Molecular Dynamics simulations of tetracosane (C$_{24}$H$_{50})$ bilayers physisorbed onto the basal plane of graphite
POSTER
Abstract
We present and discuss the results of explicit - hydrogen Molecular Dynamics computer simulations of tetracosane (C$_{24}$H$_{50})$ bilayers deposited on a graphite substrate in the temperature range 100 K $\le \quad T \le $ 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 distinctly 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.
*Donors of The American Chemical Society Petroleum Research Fund (PRF43277-B5), University of Missouri Research Board, Department of Energy award number DE-FG02-07ER46411