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http://dx.doi.org/10.9713/kcer.2011.49.3.361

Development of Molecular Simulation Software for the Prediction of Thermodynamic Properties  

Chang, Jaee-On (Department of Chemical Engineering, University of Seoul)
Publication Information
Korean Chemical Engineering Research / v.49, no.3, 2011 , pp. 361-366 More about this Journal
Abstract
By using Monte Carlo simulation method we developed a new molecular simulation software which can be used to predict the thermodynamic properties of organic compounds. Starting from molecular structure and intermolecular potential function, rigorous statistical mechanical principles give a probability distribution for the behavior of a system containing many molecules, which enables us to calculate macroscopic thermodynamic properties of the system. The software developed in this work, cheMC, is based on Windows platform providing with easy access. One can efficiently administrate simulations by using an intuitive interface equipped with visualization tool and chart generation. It is expected that molecular simulations supplement the equation of state approach and will play a more important role in the study of thermodynamic properties.
Keywords
Molecular Simulation; Monte Carlo; Thermodynamic Property; Chemical Potential; Expanded Ensemble;
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