass concentrations. The characterization instruments included a high-resolution aerosol mass spectrometer and a proton transfer mass spectrometer. It was found that gasoline exhaust readily forms SOA with a signature aerosol mass spectrum similar to the oxidized organic aerosol that commonly dominates the organic aerosol mass spectra downwind of urban areas. After a cumulative OH exposure of similar to 5 x 10(6) cm(-3) h, the formed SOA was 1-2 orders of magnitude higher than the primary OA emissions. The SOA mass spectrum from a relevant mixture of traditional light aromatic precursors gave f(43) (mass fraction at m/z = 43), approximately two times higher than to the gasoline SOA. However O:C and H:C ratios were similar for the two cases. Classical C-6-C-9 light aromatic precursors were responsible for up to 60% of the formed SOA, which is significantly higher than for diesel exhaust. Important candidates for additional precursors are higher-order aromatic compounds such as C-10 and C-11 light aromatics, naphthalene and methyl-naphthalenes. We conclude that approaches using only light aromatic precursors give an incomplete picture of the magnitude of SOA formation and the SOA composition from gasoline exhaust.
24.	Pathak, Ravi K., et al. (författare) Influence of Ozone and Radical Chemistry on Limonene Organic Aerosol Production and Thermal Characteristics 2012 Ingår i: Environmental Science & Technology. - : American Chemical Society. - 0013-936X .- 1520-5851. ; 46:21, s. 11660-11669 Tidskriftsartikel (refereegranskat)abstract Limonene has a strong tendency to form secondary organic aerosol (SOA) in the atmosphere and in indoor environments. Initial oxidation occurs mainly via ozone or OH radical chemistry. We studied the effect of O3 concentrations with or without a OH radical scavenger (2-butanol) on the SOA mass and thermal characteristics using the Gothenburg Flow Reactor for Oxidation Studies at Low Temperatures and a volatility tandem differential mobility analyzer. The SOA mass using 15 ppb limonene was strongly dependent on O3 concentrations and the presence of a scavenger. The SOA volatility in the presence of a scavenger decreased with increasing levels of O3, whereas without a scavenger, there was no significant change. A chemical kinetic model was developed to simulate the observations using vapor pressure estimates for compounds that potentially contributed to SOA. The model showed that the product distribution was affected by changes in both OH and ozone concentrations, which partly explained the observed changes in volatility, but was strongly dependent on accurate vapor pressure estimation methods. The model–experiment comparison indicated a need to consider organic peroxides as important SOA constituents. The experimental findings could be explained by secondary condensed-phase ozone chemistry, which competes with OH radicals for the oxidation of primary unsaturated products.
25.	Salvador, Christian Mark, 1989, et al. (författare) Indoor ozone/human chemistry and ventilation strategies 2019 Ingår i: Indoor Air. - : Hindawi Limited. - 1600-0668 .- 0905-6947. ; 29:6, s. 913-925 Tidskriftsartikel (refereegranskat)abstract This study aimed to better understand and quantify the influence of ventilation strategies on occupant-related indoor air chemistry. The oxidation of human skin oil constituents was studied in a continuously ventilated climate chamber at two air exchange rates (1 h-1 and 3 h-1 ) and two initial ozone mixing ratios (30 and 60 ppb). Additional measurements were performed to investigate the effect of intermittent ventilation ("off" followed by "on"). Soiled t-shirts were used to simulate the presence of occupants. A time-of-flight-chemical ionization mass spectrometer (ToF-CIMS) in positive mode using protonated water clusters was used to measure the oxygenated reaction products geranyl acetone, 6-methyl-5-hepten-2-one (6-MHO) and 4-oxopentanal (4-OPA). The measurement data were used in a series of mass balance models accounting for formation and removal processes. Reactions of ozone with squalene occurring on the surface of the t-shirts are mass transport limited; ventilation rate has only a small effect on this surface chemistry. Ozone-squalene reactions on the t-shirts produced gas-phase geranyl acetone, which was subsequently removed almost equally by ventilation and further reaction with ozone. About 70% of gas-phase 6-MHO was produced in surface reactions on the t-shirts, the remainder in secondary gas-phase reactions of ozone with geranyl acetone. 6-MHO was primarily removed by ventilation, while further reaction with ozone was responsible for about a third of its removal. 4-OPA was formed primarily on the surfaces of the shirts (~60%); gas-phase reactions of ozone with geranyl acetone and 6-MHO accounted for ~30% and ~10%, respectively. 4-OPA was removed entirely by ventilation. The results from the intermittent ventilation scenarios showed delayed formation of the reaction products and lower product concentrations compared to continuous ventilation.
26.	Tan, Wen, et al. (författare) Theoretical and Experimental Study on the Reaction of tert-Butylamine with OH Radicals in the Atmosphere 2018 Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 122:18, s. 4470-4480 Tidskriftsartikel (refereegranskat)abstract © 2018 American Chemical Society. The OH-initiated atmospheric degradation of tert-butylamine (tBA), (CH 3 ) 3 CNH 2 , was investigated in a detailed quantum chemistry study and in laboratory experiments at the European Photoreactor (EUPHORE) in Spain. The reaction was found to mainly proceed via hydrogen abstraction from the amino group, which in the presence of nitrogen oxides (NO x ), generates tert-butylnitramine, (CH 3 ) 3 CNHNO 2 , and acetone as the main reaction products. Acetone is formed via the reaction of tert-butylnitrosamine, (CH 3 ) 3 CNHNO, and/or its isomer tert-butylhydroxydiazene, (CH 3 ) 3 CN=NOH, with OH radicals, which yield nitrous oxide (N 2 O) and the (CH 3 ) 3 Ċ radical. The latter is converted to acetone and formaldehyde. Minor predicted and observed reaction products include formaldehyde, 2-methylpropene, acetamide and propan-2-imine. The reaction in the EUPHORE chamber was accompanied by strong particle formation which was induced by an acid-base reaction between photochemically formed nitric acid and the reagent amine. The tert-butylaminium nitrate salt was found to be of low volatility, with a vapor pressure of 5.1 × 10 -6 Pa at 298 K. The rate of reaction between tert-butylamine and OH radicals was measured to be 8.4 (±1.7) × 10 -12 cm 3 molecule -1 s -1 at 305 ± 2 K and 1015 ± 1 hPa.
