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.