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  • Artemenko, A., et al. (författare)
  • Reference XPS spectra of amino acids
  • 2021
  • Konferensbidrag (refereegranskat)abstract
    • In this report we present XPS data for five amino acids (AAs) (tryptophan, methionine, glutamine, glutamic acid, and arginine) with different side chain groups measured in solid state (powder form). The theoretically and experimentally obtained chemical structure of AAs are compared. Here, we analyse and discuss C 1 s, N 1 s, O 1s and S 2p core level binding energies, FWHMs, atomic concentrations of the functional groups in AAs. The experimentally obtained and theoretically calculated ratio of atomic concentrations are compared. The zwitterionic nature of methionine and glutamine in solid state was determined from protonated amino groups in N 1s peak and deprotonated carboxylic groups in the C 1s spectrum. The obtained XPS results for AAs well correspond with previously reported data.
  • Barišić, Antun, et al. (författare)
  • Experimental Data Contributing to the Elusive Surface Charge of Inert Materials in Contact with Aqueous Media
  • 2021
  • Ingår i: Colloids and interfaces. - : MDPI. - 2504-5377. ; 5:1
  • Tidskriftsartikel (övrigt vetenskapligt)abstract
    • We studied the charging of inert surfaces (polytetrafluoroethylene, i.e., PTFE; graphite; graphene; and hydrophobic silica) using classical colloid chemistry approaches. Potentiometric titrations showed that these surfaces acquired less charge from proton-related reactions than oxide minerals. The data from batch-type titrations for PTFE powder did not show an effect of ionic strength, which was also in contrast with results for classical colloids. In agreement with classical colloids, the electrokinetic results for inert surfaces showed the typical salt level dependence. In some cases, the point of zero net proton charge as determined from mass and tentatively from acid–base titration differed from isoelectric points, which has also been previously observed, for example by Chibowski and co-workers for ice electrolyte interfaces. Finally, we found no evidence for surface contaminations of our PTFE particles before and after immersion in aqueous solutions. Only in the presence of NaCl-containing solutions did cryo-XPS detect oxygen from water. We believe that our low isoelectric points for PTFE were not due to impurities. Moreover, the measured buffering at pH 3 could not be explained by sub-micromolar concentrations of contaminants. The most comprehensive explanation for the various sets of data is that hydroxide ion accumulation occurred at the interfaces between inert surfaces and aqueous solutions.
  • Khokarale, Santosh G., et al. (författare)
  • One-Pot, Metal-Free Synthesis of Dimethyl Carbonate from CO2 at Room Temperature
  • 2020
  • Ingår i: Sustainable Chemistry. - : MDPI. - 2673-4079. ; 1:3, s. 298-314
  • Tidskriftsartikel (refereegranskat)abstract
    • Herein, we report on the metal-free, one-pot synthesis of industrially important dimethyl carbonate (DMC) from molecular CO2 under ambient conditions. In this process, initially the CO2 was chemisorbed through the formation of a switchable ionic liquid (SIL), [DBUH] [CH3CO3], by the interaction of CO2 with an equivalent mixture of organic superbase 1,8-diazabicyclo-[5.4.0]-undec-7-ene (DBU) and methanol. The obtained SIL further reacted with methyl iodide (CH3I) to form DMC. The synthesis was carried out in both dimethyl sulfoxide (DMSO) and methanol. Methanol is preferred, as it not only served as a reagent and solvent in CO2 capture and DMC synthesis, but it also assisted in controlling the side reactions between chemical species such as CH3I and [DBUH]+ cation and increased the yield of DMC. Hence, the use of methanol avoided the loss of captured CO2 and favored the formation of DMC with high selectivity. Under the applied reaction conditions, 89% of the captured CO2 was converted to DMC. DBU was obtained, achieving 86% recovery of its salts formed during the synthesis. Most importantly, in this report we describe a simple and renewable solvent-based process for a metal-free approach to DMC synthesis under industrially feasible reaction conditions.
