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Full-Text Articles in Chemical Engineering
Comparison Of Charged Sheets And Corrected 3-D Ewald Calculations Of Long-Range Forces In Slab Geometry Electrolyte Systems With Solvent Molecules, Richard L. Rowley, Paul S. Crozier, Eckhard Spoht, Douglas Henderson
Comparison Of Charged Sheets And Corrected 3-D Ewald Calculations Of Long-Range Forces In Slab Geometry Electrolyte Systems With Solvent Molecules, Richard L. Rowley, Paul S. Crozier, Eckhard Spoht, Douglas Henderson
Faculty Publications
Two methods of calculating long-range intermolecular potentials are compared for an approximately 3 M aqueous electrolyte solution confined between two charged surfaces. We investigate the ionic density profiles using the charged-sheets method and the corrected three-dimensional (3D) Ewald method at two different system sizes and also compare the Coulomb forces directly. The corrected 3D Ewald method is recommended for the calculation of long-range potentials in systems of this nature because it is less system size dependent than the charged sheets method and the resultant forces are more consistent with periodic boundaries. However, the charged-sheets method for estimating long-range potentials in …