Slab-Geometry Molecular Dynamics Simulations: Development and Application to Calculation of Activity Coefficients, Interfacial Electrochemistry, and Ion Channel Transport

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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Bibliographic Details
Main Author: Crozier, Paul S.
Format: Others
Published: BYU ScholarsArchive 2002
Subjects:
slab geometry
molecular dynamics
interfacial chemistry
intermolecular coulombic interactions
long-range force calculation
Corrected 3-D Ewald method
charged-sheet method
activity coefficients
electrochemical interface
ion transport
osmotic molecular dynamics
ion density
Chemical Engineering
Online Access:https://scholarsarchive.byu.edu/etd/2
https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=1001&context=etd

Internet

https://scholarsarchive.byu.edu/etd/2
https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=1001&context=etd

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