Molecular Dynamics simulations of tetracosane (C24H50) bilayers physisorbed on the basal plane of graphite Auteur(s): Roth M.w., Maldonado E, Firlej L., Kuchta B, Wexler C
Conference: APS March Meeting 2010 (Portland,OR, US, 2010-03-15) Ref HAL: hal-01109944_v1 Exporter : BibTex | endNote 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. |