Slab-Geometry Molecular Dynamics Simulations: Development and Application to Calculation of Activity Coefficients, Interfacial Electrochemistry, and Ion Channel Transport
Methods of slab-geometry molecular dynamics computer simulation were tested, compared, and applied to the prediction of activity coefficients, interfacial electrochemistry characterization, and ion transport through a model biological channel-membrane structure. The charged-sheets, 2-D Ewald, correc...
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| Format: | Others |
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BYU ScholarsArchive
2002
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| Online Access: | https://scholarsarchive.byu.edu/etd/2 https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=1001&context=etd |