Authors
C Heath Turner, John K Brennan, Martin Lisal, William R Smith, J Karl Johnson, Keith E Gubbins
Publication date
2008/2/1
Source
Molecular Simulation
Volume
34
Issue
2
Pages
119-146
Publisher
Taylor & Francis Group
Description
Understanding and predicting the equilibrium behaviour of chemically reacting systems in highly non-ideal environments is critical to many fields of science and technology, including solvation, nanoporous materials, catalyst design, combustion and propulsion science, shock physics and many more. A method with recent success in predicting the equilibrium behaviour of reactions under non-ideal conditions is the reaction ensemble Monte Carlo method (RxMC). RxMC has been applied to reactions confined in porous solids or near solid surfaces, reactions at high temperature and/or high pressure, reactions in solution and at phase interfaces. The only required information is a description of the intermolecular forces among the system molecules and standard free-energy data for the reacting components. Extensions of the original method include its combination with algorithms for systems involving phase equilibria …
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