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11.
Zahra Ghalami Vanik Ghoulipour Ali Reza Khanchi 《Journal of computational chemistry》2020,41(9):949-957
The adsorption–desorption behavior of fluorine, chlorine, and bromine molecules onto a crystalline porous organic cage, namely CC3-R was calculated at different temperatures using molecular dynamics (MD) and grand-canonical Monte Carlo (GCMC) simulations. Self-diffusion coefficients, radial distribution functions (RDF), and adsorption isotherms were calculated for this purpose. The results show that CC3-R has varied capacities to capture these halogens at ambient and high temperatures, so that the thermal release of fluorine is completed with increasing temperature up to around 70°C and chlorine molecules remain at the CC3-R surface up to 100°C and all bromine molecules are removed from the CC3-R surface at 200°C. We found that bromine self-diffusion was almost independent of temperature between 0 and 100°C in contrast to fluorine and chlorine. Among different diffusion regimes, Knudsen diffusion appears to have an important role in the adsorption of heavy halogens at higher temperatures. 相似文献
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Eduard M. Kazaryan Lyudvig S. Petrosyan Vanik A. Shahnazaryan Hayk A. Sarkisyan 《理论物理通讯》2015,63(2):255-260
The exactly solvable model of quasi-conical quantum dot, having a form of spherical sector, is proposed. Due to the specific symmetry of the problem the separation of variables in spherical coordinates is possible in the one-electron Schrodinger equation. Analytical expressions for wave function and energy spectrum are obtained. It is shown that at small values of the stretch angle of spherical sector the problem is reduced to the conical QD problem. The comparison with previously performed works shows good agreement of results. As an application of the obtained results, the quantum transitions in the system are considered. 相似文献
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A simple and sensitive method for the separation and determination of isoproterenol from other doping drugs has been developed on thin layers of bismuth silicate, a synthetic inorganic ion exchanger as adsorbent in thin layer chromatography (TLC). A mixture of methanol and 0.1 mol/L formic acid (3:7, v/v) was employed as the mobile phase. The development time was 32 min. The quantitative measurement were performed with a Camag TLC Scanner-3 at wavelength (λ) of 410 nm. The isoproterenol recovery in this procedure was 98.9%. The linear correlation coefficient was greater than 0.9871 and the relative standard deviation (RSD) was less than 0.94. The limit of detection (LOD) and limit of quantification (LOQ) were 7.7×10-7mol/L and 3.85 ×10-6mol/L, respectively. This method has been applied in the determination of isoproterenol in dosage forms and in biological fluids. 相似文献
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In this study, the combined density functional theory (DFT) and molecular dynamics (MD) simulation methods were carried out to investigate the potential capability of uranium-decorated graphene (U–G) for the separation of deuterium from hydrogen gases. Graphene with hexagonal honeycomb lattice arrangement is suitable for adsorption of individual uranium atoms, with a high binding energy (?1.173 eV) and U-U distance longer than 7 Å. This U-G system has ability to hold up to six H2 (5.16% wt) or seven D2 (11.75% wt) molecules per U atoms. To gain further insights into these interactions, partial electronic density of states (PDOS) and the electron density distribution of the elements were analyzed. The MD results are in reasonable agreement with the results obtained by DFT method. Our calculated results indicate that at room temperature, D2 molecule has higher affinity for U-G system than the H2 molecule. In order to increase the D2 separation factor from H2, the effect of temperature was studied. The results indicated that adsorption ratio of D2 to H2 increases by decreasing the temperature. 相似文献
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Ghoulipour Vanik Amini Samane Haghshenas Azadeh Waqif-Husain Syed 《平面色谱法杂志一现代薄层色谱法》2010,23(4):250-254
JPC – Journal of Planar Chromatography – Modern TLC - The chromatographic behavior of acetaldehyde, o-anisidine, ascorbic acid, benzoic acid, butylated hydroxyanisole, butylated... 相似文献
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JPC – Journal of Planar Chromatography – Modern TLC - 相似文献