  • Liu, Yuan (författare)
  • Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals
  • 2016
  • Doktorsavhandling (övrigt vetenskapligt)abstract
    • In this thesis H-bonded systems (natural gas hydrates, water clusters, and crystal ice) are studied by density functional theory (DFT) computations.Natural gas hydrates (NGHs) play an important role in energy and environmental fields: NGHs are considered as a promising backup energy resource in the near-future due to their tremendous carbon content; improper exploration of NGHs could induce geological disasters and aggravate the greenhouse effect. In addition, many technologies based on gas hydrates are being applied and developed. The thermodynamic stabilities of various water cavities in different clathrate crystalline phases occupied by hydrocarbon gas molecules are studied by dispersion-corrected hybrid functionals. The Raman spectra of C-C and C-H stretching vibrations of hydrocarbon molecules in various water cavities in the solid state are derived. The trends of C-H stretching vibrational frequencies are found to follow the prediction by the “loose cage ─| tight cage” model. In addition, the trends and origins of 13C NMR chemical shifts of hydrocarbon molecules in various NGHs are presented. These theoretical results will enlarge the database of C-C and C-H stretching vibrational frequencies and 13C NMR parameters of hydrocarbon molecules in NGHs, and provide valuable information to help identify the types of clathrate phases and varieties of guest molecules included in NGHs samples taken from natural sites.The behavior of water clusters may help to understand the properties of its liquid and solid states. The thermodynamic stabilities and IR spectra of a small-, medium-, and large-sized water cluster are studied in this work. After full optimization of (H2O)20,54,100 using the hybrid functional B3LYP, the electronic energies, zero-point energies, internal energies, enthalpies, entropies, and Gibbs free energies of the water clusters are computed. The OH stretching vibrational IR spectra of (H2O)20,54,100 are also presented and split into sub-spectra for different H-bond types based on the specific contributions from each group. It is found that the OH stretching vibrational frequencies of water are sensitive to the conformations of the H-bonds and the vibrations of the H-bonds belonging to different types are located in separated regions in the IR spectra. Thus, the spectroscopic fingerprints will reflect the H-bond topology of the water molecules in a water cluster.Ice XI has been suggested to be involved in the process of planetary formation as a considerable electric field might be formed from the ferroelectric ice XI in space. IR and Raman spectroscopic technology can be directly used to identify the occurrence of ferroelectric ice XI in laboratory or extraterrestrial settings. Due to the difficulty for DFT to describe non-covalent systems, the performance of 16 different DFT methods applied on the ice Ih, VIII, IX, and XI crystal phases are assessed. Based on the computational accuracy and cost, the IR and Raman spectra of ice Ih and XI are derived and compared. The librational vibrations are found to be the identifier which can be used to distinguish ice Ih and ice XI in the universe. In addition, the existence only one kind of H-bond in ice Ih is demonstrated from the overlapping sub-spectra for different types of H-bonded pair configurations in 16 isomers of ice Ih.The region of water under negative pressure is an exotic land in lack of exploitation. Guest free clathrate hydrate (clathrate ice) of sII type has been recently confirmed experimentally at negative pressure. Does any other clathrate ice phase exist at negative pressure region? Since clathrate hydrate are isostructural with silica clathrate minerals and semiconductor clathrates, and crystal structure prediction by analogy with known structures and first-principles computations is an effective way to find new crystalline phases of solid materials, we are motived to look for new clathrate ice phases from silica or semiconductor clathrate materials based on first-principles computations. Borrowing the idea new clathrate frameworks of ZnO and SiC can be constructed by connecting their bubble clusters in different ways, new clathrate ice phases (sL, sL_I, sL_II, and sL_III) are generated by connecting the water bubble clusters according to different rules. Using the non-local dispersion-corrected vdW-DF2 functional, clathrate ice sL with ultralow density (0.6 g/cm3) is predicted by first-principles phase diagram computations to be stable under larger negative pressures than the sII phase. The phase diagram of water is thus extended into the lower negative pressure region.
