Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 16, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3368116
Keywords
-
Funding
- LSU start-up fund
- National Science Foundation [CHE/MCB-0448918, CBET-0756641]
- Petroleum Research Fund
- American Chemical Society [41933-G9]
- Louisiana Board of Regents Support Fund [LEQSF(2005-08)-RD-A-02]
- LSU Office of Research and Graduate Studies
Ask authors/readers for more resources
Using an efficient Monte Carlo approach known as Aggregation-Volume-bias Monte Carlo with self-adaptive Umbrella Sampling and Histogram Reweighting (AVUS-HR), we obtained the nucleation free energy profile of 1-pentanol at various temperatures from 220 to 360 K. From these profiles, differences between the free energy barrier heights obtained from our simulations and those predicted by the classical nucleation theory (CNT) were calculated. Our results strongly support that the logarithm of the nucleation rate ratio between simulation (or experiment) and CNT increases almost linearly with the inverse temperature. Among the various factors that contribute to the discrepancy between simulation and CNT nucleation rates, the nonzero surface free energy of the monomer included in the CNT makes the largest contribution. On the molecular level, the simulations indicate that a gas-phase cluster of 1-pentanol molecules is relatively compact and can contain multiple hydrogen bonded aggregates of various sizes and that this aggregate size distribution depends strongly on temperature and also on the overall size of the cluster system. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3368116]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available