Extension of Kirkwood-Buff theory to the canonical ensemble
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چکیده
منابع مشابه
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15 صفحه اولKirkwood–Buff derived force field for mixtures of acetone and water
A united atom nonpolarizable force field for the simulation of mixtures of acetone and water is described. The force field is designed to reproduce the thermodynamics and aggregation behavior of acetone–water mixtures over the full composition range at 300 K and 1 atm using the enhanced simple point charge water model. The Kirkwood–Buff theory of solutions is used to relate molecular distributi...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2018
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5011696