Computer Simulations of Systems in Confined Geometries

• Autorzy: Kuchta B. , Firlej R.
• Języki publikacji: EN

Abstrakty

EN

Basic simulation methods in porous material are reviewed. The presentation is focused on different simulation techniques and interaction models, describing the forces between molecules of the fluid and the adsorbent walls. The basic simulation techniques, grandcanonical Monte Carlo, Gibbs ensemble Monte Carlo and buffering field Molecular Dynamics, are presented. The methods to calculate adsorbate-adsorbate and adsorbateadsorbent interaction parameters have been discussed. Examples of the simulations of adsorption in carbon nanotubes and silicates are presented.

Słowa kluczowe

EN

Monte Carlo; molecular dynamics; porous materials

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 2-3
• Strony: 219--234
• Opis fizyczny: Bibliogr. 29 poz., rys.

Twórcy

autor

Kuchta B.

• Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, 50-370, Wrocław, Poland
• Laboratoire des Materiaux Divises, Revetement, Electroceramiques, Universite de Provence, Centre St Charles, 13331 Marseille Cedex 3, France

autor

Firlej R.

• Groupe de Dynamique des Phases Condensees, Universite Montpellier II 34095, Montpellier Cedex 05, France

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