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Improved association in a classical density functional theory for water

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https://ir.library.oregonstate.edu/concern/articles/jw827d59t

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  • We present a modification to our recently published statistical associating fluid theory-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere fluid that is dramatically more accurate at interfaces than earlier approximations. We now incorporate this improved functional into the association term of our free energy functional for water, improving its description of hydrogen bonding. We examine the effect of this improvement by studying two hard solutes (a hard hydrophobic rod and a hard sphere) and a Lennard-Jones approximation of a krypton atom solute. The improved functional leads to a moderate change in the density profile and a large decrease in the number of hydrogen bonds broken in the vicinity of the hard solutes. We find an improvement of the partial radial distribution for a krypton atom in water when compared with experiment.
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  • Krebs, E. J., Schulte, J. B., & Roundy, D. (2014). Improved association in a classical density functional theory for water. Journal of Chemical Physics, 140(12), 124507. doi:10.1063/1.4869597
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  • 140
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  • 12
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