Computer simulations of the dynamic properties of methane in a model silica gel
Molecular dynamics (MD) simulations are reported for a Lennard-Jones fluid adsorbed into a model silica gel to study the dynamic properties of the adsorbed methane molecules. The mean-square displacement and velocity autocorrelation function of the adsorbed molecules are calculated for a set of...
Збережено в:
| Дата: | 2003 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2003
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120691 |
| Теги: |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Computer simulations of the dynamic properties of methane in a model silica gel / T. Patsahan, A. Trokhymchuk, M. Holovko // Condensed Matter Physics. — 2003. — Т. 6, № 1(33). — С. 3-21. — Бібліогр.: 21 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | Molecular dynamics (MD) simulations are reported for a Lennard-Jones
fluid adsorbed into a model silica gel to study the dynamic properties of the
adsorbed methane molecules. The mean-square displacement and velocity
autocorrelation function of the adsorbed molecules are calculated for a
set of supercritical temperatures at low (gas-like) and high (liquid-like) fluid
densities and compared with the same data for a bulk fluid. The evaluated
radial distribution functions illustrate the formation of a contact layer on
the pore surface that is consistent with the decrease in the mobility of the
adsorbed molecules in a porous environment. The calculated self-diffusion
coefficient indicates a good quantitative agreement with the measured data
for methane confined to the silica gel. |
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