27.	Tsiligiannis, Epameinondas, et al. (författare) Effect of NOx on 1,3,5-trimethylbenzene (TMB) oxidation product distribution and particle formation 2019 Ingår i: Atmospheric Chemistry And Physics. - : Copernicus GmbH. - 1680-7316 .- 1680-7324. ; 19:23, s. 15073-15086 Tidskriftsartikel (refereegranskat)abstract Secondary organic aerosol (SOA) represents a significant fraction of the tropospheric aerosol and its precursors are volatile organic compounds (VOCs). Anthropogenic VOCs (AVOC) dominate the VOC budget in many urban areas with 1,3,5-trimethylbenzene (TMB) being among the most reactive aromatic AVOCs. TMB formed highly oxygenated organic molecules (HOMs) in an NOx-free environment, which could contribute to new particle formation (NPF) depending on oxidation conditions where elevated OH oxidation enhanced particle formation. The experiments were performed in an oxidation flow reactor, the Go:PAM unit, under controlled OH oxidation conditions. By addition of NOx to the system we investigated the effect of NOx on particle formation and on the product distribution. We show that the formation of HOMs, and especially HOM accretion products, strongly varies with NOx conditions. We observe a suppression of HOM and particle formation with increasing NOx/ΔTMB ratio and an increase in the formation of organonitrates (ONs) mostly at the expense of HOM accretion products. We propose reaction mechanisms and pathways that explain the formation and observed product distributions with respect to oxidation conditions. We hypothesise that, based on our findings from TMB oxidation studies, aromatic AVOCs may not contribute significantly to NPF under typical NOx/AVOC conditions found in urban atmospheres.
28.	Tyumentsev, Mikhail S, 1988 (författare) Development of Polyamide Solvent Extraction Reagents for Trivalent Lanthanides 2016 Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract Rare earth elements (REEs), including lanthanides, are critical materials for many industrial technologies. As a result recycling of end-of-life products containing REEs might be beneficial, as this could partially satisfy the growing demands of industry for these elements. However, recycling of end-of-life products is often technically and/or commercially challenging. One possible method for the recycling of such materials is a hydrometallurgical treatment of wastes, which includes leaching of valuable metals (e.g. lanthanides) with mineral acids followed by solvent extraction for isolation and separation of the metals. As part of our efforts towards better REEs recycling, novel polyfunctional amides (polyamides) have been synthesized and tested as solvent extraction reagents for trivalent lanthanides in this work. The structure of the polyamide ligands was shown to affect largely the distribution ratios of trivalent lanthanides. It is very likely that the ability to form chelate complexes with lanthanide(III) ions is an important feature of the polyamides as solvent extraction reagents. It was demonstrated that it is possible to increase the distribution ratios of trivalent lanthanides using malonamides as extractants by increasing the denticity of the ligands. Thus the distribution ratios of lanthanide(III) ions obtained with the tetraamide 2,2’-(1,2-phenylenebis(methylene))bis(N,N,N’,N’-tetrabutylmalonamide), bearing two N,N,N’N’-tetrabutylmalonamide units on an ortho-xylylene platform, were up to one hundred times greater (under particular experimental conditions) than those with the diamide – N,N,N’N’-tetrabutylmalonamide – in two diluents – nitrobenzene and 1,2-dichlorobenzene. The increase of the distribution ratios of trivalent lanthanides obtained with this tetraamide can be attributed to the entropic effect. This conclusion follows from the studies of the stoichiometry of europium(III) extraction with the tetraamide, from the comparison of the distribution ratios of trivalent lanthanides obtained with the tetraamide and its structural isomers, and from the single-crystal diffraction studies of the neodymium(III) nitrate complex with the analogue of the tetraamide. It was shown that solvent extraction properties of the synthesized amides are sensitive to the nature of the diluent. Polar diluents promote the extraction of trivalent lanthanides with the amides. It was demonstrated that the use of the extraction chromatography resin with N,N,N’N’-tetrabutylmalonamide as an extractant and polystyrene as a support potentially can relieve the complications (e.g. toxicity, the third liquid phase formation etc.) introduced to the solvent extraction process by diluents. However further studies are needed to prove the feasibility of this alternative.
29.	Ubhayasekera, Sarojini J. K. A., et al. (författare) Assessment of Sterol Oxidation in Oils Recovered from Exhausted Bleaching Earth by Coupled Capillary Column GC and GC–MS Methods 2012 Ingår i: Journal of the American Oil Chemists Society. - : Wiley. - 0003-021X .- 1558-9331. ; 89:8, s. 1427-1433 Tidskriftsartikel (refereegranskat)abstract Cholesterol and phytosterols are generally present in foods at ppm levels and they can generate many oxidation products, i.e. oxysterols. The oxysterols comprise only a small percentage of unoxidized sterols. Reliable quantitative data on these compounds requires reasonably good separation by capillary column GC. The present study attempts to overcome the difficulties involved in separating many common oxysterols generated from cholesterol, brassicasterol, campesterol, stigmasterol, and sitosterol by coupling two high-resolution GC capillary columns. The columns, DB-17MS and DB-35MS, were coupled separately to a DB-5MS column. Total separation time of the authentic samples of oxysterols was 41 min for the DB-35MS/DB-5MS and 44 min for the DB-17MS/DB-5MS coupled columns. Two oil samples EBE1 and EBE2 extracted from exhausted bleaching earth collected from Europe were analyzed for oxysterol content by using these column combination systems. Both systems showed similar quantitative results; the total levels of oxysterols in these samples ranged from 2 to 3 mg/100 g. The prominent oxysterols were as follows: 7α-hydroxysterols (0.29–0.49 mg/100 g), 7β-hydroxysterols (0.13–0.68 mg/100 g) and 7-ketosterols (0.63–0.69 mg/100 g).
