Free Energy of Formation of Small Clusters Using the Bar Method and Md Simulations
Abstract
Accurate free energy difference calculations based on molecular dynamics (MD) simulations are still a computational challenge. In this study, the free energy differences between successive cluster sizes of SPC/E-water are calculated using the Bennett acceptance ratio (BAR) method at three temperatures, T = 220K, 240K, and 260K. The simulation results show that the free energy differences of the small clusters scale nicely with the inverse of Tc/T-1, using the appropriate critical temperature, Tc, of SPC/E-water of 625 K.
Recommended Citation
A. A. Obeidat et al., "Free Energy of Formation of Small Clusters Using the Bar Method and Md Simulations," AIP Conference Proceedings, vol. 1527, pp. 35 - 38, American Institute of Physics (AIP), Jun 2013.
The definitive version is available at https://doi.org/10.1063/1.4803198
Meeting Name
19th International Conference on Nucleation and Atmospheric Aerosols (2013: Jun. 23-28, Fort Collins, CO)
Department(s)
Physics
Keywords and Phrases
Bennett Acceptance Ratio; Cluster; Free energy; Molecular Dynamics; Thermodynamic Integration
International Standard Book Number (ISBN)
978-0735411524
International Standard Serial Number (ISSN)
0094-243X
Document Type
Article - Conference proceedings
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2013 American Institute of Physics (AIP), All rights reserved.
Publication Date
01 Jun 2013
