Free Energy of Formation of Small Clusters Using the Bar Method and Md Simulations

Author

Abdalla A. Obeidat
Fawaz Hrahsheh
Gerald Wilemski, Missouri University of Science and TechnologyFollow

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 T_c/T-1, using the appropriate critical temperature, T_c, 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