Development of ions-TIP4P-Ew force fields for molecular processes in bulk and at the aqueous interface using molecular simulations
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 ions interaction potentials based on TIP4PEw water at 298K with the additive non-polarizable models. The charges of the ions were kept as +1 for alkali metal ions (Li+, Na+, K+, Rb+, Cs+) and -1 for halides (F-, Cl-, Br-, I-). The experimental enthalpies of hydration were used to optimize the potential parameters. To validate the 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 potential, and potential of mean force. The computed results agreed with the experimental data and observations. LXD was funded by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, US Department of Energy. Battelle operates the Pacific Northwest National Laboratory for the U.S. Department of Energy.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1054454
- Report Number(s):
- PNNL-SA-85910; KC0301020
- Journal Information:
- Journal of Molecular Liquids, 173:47-54, Journal Name: Journal of Molecular Liquids, 173:47-54
- Country of Publication:
- United States
- Language:
- English
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