30.	Wang, Y. J., et al. (författare) The formation of nitro-aromatic compounds under high NOx and anthropogenic VOC conditions in urban Beijing, China 2019 Ingår i: Atmospheric Chemistry and Physics. - : Copernicus GmbH. - 1680-7316 .- 1680-7324. ; 19:11, s. 7649-7665 Tidskriftsartikel (refereegranskat)abstract Nitro-aromatic compounds (NACs), as important contributors to the light absorption by brown carbon, have been widely observed in various ambient atmospheres; however, their formation in the urban atmosphere was little studied. In this work, we report an intensive field study of NACs in summer 2016 at an urban Beijing site, characterized by both high-NO(x)and anthropogenic VOC dominated conditions. We investigated the factors that influence NAC formation (e.g., NO2, VOC precursors, RH and photolysis) through quantification of eight NACs, along with major components in fine particulate matter, selected volatile organic compounds, and gases. The average total concentration of the quantified NACs was 6.63 ng m(-3), higher than those reported in other summertime studies (0.14-6.44 ng m(-3)). 4-Nitrophenol (4NP, 32.4 %) and 4-nitrocatechol (4NC, 28.5 %) were the top two most abundant NACs, followed by methyl-nitrocatechol (MNC), methyl-nitrophenol (MNP), and dimethyl-nitrophenol (DMNP). The oxidation of toluene and benzene in the presence of NOx was found to be a more dominant source of NACs than primary biomass burning emissions. The NO2 concentration level was found to be an important factor influencing the secondary formation of NACs. A transition from low- to high-NOx regimes coincided with a shift from organic- to inorganic-dominated oxidation products. The transition thresholds were NO2 similar to 20 ppb for daytime and NO2 similar to 25 ppb for nighttime conditions. Under low-NOx conditions, NACs increased with NO2, while the NO3 concentrations and (NO3-)/NACs ratios were lower, implying organic-dominated products. Under high-NOx conditions, NAC concentrations did not further increase with NO2, while the NO3- concentrations and (NO3-)/NACs ratios showed increasing trends, signaling a shift from organic- to inorganic-dominated products. Nighttime enhancements were observed for 3M4NC and 4M5NC, while daytime enhancements were noted for 4NP, 2M4NP, and DMNP, indicating different formation pathways for these two groups of NACs. Our analysis suggested that the aqueous-phase oxidation was likely the major formation pathway of 4M5NC and 3M5NC, while photo-oxidation of toluene and benzene in the presence of NO2 could be more important for the formation of nitrophenol and its derivatives. Using the (3M4NC+4M5NC) / 4NP ratios as an indicator of the relative contribution of aqueous-phase and gas-phase oxidation pathways to NAC formation, we observed that the relative contribution of aqueous-phase pathways increased at elevated ambient RH and remained constant at RH > 30 %. We also found that the concentrations of VOC precursors (e.g., toluene and benzene) and aerosol surface area acted as important factors in promoting NAC formation, and photolysis as an important loss pathway for nitrophenols.
31.	Wang, Y. J., et al. (författare) The secondary formation of organosulfates under interactions between biogenic emissions and anthropogenic pollutants in summer in Beijing 2018 Ingår i: Atmospheric Chemistry and Physics. - : Copernicus GmbH. - 1680-7316 .- 1680-7324. ; 18:14, s. 10693-10713 Tidskriftsartikel (refereegranskat)abstract Organosulfates (OSs) with ambiguous formation mechanisms are a potential source of "missing secondary organic aerosol (SOA)" in current atmospheric models. In this study, we chemically characterized OSs and nitrooxy-OSs (NOSs) formed under the influence of biogenic emissions and anthropogenic pollutants (e.g., NOx, SO42-) in summer in Beijing. An ultrahigh-resolution mass spectrometer equipped with an electrospray ionization source was applied to examine the overall molecular composition of S-containing organics. The number and intensities of S-containing organics, the majority of which could be assigned as OSs and NOSs, increased significantly during pollution episodes, which indicated their importance for SOA accumulation. To further investigate the distribution and formation of OSs and NOSs, high-performance liquid chromatography coupled with mass spectrometry was employed to quantify 10 OSs and 3 NOS species. The total concentrations of quantified OSs and NOSs were 41.4 and 13.8 ng m(-3), respectively. Glycolic acid sulfate was the most abundant species among all the quantified species, followed by monoterpene NOSs (C10H16NO7S-). The total concentration of three isoprene OSs was 14.8 ng m(-3) and the isoprene OSs formed via the HO2 channel were higher than those formed via the NO/NO2 channel. The OS concentration coincided with the increase in acidic sulfate aerosols, aerosol acidity, and liquid water content (LWC), indicating the acid-catalyzed aqueousphase formation of OSs in the presence of acidic sulfate aerosols. When sulfate dominated the accumulation of secondary inorganic aerosols (SIAs; sulfate, nitrate, and ammonium; SO42-/SIA > 0.5), OS formation would obviously be promoted as the increasing of acidic sulfate aerosols, aerosol LWC, and acidity (pH < 2.8). Otherwise, acid-catalyzed OS formation would be limited by lower aerosol acidity when nitrate dominated the SIA accumulation. The nighttime enhancement of monoterpene NOSs suggested their formation via the nighttime NO3-initiated oxidation of monoterpene under high-NOx conditions. However, isoprene NOSs are presumed to form via acid-catalyzed chemistry or reactive uptake of oxidation products of isoprene. This study provides direct observational evidence and highlights the secondary formation of OSs and NOSs via the interaction between biogenic precursors and anthropogenic pollutants (NOx, SO2, and SO42-). The results imply that future reduction in anthropogenic emissions can help to reduce the biogenic SOA burden in Beijing or other areas impacted by both biogenic emissions and anthropogenic pollutants.
