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51.
52.
The thermodynamic model of inorganic arsenic was validated by comparing the predicted As(III) concentration with the experimentally determined one in several river waters samples of the Basque Country (Spain) collected in two sampling campaigns: spring and autumn 2000. This model takes into account the acid-base equilibria of As(III) and As(V) together with the redox equilibria between the H3AsO3 and H3AsO4 species. A correct prediction of As(III) concentration requires the knowledge of the total concentration of arsenic, pH, redox potential (referred to hydrogen electrode), and ionic strength values of the solution. The estimation of the activity coefficients of the arsenic species was performed by means of the Modified Bromley’s Methodology (MBM).In order to perform the experimental As(III) determination, an analytical method was implemented by using an ion exchange separation of As(III)/As(V) on a continuous FIA-IE-HG-AAS system. The total arsenic concentration was determined together with total concentration of the main alkaline or alkaline-earth metals and anions in the natural waters. Temperature compensated measurements of the pH and redox potentials were made in-situ at the sampling sites.For both seasonal campaigns, the agreement between predicted and experimental As(III) is really high for those samples belonging to non polluted river waters. 相似文献
53.
Marta Filizola Maria Carteni-Farina Juan J. Perez 《Journal of computer-aided molecular design》1999,13(4):397-407
3D models of the opioid receptors , and were constructed using BUNDLE, an in-house program to build de novo models of G-protein coupled receptors at the atomic level. Once the three opioid receptors were constructed and before any energy refinement, models were assessed for their compatibility with the results available from point-site mutations carried out on these receptors. In a subsequent step, three selective antagonists to each of three receptors (naltrindole, naltrexone and nor-binaltorphamine) were docked onto each of the three receptors and subsequently energy minimized. The nine resulting complexes were checked for their ability to explain known results of structure-activity studies. Once the models were validated, analysis of the distances between different residues of the receptors and the ligands were computed. This analysis permitted us to identify key residues tentatively involved in direct interaction with the ligand. 相似文献
54.
55.
Thermodynamic and Equilibrium Composition Analysis of Using Iron Oxide as an Oxygen Carrier in Nonflame Combustion Technology 总被引:1,自引:0,他引:1
Jiayu Xin Hua Wang* Fang He Zhimin Zhang Faculty of Materials Metallurgical Engineering Kunming University of Science Technology Kunming China 《天然气化学杂志》2005,14(4)
1. Introduction The utilization of fossil fuels causes serious neg- ative impacts on the environment and human life. There are many pollutants such as SOx, NOx and CO2 emission produced from the combustion of coal, oil and natural gas. It has been known for more than 100 years that CO2 is a greenhouse gas and that the release of CO2 from fossil fuel combustion may affect the climate of the earth. In the last years the concern over the aspects of an increased release of greenhouse gases has… 相似文献
56.
J. Howard Rytting Danny R. McHan Takeru Higuchi David J. W. Grant 《Journal of solution chemistry》1986,15(8):693-703
Henry's law constants have been determined for -butyrolactone (BL), ethyl acetate (EA), and 2-methyl-3-pentanol (MEP) in mixtures of iso-octane (ISO) and toluene (TOL), for BL, EA, TOL, and ISO in cinnamaldehyde (CIN) and for TOL and ISO in each other and in BL. From these data and published vapor pressures, the activity coefficients at infinite dilution and the standard molar Gibbs free energy of transfer, G
2
0
of the solutes from dilute solution in ISO to dilute solution in each solvent medium have been calculated. The different behavior patterns of BL and EA are attributed to differences in their abilities to exist in different conformations possessing different dipole moments. For polar solutes, G
2
0
decreases with increasing polarizability of the solvent and with increasing dipole moment of the solute, suggesting increased contributions from dipole-induced dipole (Debye) interactions. The sigmoidal plot of G
2
0
against the change in pair potential energy calculated from the classical expressions suggests that G
2
0
seriously underestimates the strength of the Debye interactions in comparison with the London interactions. 相似文献
57.
A. A. Dulov L. A. Abramova E. M. Stasenko V. N. Efremov G. M. Tesakova E. Z. Golosman V. I. Yakerson 《Russian Chemical Bulletin》1994,43(9):1471-1474
The surface phase composition of alumocalcium cement-supported CuO and CuO-NiO catalysts prepared by chemical mixing has been studied using the method of thermo-vacuum curves of electric conductivity. The deactivation of these catalysts due to overheating to 800 °C under conditions of hydrogenation of oxygen is rationalized by the partial extraction of CuO (and NiO) from the stabilizing structure of the support solid solutions and by sintering of the extracted oxides and the reduced metallic phase. Complete regeneration of the CuO-NiO-talum catalysts can be achieved if a considerable amount (20%) of copper hydroxocarbonate is added.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1559–1562, September, 1994. 相似文献
58.
Chen-Xi Zhang Zhi-Liang Liu Dai-Zheng Liao Zong-Hui Jiang Shi-Ping Yan 《Journal of Molecular Structure》2003,650(1-3):21-26
A novel complex [Cu(NIT2Py)(PDA)(H2O)]·(CH3OH)(H2O) has been synthesized and structurally characterized by X-ray diffraction methods. It crystallizes in the monoclinic space group P2(1)/c. The structure consists of [Cu(NIT2Py)(PDA)(H2O)] moiety, one solvent methanol molecule and one water molecule. The copper(II) ion is in a distorted octahedral environment: one nitrogen atom and one oxygen atom from the NIT2Py, one nitrogen atom from the PDA (2,6-pyridine dicarboxylic acid) and one oxygen atom from the aqueous in the basal plane; two oxygen atoms from the PDA in the axial position. The units of [Cu(NIT2Py)(PDA)(H2O)] were connected as one dimension chain by the intermolecular hydrogen bonds. The complex exhibits intramolecular antiferromagnetic interactions between the Cu(II) ion and the NIT2Py. 相似文献
59.
V. Yu. Filinovskii 《Russian Journal of Electrochemistry》2006,42(12):1319-1324
Identity of mathematical problems concerning calculation of the distribution of reactants’ concentrations and the current near the surface of a nonuniform (strip) electrode and distribution of displacements and forces in the case of an elastic layer “antiplane” deformation caused by the punch action. Formulas for calculating the current at a strip electrode are derived for various ratios between the electrode width and the diffusion layer thickness by means of asymptotic methods designed for calculating problems of mechanical contact interactions. It is noted that calculations of the diffusion current for involved activity distributions at the electrode surface may benefit from asymptotic methods of mechanics of contact interactions. 相似文献
60.
Fluorogenic probes dual-labeled with reporter and quencher dyes use a change in fluorescence to monitor biochemical events (e.g., substrate binding or enzyme digestion). Such events change the reporter-quencher distance, which affects fluorescence. Recently, it is has been shown that static quenching through intramolecular dimers is an important mechanism that can sometimes be more efficient than F?rster resonance energy transfer (FRET). 相似文献