| 1. |
- Ahonen-Jonnarth, Ulla, et al.
(author)
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Organic acids produced by mycorrhizal Pinus sylvestris exposed to elevated aluminium and heavy metals concentrations
- 2000
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In: New Phytologist. - : Wiley. - 0028-646X .- 1469-8137. ; 146:3, s. 557-567
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Journal article (peer-reviewed)abstract
- A cultivation method was developed to enable exposure of ectomycorrhizal plants with intact extramatrical mycelium to solutions containing different concentrations of aluminium or heavy metals. Pinus sylvestris seedlings colonized by Suillus variegatus (two isolates), Rhizopogon roseolus or Paxillus involutus (two isolates) were used. Seedlings were transferred to Petri dishes containing glass beads and exposed to elevated concentrations of Al, Cd, Cu, or Ni in two ways: immediately following transfer; and after allowing mycorrhizal seedlings to develop an extraradical mycelium that colonized the interface between the upper surface of the beads and the metal-containing solution. Production of organic acids in mycorrhizal and non-mycorrhizal systems was measured by withdrawing samples from the solution and analyzing by HPLC. In most experiments, levels of oxalic acid were significantly higher in mycorrhizal treatments than in non-mycorrhizal controls. The measured levels of organic acids were variable, but the results obtained suggest that production of oxalic acid is stimulated by exposure to elevated Al in mycorrhizal seedlings colonized by S. variegatus and R. roseolus. Elevated Al concentrations also increased oxalic acid production by non-mycorrhizal seedlings significantly in two of four Al experiments performed, but the measured concentrations were significantly lower than in corresponding mycorrhizal treatments in both cases. Malonic acid was found in the culture solution of non-mycorrhizal had P. involutus-colonized seedlings, but only trace amounts were found in S. variegatus or R. roseolus-infected seedlings. Citric, shikimic, lactic, acetic, propionic, fumaric, formic, iso-butyric and butyric acid were found in variable concentrations. Production of oxalic acid by seedlings ColoniZed by S. variegatus BL or P. involutus was not stimulated by exposure to 0.44 μM Cd or 17 μM Ni. Exposure to 0.157 mM CU in two separate experiments using P. involutus 87.017 and two strains of S. variegatus (BL and 159) appeared to stimulate production of oxalic acid irrespective of mycorrhizal status or species.
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| 2. |
- de Almeida, Katia Júlia, et al.
(author)
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Conformations, structural transitions and visible near-infrared absorption spectra of four-, five- and six-coordinated Cu(II) aqua complexes
- 2009
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In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 11:3, s. 508-519
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Journal article (peer-reviewed)abstract
- We have performed Car-Parrinello molecular dynamics simulations at ambient conditions for four-, five- and six-coordinated Cu(II) aqua complexes. The molecular geometry has been investigated in terms of Cu-O, Cu-H bond lengths and O-Cu-O bond angles and compared with earlier experimental measurement results and theoretical calculations. We find that the average Cu-O and Cu-H bond lengths increase with increasing coordination number. We have also observed relatively faster structural transition in the case of five- coordinated complex between trigonal bipyramidal and square pyramidal geometry. This result deviates from the findings of the earlier report (A. Pasquarello et al., Science, 2001, 291, 856) on copper( II) in aqueous solution and we attribute these differences to the neglect of solvent environment in our calculations. The averaged absorption spectra for the copper( II) aqua complexes have been computed using spin-restricted density functional linear response formalism taking 100 snap shots from a trajectory of 0.48 ps. We find that the calculated spectra are significantly different, showing clear features that distinguish each coordination model. Comparison with the experimentally reported absorption spectra is made wherever it is possible and the results obtained favor the distorted fivefold-coordination arrangement for the molecular structure of the Cu(II) ion in aqueous solution.
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| 3. |
- de Almeida, Katia Júlia, et al.
(author)
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Modeling of EPR parameters of copper(II) aqua complexes
- 2007
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In: Chemical Physics. - : Elsevier BV. - 0301-0104 .- 1873-4421. ; 332:2-3, s. 176-187
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Journal article (peer-reviewed)abstract
- In this paper we report density functional theory calculations of the electronic g-tensor and hyperfine coupling constants of the copper dication in sixfold- and fivefold-coordination models of the first aqueous solvation sphere. The obtained results indicate that the electronic g-tensor of these copper complexes in combination with hyperfine coupling constants of copper in principle can be used to elucidate the coordination environment of the hydrated copper dication. In addition to these results, we have designed a methodology for accurate evaluation of electronic g-tensors and hyperfine coupling tensors in copper complexes, and demonstrate the applicability of this approach to copper dication aqua complexes.
