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- W2894317701 endingPage "9756" @default.
- W2894317701 startingPage "9747" @default.
- W2894317701 abstract "Potential model descriptions for alkylsulfonic acids, methanesulfonic, ethanesulfonic, and propanesulfonic acids, are developed based on CHARMM and OPLS parameters and protocols. Thermodynamic, structural, and transport properties of these alkylsulfonic acids, including density, heat of vaporization, radial and spatial distribution functions, hydrogen bond structure, shear viscosity, and translational diffusion coefficients, are examined via molecular dynamics simulations using these potential models. The results are compared with the predictions of ab initio molecular dynamics simulations as well as with available experimental information. A good overall agreement indicates that the force-field descriptions developed here provide a reliable framework to study liquid systems containing alkylsulfonic acids." @default.
- W2894317701 created "2018-10-05" @default.
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- W2894317701 date "2018-09-25" @default.
- W2894317701 modified "2023-10-17" @default.
- W2894317701 title "Theoretical Study of Alkylsulfonic Acids: Force-Field Development and Molecular Dynamics Simulations" @default.
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- W2894317701 doi "https://doi.org/10.1021/acs.jpcb.8b07736" @default.
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