First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride
Journal Article
·
· Physical Chemistry Chemical Physics. PCCP (Print)
The aggregation of superheated hydrogen fluoride 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 Å3/molecule) and at three different temperatures (T = 310, 350, and 390 K). Aggregation-volume-bias and configurational-bias Monte Carlo approaches (along with pre-sampling with an approximate potential) were employed to increase the sampling efficiency of cluster formation and destruction.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 984220
- Report Number(s):
- PNNL-SA-69696; PPCPFQ; KC0301020; TRN: US201015%%876
- Journal Information:
- Physical Chemistry Chemical Physics. PCCP (Print), Vol. 12, Issue 27; ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
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