Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation
نویسندگان
چکیده
منابع مشابه
Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation.
We present a new molecular simulation technique for determining partial molar enthalpies in mixtures of gases and liquids from single simulations, without relying on particle insertions, deletions, or identity changes. The method can also be applied to systems with chemical reactions. We demonstrate our method for binary mixtures of Weeks-Chandler-Anderson particles by comparing with convention...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4896939