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| 4. |
- Twumasi, Ebenezer, 1980-, et al.
(author)
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Carbon–silica composites prepared by the precipitation method : Effect of the synthesis parameters on textural characteristics and toluene dynamic adsorption
- 2012
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In: Journal of porous materials. - US : Springer Science and Business Media LLC. - 1380-2224 .- 1573-4854. ; 19:3, s. 333-343
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Journal article (peer-reviewed)abstract
- Three synthesis routes are presented here that leads to carbon–silica composites. These were characterized by nitrogen physisorption, by thermogravimetric analysis and by dynamic toluene adsorption test similar to Ashrae standard I45.1. The carbon–silica composites possess high microporosity and mesoporosity as well as large surface areas. Furthermore, the control of the microporosity as well as pore size distribution is possible because they depend on the amount of carbon used and of the synthesis route. Following routes I and III a wide micro-mesoporous pore size (1–32 nm) was obtained where as by route II narrow micro-mesoporous pore size (1–4 nm) was observed. In addition, pore diameters center in the range of 1.13–1.17 nm was observed when carbon content was 32 or 45 wt%. The dynamic adsorption of toluene was evaluated for carbon–silica composites obtained by three preparation routes at two different carbon contents, 32 and 45 wt%. The results showed that a composite with 45 wt% carbon content and obtained via preparation route I gave the highest toluene adsorption capacity (27.6 wt% relative to carbon content). The large uptake capacity of this composite was attributed to the presence of high microporosity volume and a wide (1–32 nm) bimodal pore system consisting of extensive mesopore channels (2–32 nm) as well as large surface area. These capacity values of carbon–silica composites are by weight relative to carbon content and are competitive to, results obtained for commercial coconut activated carbon (31.1 wt%) and significantly better than a commercial alumina-carbon composite(9.5 wt%) at 0% efficiency.
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| 5. |
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| 6. |
- Elgammal, Karim, et al.
(author)
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Density functional calculations of graphene-based humidity and carbon dioxide sensors : effect of silica and sapphire substrates
- 2017
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In: Surface Science. - : Elsevier. - 0039-6028 .- 1879-2758. ; 663, s. 23-30
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Journal article (peer-reviewed)abstract
- We present dispersion-corrected density functional calculations of water and carbon dioxide molecules adsorption on graphene residing on silica and sapphire substrates. The equilibrium positions and bonding distances for the molecules are determined. Water is found to prefer the hollow site in the center of the graphene hexagon, whereas carbon dioxide prefers sites bridging carbon-carbon bonds as well as sites directly on top of carbon atoms. The energy differences between different sites are however minute - typically just a few tenths of a millielectronvolt. Overall, the molecule-graphene bonding distances are found to be in the range 3.1-3.3 (A) over circle. The carbon dioxide binding energy to graphene is found to be almost twice that of the water binding energy (around 0.17 eV compared to around 0.09 eV). The present results compare well with previous calculations, where available. Using charge density differences, we also qualitatively illustrate the effect of the different substrates and molecules on the electronic structure of the graphene sheet.
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| 7. |
- Hugosson, Håkan Wilhelm, et al.
(author)
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Surface energies and work functions of the transition metal carbides
- 2004
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In: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 557:03-jan, s. 243-254
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Journal article (peer-reviewed)abstract
- We have performed an ab initio study of the surface energies, surface electronic structures and work functions for the (10 0) surface of the, existent and hypothetical, cubic 3d (Sc-Cu), 4d (Zr-Ag) and 5d (La-Au) transition metal carbides. The calculated surface energies have been compared to predictions using a so-called bond-cutting model and a model based on the so-called bonding energies. The absolute values and rough trends of the surface energies are fairly well predicted within the simple bond-cutting model, as compared to fully self-consistent calculations, while both trends and absolute values are well reproduced within the bonding energy model. The electronic structure (densities of states) of the transition metal carbides at the surface and in the bulk have been calculated. The trends are discussed in relation to the behavior of the surface energy and the work function across the series.
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| 8. |
- An, Siwen, et al.
