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Author Schnell, Sondre K. ♦ Skorpa, Ragnhild ♦ Bedeaux, Dick ♦ Kjelstrup, Signe ♦ Process ♦ Vlugt, Thijs J. H. ♦ Simon, Jean-Marc
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ BINARY MIXTURES ♦ CHEMICAL REACTIONS ♦ MOLECULAR DYNAMICS METHOD ♦ PARTICLES ♦ REACTION HEAT ♦ SIMULATION
Abstract 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 conventional simulation techniques, as well as for a simple model that mimics a chemical reaction. The method considers small subsystems inside a large reservoir (i.e., the simulation box), and uses the construction of Hill to compute properties in the thermodynamic limit from small-scale fluctuations. Results obtained with the new method are in excellent agreement with those from previous methods. Especially for modeling chemical reactions, our method can be a valuable tool for determining reaction enthalpies directly from a single MD simulation.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2014-10-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 141
Issue Number 14


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