  • Vucetic, Nemanja, et al. (författare)
  • Tuned Bis-Layered Supported Ionic Liquid Catalyst (SILCA) for Competitive Activity in the Heck Reaction of Iodobenzene and Butyl Acrylate
  • 2020
  • Ingår i: Catalysts. - : MDPI. - 2073-4344. ; 10:9
  • Tidskriftsartikel (refereegranskat)abstract
    • A thorough experimental optimization of supported ionic liquid catalyst (SILCA) was performed in order to obtain a stable and efficient catalyst for the Heck reaction. Out of fifteen proposed structures, propyl imidazolium bromide-tetramethylguanidinium pentanoate modified SiO2 loaded with PdCl2 appeared to be the most stable and to have a good activity in the reaction between butylacrylate and iodobezene, resulting in a complete conversion in 40 min at 100 °C, in four consecutive experiments. This study elucidated on the stability of the catalytic system with an ionic liquid layer during the catalyst synthesis but also under reaction conditions. In the bis-layered catalyst, the imidazolium moiety as a part of internal layer, brought rigidity to the structure, while in external layer pentanoic acid gave sufficiently acidic carboxylic group capable to coordinate 1,1,3,3-tetramethylguanidine (TMG) and thus, allow good dispersion of Pd nanoparticles. The catalyst was characterized by means of XPS, FT-IR, TEM, ICP-OES, ζ-potential, EDX, TGA, and 13C NMR. The release and catch mechanism was observed, whereas Pd re-deposition can be hindered by catalyst poisoning and eventual loss of palladium.
  • Halldin Stenlid, Joakim, 1987- (författare)
  • Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion
  • 2017
  • Doktorsavhandling (övrigt vetenskapligt)abstract
    • The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. The thesis also covers the study of corrosion of copper-based materials. The latter is motivated by the proposed use of copper as encapsulating material for spent nuclear fuel in Sweden.In close collaboration with experimental groups, state-of-the-art computational methods were employed for the study of chemistry at the atomic scale. First, oxidation of nanoparticulate copper was examined in anoxic aqueous media in order to better understand the copper-water thermodynamics in relation to the corrosion of copper material under oxygen free conditions. With a similar ambition, the water-cuprite interface was investigated with regards to its chemical composition and reactivity. This was compared to the behavior of methanol and hydrogen sulfide at the cuprite surface.An overall ambition during the development of computational methods for the analysis of chemical bonding was to bridge the gap between molecular and materials chemistry. Theory and results are thus presented and applied in both a molecular and a solid-state framework. A new property, the local electron attachment energy, for the characterization of a compound’s local electrophilicity was introduced. Together with the surface electrostatic potential, the new property predicts and rationalizes regioselectivity and trends of molecular reactions, and interactions on metal and oxide nanoparticles and extended surfaces.Detailed atomistic understanding of chemical processes is a prerequisite for the efficient development of chemistry. We therefore envisage that the results of this thesis will find widespread use in areas such as heterogeneous catalysis, drug discovery, and nanotechnology.
  • Mousavinejad, Atiyeh, et al. (författare)
  • Nickel-Based Metal–Organic Frameworks to Improve the CO2/CH4 Separation Capability of Thin-Film Pebax Membranes
  • 2020
  • Ingår i: Industrial & Engineering Chemistry Research. - : American Chemical Society (ACS). - 0888-5885 .- 1520-5045. ; 59:28, s. 12834-12844
  • Tidskriftsartikel (refereegranskat)abstract
    • Incorporating metal–organic frameworks (MOFs) into the thin layer of thin-film composite (TFC) membranes is an effective way of improving the CO2/CH4 separation performance. In this study, porous polyethersulfone (PES) membranes were surface-coated with a novel CO2-permeable layer consisting of CO2-philic Pebax and nickel-based MOF particles. The MOF particles were synthesized using nickel(II) acetate tetrahydrate as a metal source and 2-amino-1,4-dicarboxybenzene (NH2-BDC) as an organic linker. The properties and performance of the MOFs and synthesized membranes were assessed using analytical techniques including differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), field-emission scanning electron microscopy (FE-SEM), and dynamic light scattering (DLS). DLS analysis showed that the MOF particle size range was in a range of 350–650 nm. Moreover, cross-sectional FE-SEM images depicted that a uniform and dense Pebax layer was shaped on top of the PES substrate. Well dispersion of the particles was demonstrated by surface FE-SEM imaging. DSC analysis showed that embedding Ni-NH2-BDC MOF particles into the Pebax-1657 film increased the crystallinity degree and the glass-transition temperature (Tg) of resulted membranes. To evaluate the membrane’s separation performance, permeation experiments were performed with CO2, CH4, and CO2/CH4 mixtures at ambient temperature. Embedding 5 wt % Ni-based MOF particles improved the CO2 permeability and CO2/CH4 selectivity from 19.05 Barrer and 32.2 to 31.55 Barrer and 94, respectively, compared to MOF-free membranes. Loading MOF particles into the Pebax matrix also improved the real gas separation factor. The obtained results demonstrate the great potential of the fabricated TFC membranes for gas separation.