32.	Zhao, D. F., et al. (författare) Size-dependent hygroscopicity parameter (κ) and chemical composition of secondary organic cloud condensation nuclei 2015 Ingår i: Geophysical Research Letters. - 1944-8007. ; 42:24 Tidskriftsartikel (refereegranskat)abstract Secondary organic aerosol components (SOA) contribute significantly to the activation of cloud condensation nuclei (CCN) in the atmosphere. The CCN activity of internally mixed submicron SOA particles is often parameterized assuming a size-independent single-hygroscopicity parameter κ. In the experiments done in a large atmospheric reactor (SAPHIR, Simulation of Atmospheric PHotochemistry In a large Reaction chamber, Jülich), we consistently observed size-dependent κ and particle composition for SOA from different precursors in the size range of 50nm–200nm. Smaller particles had higher κ and a higher degree of oxidation, although all particles were formed from the same reaction mixture. Since decreasing volatility and increasing hygroscopicity often covary with the degree of oxidation, the size dependence of composition and hence of CCN activity can be understood by enrichment of higher oxygenated, low-volatility hygroscopic compounds in smaller particles. Neglecting the size dependence of κ can lead to significant bias in the prediction of the activated fraction of particles during cloud formation.
33.	Khokarale, Santosh G., et al. (författare) Metal free synthesis of ethylene and propylene carbonate from alkylene halohydrin and CO2 at room temperature 2019 Ingår i: RSC Advances. - : The Royal Society of Chemistry. - 2046-2069. ; 9:58, s. 34023-34031 Tidskriftsartikel (refereegranskat)abstract Herein we describe a metal free and one-pot pathway for the synthesis of industrially important cyclic carbonates such as ethylene carbonate (EC) and propylene carbonates (PC) from molecular CO2 under mild reaction conditions. In the actual synthesis, the alkylene halohydrins such as alkylene chloro- or bromo or iodohydrin and organic superbase, 1,8-diazabicyclo-[5.4.0]-undec-7-ene (DBU) reacted equivalently with CO2 at room temperature. The syntheses of cyclic carbonates were performed in DMSO as a solvent. Both 1,2 and 1,3 halohydrin precursors were converted into cyclic carbonates except 2-bromo- and iodoethanol, which were reacted equivalently with DBU through n-alkylation and formed corresponding n-alkylated DBU salts instead of forming cyclic carbonates. NMR analysis was used to identify the reaction components in the reaction mixture whereas this technique was also helpful in terms of understanding the reaction mechanism of cyclic carbonate formation. The mechanistic study based on the NMR analysis studies confirmed that prior to the formation of cyclic carbonate, a switchable ionic liquid (SIL) formed in situ from alkylene chlorohydrin, DBU and CO2. As a representative study, the synthesis of cyclic carbonates from 1,2 chlorohydrins was demonstrated where the synthesis was carried out using chlorohydrin as a solvent as well as a reagent. In this case, alkylene chlorohydrin as a solvent not only replaced DMSO in the synthesis but also facilitated an efficient separation of the reaction components from the reaction mixture. The EC or PC, [DBUH][Cl] as well as an excess of the alkylene chlorhydrin were separated from each other following solvent extraction and distillation approaches. In this process, with the applied reaction conditions, >90% yields of EC and PC were achieved. Meanwhile, DBU was recovered from in situ formed [DBUH][Cl] by using NaCl saturated alkaline solution. Most importantly here, we developed a metal free, industrially feasible CO2 capture and utilization approach to obtain EC and PC under mild reaction conditions.
34.	Kosaraju, Sravya, 1983 (författare) A review of the importance of recycling lithium-ion batteries for lithium, in view of impending electric vehicle industry 2012 Rapport (övrigt vetenskapligt/konstnärligt)abstract Automobile electrification is one the technological developments, that will commence an earth friendly transport system, by mitigating emissions and hopefully lead to a less fossil fuel dependent society. With commercial success attained by models like Nissan’s leaf and Chevy’s Volt, the consumer market looks promising to assimilate vehicle electrification. At present these technologies include HEVs (hybrid electric vehicles), PHEVs (plug-in hybrid electric vehicles), EVs (complete electric vehicles).A closer look at these technologies will lead us to one of the crucial components of electric vehicles, the “batteries”. This component decides one of the key performance factors which is the energy storage and usage, which means it is the basis for public acceptability.The lithium-ion battery chemistries are chosen to fulfill this requirement. Although lithium constitutes of a small fraction of the complete battery weight, still its contin-ued availability in future is debated among many resource analysts.
