Adsorption of associating fluids at active surfaces: a density functional theory
We present a density functional theory (DFT) to describe adsorption in systems where molecules of associating fluids can bond (or associate) with discrete, localized functional groups attached to the surfaces, in addition to other fluid molecules. For such systems as water adsorbing on activated...
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/123456789/120741 |
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Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
Цитувати: | Adsorption of associating fluids at active surfaces: a density functional theory / S. Tripathi, W.G. Chapman // Condensed Matter Physics. — 2003. — Т. 6, № 3(35). — С. 523-540. — Бібліогр.: 36 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of UkraineРезюме: | We present a density functional theory (DFT) to describe adsorption in systems
where molecules of associating fluids can bond (or associate) with
discrete, localized functional groups attached to the surfaces, in addition to
other fluid molecules. For such systems as water adsorbing on activated
carbon, silica, clay minerals etc. this is a realistic model to account for surface
heterogeneity rather than using a continuous smeared surface-fluid
potential employed in most of the theoretical works on adsorption on heterogeneous
surfaces. Association is modelled within the framework of first
order thermodynamic perturbation theory (TPT1). The new theory accurately
predicts the distribution of bonded and non-bonded species and adsorption
behavior under various conditions of bulk pressure, surface-fluid
and fluid-fluid association strengths. Competition between the surface-fluid
and fluid-fluid association is analyzed for fluids with multiple association
sites and its impact on adsorption is discussed. The theory, supported by
simulations demonstrates that the extent and the nature of adsorption (e.g.
monolayer) vary with the number of association sites on the fluid molecules |
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