  • Shukla, Shashi Kant, 1983-, et al. (författare)
  • Melting point of ionic liquids
  • 2020
  • Ingår i: Encyclopedia of ionic liquids. - Singapore : Springer. - 9789811067396 ; , s. 1-9
  • Bokkapitel (övrigt vetenskapligt)
  • Yun, Jingwei, et al. (författare)
  • Surface Composition Dependence on the Ice Nucleating Ability of Potassium-Rich Feldspar
  • 2020
  • Ingår i: ACS Earth and Space Chemistry. - : American Chemical Society (ACS). - 2472-3452. ; 4:6, s. 873-881
  • Tidskriftsartikel (refereegranskat)abstract
    • Mineral dust particles are one of the most abundant types of ice nucleating particles in the atmosphere. During atmospheric transport, these particles can be coated with water-soluble solutes, which can modify their ice nucleating ability. Although previous studies have shown that even low concentrations of water-soluble solutes can modify the ice nucleating properties of mineral dust particles, our understanding of this topic is far from complete. We examined the effects of a series of alkali metal nitrates at low concentrations (5 × 10–5 M to 5 × 10–3 M) on the surface composition and immersion freezing of potassium-rich feldspar (K-rich feldspar). Immersion freezing was investigated with the droplet freezing technique, and the surface composition was investigated with cryogenic X-ray photoelectron spectroscopy. K+ increased the median freezing temperature of the droplets, while the other alkali metal cations either had no effect or decreased the median freezing temperature. The changes in the median freezing temperature of the droplets due to the presence of nitrates followed the order K+ ≥ Li+ ≥ Na+ ≥ Rb+ ≥ Cs+ and, except for Cs+, were correlated to the K/Al ratio at the surface of K-rich feldspar. The K/Al ratio is possibly an indicator of the abundance of certain types of K-bearing microcline surfaces that drive the immersion freezing of K-rich feldspar, while Cs+ likely influences the immersion freezing of K-rich feldspar by an additional mechanism, possibly blocking ice nucleation sites by adsorption. Our work also shows that the cation charge density (charge density over the surface area of a single cation) is not a good predictor of the effects of cations on the immersion freezing of K-rich feldspar in our experiments.
  • Damas, Giane B., et al. (författare)
  • Carbon dioxide reduction mechanism on Ru-based electrocatalysts [Ru(bpy)(2)(CO)(2)](2+) : insights from first-principles theory
  • 2021
  • Ingår i: Sustainable Energy & Fuels. - : Royal Society of Chemistry. - 2398-4902. ; 5:23, s. 6066-6076
  • Tidskriftsartikel (refereegranskat)abstract
    • Solar fuel production through the so-called artificial photosynthesis has attracted a great deal of attention to the development of a new world energy matrix that is renewable and environmentally friendly. This process is characterized by light absorption with enough photon energy to generate conduction electrons, which drive the carbon dioxide reduction to produce organic fuels. It is also common to couple Ru-complex electrocatalysts to form a more efficient and selective hybrid system for this application. In this work, we have undertaken a thorough investigation of the redox reaction mechanism of Ru-based electrocatalysts by means of density functional theory (DFT) methods under the experimental conditions that have been previously reported. More specifically, we have studied the electrochemistry and catalytic activity of the [Ru(bpy)(2)(CO)(2)](2+) coordination complex. Our theoretical assessment supports the following catalytic cycle: (i) [Ru(bpy)(2)(CO)(2)](2+) is transformed into [Ru(bpy)(2)(CO)](0) upon two-electron reduction and CO release; (ii) [Ru(bpy)(2)(CO)](0) is protonated to form the [Ru(bpy)(2)(CO)H](+) hydride complex; (iii) CO2 is activated by the hydride complex through an electrophilic addition to form the [Ru(bpy)(2)(CO)(OCHO)](+) intermediate; (iv) the resulting formic acid ligand is released in solution; and, finally, (v) the CO ligand is reattached to the complex to recover the initial [Ru(bpy)(2)(CO)(2)](2+) catalyst.
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