کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
443227 | 692690 | 2016 | 7 صفحه PDF | دانلود رایگان |
• Grand Canonical Monte Carlo methods in conjunction with continuum Multiscale simulation to estimate the hydration energies and surface potentials of silver halides as demonstrated elsewhere is employed by incorporating random distribution of molecules, nearest neighbor distances and hydration numbers.
• The extent of dehydration during each step and the corresponding variation in the hydration numbers are evaluated, assuming the validity of hard spheres.
• These estimates are then employed to deduce the redox potential of the reaction viz. 2AgX(solution) ⇔ 2Ag(solid) + X2(gas).
• The dependence of these values on the nature of the halides and solvation characteristics is indicated.
Grand Canonical Monte Carlo methods in conjunction with continuum Multiscale simulation to estimate the hydration energies and surface potentials of silver halides as demonstrated elsewhere is employed by incorporating random distribution of molecules, nearest neighbor distances and hydration numbers. The extent of dehydration during each step and the corresponding variation in the hydration numbers are evaluated, assuming the validity of hard spheres. These estimates are then employed to deduce the redox potential of the reaction viz. 2AgX(solution) ⇔ 2Ag(solid) + X2(gas). The dependence of these values on the nature of the halides and solvation characteristics is indicated.
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Journal: Journal of Molecular Graphics and Modelling - Volume 68, July 2016, Pages 140–146