35.	Li, Xianchan, 1982, et al. (författare) Nanopore Opening at Flat and Nanotip Conical Electrodes during Vesicle Impact Electrochemical Cytometry 2018 Ingår i: ACS Nano. - : American Chemical Society (ACS). - 1936-0851 .- 1936-086X. ; 12:3, s. 3010-3019 Tidskriftsartikel (refereegranskat)abstract The oxidation of catecholamine at a microelectrode, following its release from individual vesicles, allows interrogation of the content of single nanometer vesicles with vesicle impact electrochemical cytometry (VIEC). Previous to this development, there were no methods available to quantify the chemical load of single vesicles. However, accurate quantification of the content is hampered by uncertainty in the proportion of substituent molecules reaching the electrode surface (collection efficiency). In this work, we use quantitative modeling to calculate this collection efficiency. For all vesicles except those at the very edge of the electrode, modeling shows that ∼100% oxidation efficiency is achieved when employing a 33 μm diameter disk microelectrode for VIEC, independent of the location of the vesicle release pore. We use this to experimentally determine a precise distribution of catecholamine in individual vesicles extracted from PC12 cells. In contrast, we calculate that when a nanotip conical electrode (∼4 μm length, ∼1.5 μm diameter at the base) is employed, as in intracellular VIEC (IVIEC), the current-time response depends strongly on the position of the catecholamine-releasing pore in the vesicle membrane. When vesicle release occurs with the pore opening occurring far from the electrode, lower currents and partial oxidation (∼75%) of the catecholamine are predicted, as compared to higher currents and ∼100% oxidation, when the pore is close to/at the electrode surface. As close agreement is observed between the experimentally measured vesicular content in intracellular and extracted vesicles from the same cell line using nanotip and disk electrodes, respectively, we conclude that pores open at the electrode surface. Not only does this suggest that electroporation of the vesicle membrane is the primary driving force for catecholamine release from vesicles at polarized electrodes, but it also indicates that IVIEC with nanotip electrodes can directly assess vesicular content without correction. © 2018 American Chemical Society.
36.	Ramstedt, Madeleine, et al. (författare) Bacterial surfaces in geochemistry : how can x-ray photoelectron spectroscopy help? 2019 Ingår i: Analytical geomicrobiology. - Cambridge : Cambridges Institutes Press. - 9781107070332 - 9781107707399 ; , s. 262-287 Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract Processes occurring at surfaces and interfaces are very important in environmental systems, necessitating surface-specific characterization tools that can help us understand processes at and specific properties of surfaces and interfaces, and their role in biogeochemical systems. This chapter describes the use and application of X-ray photoelectron spectroscopy (XPS) to study interfacial processes of relevance for geomicrobiology. Examples are given from studies determining cell wall composition, acid–base properties, cell surface charge, metal adsorption onto bacterial cells, and bacterial surface–induced precipitation of secondary minerals. As XPS is an ultrahigh-vacuum technique, several sample preparation methods have been applied to enable analysis of bacterial samples, including analysis of freeze-dried samples as well as frozen bacterial suspensions. These are described and discussed alongside advantages and disadvantages of different approaches, with a special focus on fast-freezing and the cryogenic technique.
37.	Bergman, Jenny, et al. (författare) Counting the number of enzymes immobilized onto a nanoparticle-coated electrode 2018 Ingår i: Analytical and Bioanalytical Chemistry. - : Springer Science and Business Media LLC. - 1618-2642 .- 1618-2650. ; 410:6, s. 1775-1783 Tidskriftsartikel (refereegranskat)abstract To immobilize enzymes at the surface of a nanoparticle-based electrochemical sensor is a common method to construct biosensors for non-electroactive analytes. Studying the interactions between the enzymes and nanoparticle support is of great importance in optimizing the conditions for biosensor design. This can be achieved by using a combination of analytical methods to carefully characterize the enzyme nanoparticle coating at the sensor surface while studying the optimal conditions for enzyme immobilization. From this analytical approach, it was found that controlling the enzyme coverage to a monolayer was a key factor to significantly improve the temporal resolution of biosensors. However, these characterization methods involve both tedious methodologies and working with toxic cyanide solutions. Here we introduce a new analytical method that allows direct quantification of the number of immobilized enzymes (glucose oxidase) at the surface of a gold nanoparticle coated glassy carbon electrode. This was achieved by exploiting an electrochemical stripping method for the direct quantification of the density and size of gold nanoparticles coating the electrode surface and combining this information with quantification of fluorophore-labeled enzymes bound to the sensor surface after stripping off their nanoparticle support. This method is both significantly much faster compared to previously reported methods and with the advantage that this method presented is non-toxic.
38.	Karlsson, Therese, 1987, et al. (författare) Hyperspectral imaging and data analysis for detecting and determining plastic contamination in seawater filtrates 2016 Ingår i: Journal of Near Infrared Spectroscopy. - Chichester, England : SAGE Publications. - 0967-0335 .- 1751-6552. ; 24:2, s. 141-149 Tidskriftsartikel (refereegranskat)abstract One possible way of monitoring plastic particles in sea water is by imaging spectroscopic measurements on filtrates. The idea is that filters from seawater sampling can be imaged in many wavelengths and that a multivariate data analysis can give information on (1) spatial location of plastic material on the filter and (2) composition of the plastic materials. This paper reports on simulated samples with spiked reference plastic particles, and real seawater filtrates containing microplastic pollutants. These real samples were previously identified through visual examination in a microscope. The samples were imaged using three different imaging systems. The different wavelength ranges were 375–970nm, 960–1662nm and 1000–2500nm. Data files from all three imaging systems were analysed by hyperspectral image analysis. The method using the wavelength span 1000–2500nm was shown to be the most applicable to this specific type of samples and gave a 100% particle recognition on reference plastic, above 300 µm and an 84% pixel recognition on household polyethylene plastic. When applied to environmental samples the technique showed an increase in identified particles compared with visual investigations. These initial tests indicate a potential underestimation of microplastics in environmental samples. This is the first study to demonstrate that hyperspectral imaging techniques can be used to study microplastics down to 300µm, which is a common size limit used in microplastic surveys.