(author)
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Signal-to-Noise Ratio Optimization in X-ray Fluorescence Spectrometry for Chromium Contamination Analysis
- 2021
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In: Talanta. - : Elsevier BV. - 0039-9140 .- 1873-3573. ; 230
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Journal article (peer-reviewed)abstract
- In most cases, direct X-ray fluorescence (XRF) analysis of solutions entails technical difficulties due to a high X-ray scattering background resulting in a spectrum with a poor signal-to-noise ratio (SNR). Key factors that determine the sensitivity of the method are the energy resolution of the detector and the amount of scattered radiation in the energy range of interest. Limiting the width of the primary spectrum by the use of secondary targets, or filters, can greatly improve the sensitivity for specific portions of the spectrum. This paper demonstrates a potential method for SNR optimization in direct XRF analysis of chromium (Cr) contamination. The suggested method requires minimal sample preparation and achieves higher sensitivity compared to existing direct XRF analysis. Two states of samples, fly ash and leachate from municipal solid waste incineration, were investigated. The effects of filter material, its absorption edge and filter thickness were analyzed using the combination of Monte Carlo N-Particle (MCNP) code and energy-dispersive XRF spectrometry. The applied filter removes primary photons with energies interfering with fluorescence photons from the element of interest, thus results in lower background scattering in the spectrum. The SNR of Cr peak increases with filter thickness and reaches a saturation value when further increased thickness only increases the measurement time. Measurements and simulations show that a Cu filter with a thickness between 100 μm and 140 μm is optimal for detecting Cr by taking into account both the SNR and the exposure time. With direct XRF analysis for solutions, the limit of quantitation (LOQ) of the achieved system was 0.32 mg/L for Cr, which is well below the allowed standard limitation for landfills in Sweden. This work shows that XRF can gain enough sensitivity for direct monitoring to certify that the Cr content in leachate is below environmental limits.
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| 9. |
- Hugosson, Håkan Wilhelm, et al.
(author)
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Sulfur- and Oxygen-Induced Alterations of the Iron (001) Surface Magnetism and Work Function : A Theoretical Study
- 2013
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In: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 117:12, s. 6161-6171
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Journal article (peer-reviewed)abstract
- The electronic structure and magnetic properties of atomic sulfur and oxygen adsorbed on the iron (001) surface are examined using density functional theory (DFT). The sulfur/oxygen coverage is considered from a quarter of one monolayer (ML) to a full monolayer. The work function change, magnetic properties, and density of states are determined and compared. We find that the work function increases with sulfur coverage in agreement with experiment. We also find that sulfur interacts strongly with the surface layer and that the magnetic moment of the Fe surface decreases as the sulfur coverage increases. In the case of oxygen adsorption, we find that the magnetic moment of the surface Fe atoms instead increases. We show that the difference in surface magnetic moment between sulfur adsorption and oxygen adsorption can be simply explained combining the Slater-Pauling rigid band model linking d-occupation and magnetic moment with an electronegativity argument. Moreover, the work function of the Fe surface as a function of oxygen coverage is found to be very sensitive to overlayer arrangement, here seen in the cases of 0.5 ML c(2 x 2) and 0.5 ML p(2 x 1). This is shown to result from large differences in the surface dipole moment change induced by the oxygen adsorption in the two different overlayer arrangements.
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| 10. |
- Smith, Anderson D., et al.
(author)
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Resistive graphene humidity sensors with rapid and direct electrical readout
- 2015
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In: Nanoscale. - : Royal Society of Chemistry (RSC). - 2040-3364 .- 2040-3372. ; 7:45, s. 19099-19109
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Journal article (peer-reviewed)abstract
- We demonstrate humidity sensing using a change of the electrical resistance of single-layer chemical vapor deposited (CVD) graphene that is placed on top of a SiO2 layer on a Si wafer. To investigate the selectivity of the sensor towards the most common constituents in air, its signal response was characterized individually for water vapor (H2O), nitrogen (N-2), oxygen (O-2), and argon (Ar). In order to assess the humidity sensing effect for a range from 1% relative humidity (RH) to 96% RH, the devices were characterized both in a vacuum chamber and in a humidity chamber at atmospheric pressure. The measured response and recovery times of the graphene humidity sensors are on the order of several hundred milliseconds. Density functional theory simulations are employed to further investigate the sensitivity of the graphene devices towards water vapor. The interaction between the electrostatic dipole moment of the water and the impurity bands in the SiO(2)d substrate leads to electrostatic doping of the graphene layer. The proposed graphene sensor provides rapid response direct electrical readout and is compatible with back end of the line (BEOL) integration on top of CMOS-based integrated circuits.
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