Coarse-Grained Models of Aqueous and Pure Liquid Alkanes

G Gyawali and S Sternfield and R Kumar and SW Rick, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 3846-3853 (2017).

DOI: 10.1021/acs.jctc.7b00389

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.

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