Coarse-Grained Models of Aqueous and Pure Liquid Alkanes
© 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
Gyawali, G., Sternfield, S., Kumar, R., & Rick, S. (2017). Coarse-Grained Models of Aqueous and Pure Liquid Alkanes. Journal of Chemical Theory and Computation, 13 (8), 3846-3853. https://doi.org/10.1021/acs.jctc.7b00389