期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 173, 期 -, 页码 47-54出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molliq.2012.05.023
关键词
Molecular dynamics; Force fields development; Aqueous interface
资金
- University of Queensland and the Chinese Government for the UQ-CSC (China Scholarship Council) postgraduate scholarship
- Australian Research Council's Discovery Projects funding scheme [DP0985079]
- Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, US Department of Energy
Monovalent ions such as alkalis and halides play essential roles in aqueous and biological systems; thus a proper representation of these ions is significant in explicit molecular dynamics simulations. In this study, we re-parameterize ion interaction potentials for alkali metal ions (Li+, Na+, K+, Rb+, Cs+) and for halides (F-, Cl-, Br-, I-) based on TIP4P-Ew water at 298 K. The experimental enthalpies of hydration were used to optimize the ion potential parameters. To validate the ion potential models, extensive molecular dynamics calculations were carried out to examine the bulk, interfacial, static structural and dynamical properties of the aqueous ionic solutions. These included radial distribution functions, angle distributions, velocity autocorrelation functions, diffusion coefficients, binding energies, mean residence time, surface potentials, and potentials of mean force. The computed results agreed with the available experimental data and observations. (C) 2012 Elsevier B.V. All rights reserved.
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