Molecular Dynamics simulations of tetracosane (C24H50) bilayers physisorbed on the basal plane of graphite

M.W. Roth; E Maldonado; Lucyna Firlej; B Kuchta; C Wexler

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Molecular Dynamics simulations of tetracosane (C24H50) bilayers physisorbed on the basal plane of graphite

M.W. Roth, E Maldonado, Lucyna Firlej, B Kuchta et C Wexler

APS March Meeting 2010 (Portland,OR, United States, 15/03/2010–19/03/2010)

Résumé

We present and discuss the results of explicit - hydrogenMolecular Dynamics computer simulations of tetracosane (C24 H50 ) bi-layers deposited on a graphite substrate in the temperature range 100K ≤ T ≤ 450 K. Both layers exhibit strong coupling between theinternal molecular degrees of freedom and bulk behavior but becauseof the different boundary conditions between layers, they exhibit dis-tinctly different dynamics and phase transition signatures. Structural,thermodynamic and bond - orientational distributions and parametersare utilized in understanding the solid, intermediate and liquid phasespresented in and phase transitions presented by the system.

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Titre: Molecular Dynamics simulations of tetracosane (C24H50) bilayers physisorbed on the basal plane of graphite
Créateurs - sans rôle: M.W. Roth - Department of Physics [Cedar Falls]
E Maldonado - Department of Physics [Cedar Falls]
Lucyna Firlej - Laboratoire des colloïdes, verres et nanomatériaux
B Kuchta - Matériaux Divisés, Interfaces, Réactivité, Electrochimie
C Wexler - Department of Physics and Astronomy [Columbia]
Colloque: APS March Meeting 2010 (Portland,OR, United States, 15/03/2010–19/03/2010)
Identifiants: 99150410709311
Unité académique: Université de Montpellier
Langue: English
Type de ressource: Conference proceeding
Champs locaux: hal-01109944