Title

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.

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)

9780735411524

International Standard Serial Number (ISSN)

0094243X

Document Type

Article - Conference proceedings

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2013 American Institute of Physics (AIP), All rights reserved.

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