39.	Li, Jing, et al. (författare) Towards the mechanism of electrochemical activity and self-healing of 1 wt% PTSA doped polyaniline in alkyd composite polymer coating : Combined AFM-based studies 2016 Ingår i: RSC Advances. - : Royal Society of Chemistry. - 2046-2069. ; 6:23, s. 19111-19127 Tidskriftsartikel (refereegranskat)abstract A composite solvent-borne alkyd coating with 1 wt% p-toluene sulfonic acid (PTSA) doped polyaniline (PANI) was prepared. The mechanisms of electrochemical activity and self-healing properties of the composite coating were investigated by in situ atomic force microscopy (AFM), intermodulation AFM (ImAFM), electrochemical controlled (EC)-AFM combined with cyclic voltammetry (CV), Kelvin force microscopy (KFM), and Fourier transform infrared spectroscopy (FTIR), as well as open-circuit potential (OCP) and electrochemical impedance spectroscopy (EIS) methods. The ImAFM demonstrates the multiphase structure of the composite coating and a high compatibility between the doped PANI and alkyd matrix. The CV and EC-AFM results reveal a high electrochemical activity of the doped PANI in the composite coating as well as reversible redox reactions between the emeraldine salt (ES) and leuco emeraldine base (LB) forms. The Volta potential mapping of KFM demonstrates a strong self-healing ability of the doped PANI in air conditions. The good electrochemical connection between the fine network of PANI in the composite coating and metal surface underneath enable the occurrence of reversible redox reaction between the ES/LB forms of doped PANI and a concomitant release of dopant anions both in air and in 3 wt% NaCl solution as demonstrated by OCP and EIS results. These therefore lead to the strong passivation and self-healing effect of the composite coated on the carbon steel surface.
40.	Nyandoro, Stephen S., 1975, et al. (författare) N-Cinnamoyltetraketide Derivatives from the Leaves of Toussaintia orientalis 2015 Ingår i: Journal of natural products. - : American Chemical Society (ACS). - 0163-3864 .- 1520-6025. ; 78:8, s. 2045-2050 Tidskriftsartikel (refereegranskat)abstract Seven N-cinnamoyltetraketides (1–7), including the new Z-toussaintine E (2), toussaintine F (6), and toussaintine G (7), were isolated from the methanol extract of the leaves of Toussaintia orientalis using column chromatography and HPLC. The configurations of E-toussaintine E (1) and toussaintines A (3) and D (5) are revised based on single-crystal X-ray diffraction data from racemic crystals. Both the crude methanol extract and the isolated constituents exhibit antimycobacterial activities (MIC 83.3–107.7 μM) against the H37Rv strain of Mycobacterium tuberculosis. Compounds 1, 3, 4, and 5 are cytotoxic (ED50 15.3–105.7 μM) against the MDA-MB-231 triple negative aggressive breast cancer cell line.
41.	Rzepka, Przemyslaw, et al. (författare) CO2-Induced Displacement of Na+ and K+ in Zeolite INaKI-A 2018 Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 122:30, s. 17211-17220 Tidskriftsartikel (refereegranskat)abstract Adsorption technologies offer opportunities to remove CO2 from gas mixtures, and zeolite A has good properties that include a high capacity for the adsorption of CO2 . It has been argued that its abilities to separate CO2 from N-2 in flue gas and CO2 from CH4 in raw biogas can be further enhanced by replacing Na+ with K+ in the controlling pore window apertures. In this study, several compositions of I Na12-xKxI-A were prepared and studied with respect to the adsorption of CO2 N-2, and CH4, and the detailed structural changes were induced by the adsorption of CO2. The adsorption of CO2 gradually decreased on an increasing content of K+, whereas the adsorption of N-2 and CH4 was completely nulled already at relatively small contents of K. Of the studied samples, INa9K3I-A exhibited the highest CO2 over N-2/CH4 selectivities, with a(CO2/N-2 ) > 21 000 and a(CO2/CH4) > 8000. For samples with and without adsorbed CO2 analyses of powder X-ray diffraction (PXRD) data revealed that K+ preferred to substitute Na+ at the eight-ring sites. The Na(+ )ions at the six-ring sites were gradually replaced by K+ on an increasing content, and these sites split into two positions on both sides of the six-ring mirror plane. It was observed that both the eight-ring and six-ring sites tailored the maximum adsorption capacity for CO2 and possibly also the diffusion of CO2 into the alpha-cavities of INa12-xKxI-A. The adsorption of CH4 and N-2 on the other hand appeared to be controlled by the K+ ions blocking the eight-ring windows. The in situ PXRD study revealed that the positions of the extra-framework cations were displaced into the a-cavities of INa12(_)x,KxI-A on the adsorption of CO2 . For samples with a low content of K+, the repositioning of the cations was consistent with a mutual attraction with the adsorbed CO(2 )molecules.
