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http://dx.doi.org/10.14579/MEMBRANE_JOURNAL.2014.24.5.341

Molecular Dynamics (MD) Study of Polymeric Membranes for Gas Separation  

Park, Chi Hoon (Department of Energy Engineering, Gyeongnam National University of Science and Technology (GNTECH))
Kim, Deuk Ju (Department of Materials Engineering and Convergence Technology, Engineering Research Institute, Gyeongsang National University)
Nam, Sang Yong (Department of Materials Engineering and Convergence Technology, Engineering Research Institute, Gyeongsang National University)
Publication Information
Membrane Journal / v.24, no.5, 2014 , pp. 341-349 More about this Journal
Abstract
Molecular dynamics (MD) computer simulation is a very useful tool to calculate the trajectory and velocity of particles (generally, atoms), and thus to analyze the various structures and kinetic properties of atoms and molecules. For gas separation membranes, MD has been widely used for structure analysis of polymers such as free volume analysis and conformation search, and for the study of gas transport behavior such as permeability and diffusivity. In this paper, general methodology how to apply MD on gas separation membranes will be described and various related researches will be introduced.
Keywords
molecular simulation; molecular dynamics (MD); polymeric membranes; gas separation membranes;
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Times Cited By KSCI : 6  (Citation Analysis)
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