Molecular Dynamics simulations of tetracosane (C24H50) bilayers physisorbed on the basal plane of graphite - CNRS - Centre national de la recherche scientifique Accéder directement au contenu
Communication Dans Un Congrès Année : 2010

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

Résumé

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

Dates et versions

hal-01109944 , version 1 (27-01-2015)

Identifiants

  • HAL Id : hal-01109944 , version 1

Citer

M.W. Roth, E Maldonado, Lucyna Firlej, B Kuchta, C Wexler. Molecular Dynamics simulations of tetracosane (C24H50) bilayers physisorbed on the basal plane of graphite. APS March Meeting 2010, Mar 2010, Portland,OR, United States. ⟨hal-01109944⟩
40 Consultations
0 Téléchargements

Partager

Gmail Facebook X LinkedIn More