42.	Seisenbaeva, Gulaim, et al. (författare) Molecular insight into the mode-of-action of phosphonate monolayers as active functions of hybrid metal oxide adsorbents. Case study in sequestration of rare earth elements 2015 Ingår i: RSC Advances. - : Royal Society of Chemistry (RSC). - 2046-2069. ; 5:31, s. 24575-24585 Tidskriftsartikel (refereegranskat)abstract The insight into the molecular aspects of ligand grafting and potential maximal capacity of hybrid organic-inorganic adsorbents bearing phosphonate ligand monolayers as active functions was obtained by single crystal X-ray studies of ligand-functionalized titanium alkoxide complexes. The attachment of molecules occurs generally in the tripodal vertical fashion with the minimal distance between them being about 8.7 angstrom, resulting in 0.19 nm(2) as the minimal surface area per function. In the present experimental work the theoretical loading capacity could almost be achieved for functionalization of mesoporous nanorods of anatase with imino-bis-methylphosphonic acid (IMPA, NH(CH2PO3H2)(2)) or aminoethylphosphonic acid (AEPA, H2NC2H4PO3H2). The products had the same morphology as the starting material, as was established by SEM and optical microscopy. The size and structure of the individual nanoparticles of the constituting inorganic component of the material were preserved and practically unchanged through the surface modification, as established by powder XRD and EXAFS studies. The surface area of the inorganic-organic hybrids decreased somewhat from the initial similar to 250 m(2) g(-1), on adsorption of AEPA (0.21 mmol g(-1)) to similar to 240 m(2) g(-1), and on adsorption of IMPA (0.17 mmol g(-1)) to similar to 190 m(2) g(-1). The ligands were bound effectively to the surface according to TGA, EDS and FTIR analyses and remained in the mono-deprotonated form. The produced hybrid adsorbents had for the selected pH (3.5) high capacities towards adsorption of Rare Earth Element (REE) cations, but with equilibria achieved relatively slowly. The composition of the surface complexes was determined as M : L = 1 : 1 for IMPA, but varied for the AEPA from 1 : 3 to 1 : 1 dependent on the REE, which can be interpreted in terms of charge compensation as the major driving force behind binding. The cation desorption in strongly acidic media for recuperation of the adsorbed REE and the relative capacity of the re-used adsorbent have been quantified.
43.	Ahrens, Lutz, et al. (författare) Fate and effects of poly- and perfluoroalkyl substances in the aquatic environment: A review 2014 Ingår i: Environmental Toxicology and Chemistry. - : Wiley. - 0730-7268 .- 1552-8618. ; 33, s. 1921-1929 Forskningsöversikt (refereegranskat)abstract Polyfluoroalkyl and perfluoroalkyl substances (PFASs) are distributed ubiquitously in the aquatic environment, which raises concern for the flora and fauna in hydrosystems. The present critical review focuses on the fate and adverse effects of PFASs in the aquatic environment. The PFASs are continuously emitted into the environment from point and nonpoint sources such as sewage treatment plants and atmospheric deposition, respectively. Although concentrations of single substances may be too low to cause adverse effects, their mixtures can be of significant environmental concern. The production of C-8-based PFASs (i.e., perfluorooctane sulfonate [PFOS] and perfluorooctanoate [PFOA]) is largely phased out; however, the emissions of other PFASs, in particular short-chain PFASs and PFAS precursors, are increasing. The PFAS precursors can finally degrade to persistent degradation products, which are, in particular, perfluoroalkane sulfonates (PFSAs) and perfluoroalkyl carboxylates (PFCAs). In the environment, PFSAs and PFCAs are subject to partitioning processes, whereby short-chain PFSAs and PFCAs are mainly distributed in the water phase, whereas long-chain PFSAs and PFCAs tend to bind to particles and have a substantial bioaccumulation potential. However, there are fundamental knowledge gaps about the interactive toxicity of PFAS precursors and their persistent degradation products but also interactions with other natural and anthropogenic stressors. Moreover, because of the continuous emission of PFASs, further information about their ecotoxicological potential among multiple generations, species interactions, and mixture toxicity seems fundamental to reliably assess the risks for PFASs to affect ecosystem structure and function in the aquatic environment. (c) 2014 SETAC
44.	Ahrens, Lutz (författare) Temporal Variations of Cyclic and Linear Volatile Methylsiloxanes in the Atmosphere Using Passive Samplers and High-Volume Air Samplers 2014 Ingår i: Environmental Science and Technology. - : American Chemical Society (ACS). - 0013-936X .- 1520-5851. ; 48, s. 9374-9381 Tidskriftsartikel (refereegranskat)abstract Cyclic and linear volatile methylsiloxanes (cVMSs and IVMSs, respectively) were measured in ambient air over a period of over one year in Toronto, Canada. Air samples were collected using passive air samplers (PAS) consisting of sorbent-impregnated polyurethane foam (SIP) disks in parallel with high volume active air samplers (HV-AAS). The average difference between the SIP-PAS derived concentrations in air for the individual VMSs and those measured using HV-AAS was within a factor of 2. The air concentrations (HV-AAS) ranged 22-351 ng m(-3) and 1.3-15 ng m(-3) for Sigma cVMSs (D-3, D-4, D-5, D-6) and Sigma lVMSs (L-3, L-4, L-5), respectively, with decamethylcyclopentasiloxane (D-5) as the dominant compound (similar to 75% of the Sigma VMSs). Air masses arriving from north to northwest (i.e., less populated areas) were significantly less contaminated with VMSs compared to air arriving from the south that are impacted by major urban and industrial areas in Canada and the U.S. (p < 0.05). In addition, air concentrations of Sigma cVMSs were lower during major snowfall events (on average, 73 ng m(-3)) in comparison to the other sampling periods (121 ng m(-3)). Ambient temperature had a small influence on the seasonal trend of VMS concentrations in air, except for dodecamethylcyclohexasiloxane (D-6), which was positively correlated with the ambient temperature (p < 0.001).
45.	Eklund, Lars (författare) Asymmetric and symmetric hydration of hydrated anions in aqueous solution 2011 Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract The interaction between solvent and solute is a very important chemical property that has large impact on the chemical reactions taking place. In Paper I and II the structure of hydrated sulfite, selenite and selenate in aqueous solutions are determined and compared. The sulfite is also compared with earlier work and new work has been done to show the difference in symmetric an asymmetric hydration. The first hydration shell of sulfite and selenite has been shown to be asymmetric with large influences on the properties of these ionic aqueous solutions, it is therefore vital that these structures are known. Furthermore, the polyatomic anions studied have been shown to be structure makers, and this greatly affects the thermodynamic properties of the solutions. One can conclude that the series of the solutions, from weakest to strongest structure maker, is selenite < selenate < sulfite < sulfate. This indicates a trend in the hydration behavior of oxoanions where higher oxidation and symmetry leads to stronger structure making behavior in addition to the expected effect generated by increased charge density. In conclusion, the effects of asymmetric hydration can be seen in the ions studied with great effect to the physico-chemical properties of the hydrated ions and the reactions that they are involved in.
