Computer simulation study of the diffusion of water molecules confined in silica gel
The molecular dynamics simulations are used to study the dynamic properties of SPC/E water molecules confined in silica gel. The model proposed in this study covers three main features that characterize systems of that kind: the excluded volume due to the substrate presence, strong attraction...
Збережено в:
| Дата: | 2004 |
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| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2004
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/118714 |
| Теги: |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Computer simulation study of the diffusion of water molecules confined in silica gel / T. Patsahan, M. Holovko // Condensed Matter Physics. — 2004. — Т. 7, № 1(37). — С. 3-13. — Бібліогр.: 30 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | The molecular dynamics simulations are used to study the dynamic properties
of SPC/E water molecules confined in silica gel. The model proposed
in this study covers three main features that characterize systems of that
kind: the excluded volume due to the substrate presence, strong attraction
between pore surface and water molecules, randomness of confinement
structure. The gel-like structure is modelled as an array of silica composite
spheres that are randomly dispersed in volume. Therefore, the spherical
SiO₂ composite bearing silanol groups on the surface is designed as an
element of the porous medium of silica gel. The diffusion coefficients of
water molecules are calculated at different temperatures and water densities.
To illustrate the model proposed and the behavior of molecules near
the pore surface, several snapshots are presented. |
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