The aggregation of superheated hydrogen ?uoride vapor is explored through the use of Monte Carlo simulations employing Kohn-Sham density functional theory with the exchange/correlation functional of Becke-Lee-Yang-Parr to describe the molecular interactions. Simulations were carried out in the canonical ensemble for a system consisting of ten molecules at constant density (2700 °A3 /molecule) and at three di?erent temperatures (T = 310, 350, and 390 K). Aggregation-volume-bias and con?gurational-bias Monte Carlo approaches (along with pre-sampling with an approximate potential) were employed to increase the sampling e?ciency of cluster formation and destruction.
Revised: July 26, 2010 |
Published: July 1, 2010
Citation
McGrath M.J., J.N. Ghogomu, C.J. Mundy, I.W. Kuo, and J.I. Siepmann. 2010.First Principles Monte Carlo Simulations of Aggregation in the Vapor Phase of Hydrogen Fluoride.Physical Chemistry Chemical Physics. PCCP 12, no. 27:7678-7687.PNNL-SA-69696.doi:10.1039/b924506e