Title

Coarse-Grained Models of Aqueous and Pure Liquid Alkanes

Document Type

Article

Publication Date

8-8-2017

Abstract

© 2017 American Chemical Society. A model for linear alkanes is presented in which interaction sites are only on the carbon atoms, and the range of the potential is reduced using the Stillinger-Weber potential. The model is optimized for aqueous and liquid alkane properties and can match thermodynamic and structural properties, including solvation free energies, liquid densities, and liquid/vapor and liquid/water surface tensions for alkanes over a range of lengths. The results for long alkanes indicate that such models can be useful as accurate, yet efficient, coarse-grained potentials for macromolecules in water and other environments.

Publication Source (Journal or Book title)

Journal of Chemical Theory and Computation

First Page

3846

Last Page

3853

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