46.	Gallego-Urrea, Julian A., 1977, et al. (författare) Multimethod 3D characterization of natural plate-like nanoparticles: shape effects on equivalent size measurements 2014 Ingår i: Journal of nanoparticle research. - : Springer Science and Business Media LLC. - 1388-0764 .- 1572-896X. ; 16:5 Tidskriftsartikel (refereegranskat)abstract The fundamental properties and processes that govern nanoparticle behavior in colloidal dispersions are critical to predict their performance in applications and also their environmental and health implications. Illite is a platy clay mineral that is present in large amounts in aquatic environments and can be used as a model natural particle for environmental risk assessment. However, the high-aspect ratio of illite makes conventional analysis, usually assuming a spherical size, insufficient for the assessment of shape-dependent properties. In the current paper, a multimethod characterization of a suspension of illite particles was done using atomic force microscopy, scanning electron microscopy, dynamic light scattering (DLS), nanoparticle tracking analysis, differential centrifugal sedimentation, and centrifugal- field flow fractionation coupled to multiangle light scattering and DLS. The relation between the different measurands was investigated, and the effect of the shape on the equivalent particle size was reported. While some of the used techniques are capable of assessing the aspect ratio of illite, the results confirm the need for multiple techniques and analysis of different types of measurands especially for high-aspect-ratio particles.
47.	Halat, David M., et al. (författare) Natural abundance solid-state S-33 NMR study of NbS3: applications for battery conversion electrodes 2019 Ingår i: Chemical Communications. - : Royal Society of Chemistry (RSC). - 1364-548X .- 1359-7345. ; 55:84, s. 12687-12690 Tidskriftsartikel (refereegranskat)abstract We report ultra-wideline, high-field natural abundance solid-state S-33 NMR spectra of the Li-ion battery conversion electrode NbS3, the first S-33 NMR study of a compound containing disulfide (S-2(2-)) units. The large quadrupolar coupling parameters (C-Q approximate to 31 MHz) are consistent with values obtained from DFT calculations, and the spectra provide evidence for the linear Peierls distortion that doubles the number of S-33 sites.
48.	Halleröd, Jenny, 1987, et al. (författare) Solubility Thermodynamics of CyMe-BTBP in Various Diluents Mixed with TBP 2018 Ingår i: Journal of Solution Chemistry. - : Springer Science and Business Media LLC. - 0095-9782 .- 1572-8927. ; 47:6, s. 1021-1036 Tidskriftsartikel (refereegranskat)abstract The two organic ligands 6,6'-bis(5,5,8,8-tetramethyl-5,6,7,8-tetrahydrobenzo[1,2,4]triazin-3-yl)[2,2']bipyridine (CyMe-BTBP) and tri-butyl phosphate (TBP) have previously been investigated in different diluents for use within recycling of used nuclear fuel through solvent extraction. The thermodynamic parameters, , , and , of the CyMe-BTBP solubility in three diluents (cyclohexanone, octanol and phenyl trifluoromethyl sulfone) mixed with TBP have been studied at 288, 298 and 308 K, both as pristine solutions and pre-equilibrated with 4 molL nitric acid. In addition, the amount of acid in the organic phase and density change after pre-equilibration have been measured. The solubility of CyMe-BTBP increases with an increased temperature in all systems, especially after acid pre-equilibration. This increased CyMe-BTBP solubility after pre-equilibration could be explained by acid dissolution into the solvent. Comparing the and calculated using with the same parameters derived from a linear fit indicates temperature independence of all three thermodynamic systems. The change in enthalpy is positive in all solutions.
49.	Harley, Steven J., et al. (författare) Geochemical kinetics via the Swift-Connick equations and solution NMR 2011 Ingår i: Geochimica et Cosmochimica Acta. - : Elsevier BV. - 0016-7037 .- 1872-9533. ; 75:13, s. 3711-3725 Tidskriftsartikel (refereegranskat)abstract Signal analysis in Nuclear Magnetic Resonance spectroscopy is among the most powerful methods to quantify reaction rates in aqueous solutions. To this end, the Swift-Connick approximations to the Bloch-McConnell equations have been used extensively to estimate rate parameters for elementary reactions. The method is primarily used for O-17 NMR in aqueous solutions, but the list of geochemically relevant nuclei that can be used is long, and includes Si-29, Al-27, F-19, C-13 and many others of particular interest to geochemists. Here we review the derivation of both the Swift-Connick and Bloch-McConnell equations and emphasize assumptions and quirks. For example, the equations were derived for CW-NMR, but are used with modern pulse FT-NMR and can be applied to systems that have exchange rates that are shorter than the lifetime of a typical pulse. The method requires a dilute solution where the minor reacting species contributes a negligible amount of total magnetization. We evaluate the sensitivity of results to this dilute-solution requirement and also highlight the need for chemically well-defined systems if reliable data are to be obtained. The limitations in using longitudinal relaxation to estimate reaction rate parameters are discussed. Finally, we provide examples of the application of the method, including ligand exchanges from aqua ions and hydrolysis complexes, that emphasize its flexibility. Once the basic requirements of the Swift-Connick method are met, it allows geochemists to establish rates of elementary reactions. Reactions at this scale lend themselves well to methods of computational simulation and could provide key tests of accuracy. (C) 2011 Elsevier Ltd. All rights reserved.
50.	Karlsson, Toni, 1984 (författare) Recycling of Antimony and Zinc from Metal Oxide Varistors (MOVs) 2015 Licentiatavhandling (övrigt vetenskapligt/konstnärligt)

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