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Full-Text Articles in Biochemistry, Biophysics, and Structural Biology
Monte Carlo Simulation Of An Ion-Dipole Mixture As A Model Of An Electrical Double Layer, Douglas Henderson, Dezso Boda, Kwong-Yu Chan
Monte Carlo Simulation Of An Ion-Dipole Mixture As A Model Of An Electrical Double Layer, Douglas Henderson, Dezso Boda, Kwong-Yu Chan
Faculty Publications
Canonical Monte Carlo simulations were performed for a nonprimitive model of an electrical double layer. The ions and the solvent molecules are modeled as charged and dipolar hard spheres, respectively, while the electrode as a hard, impenetrable wall carrying uniform surface charge. We found that the ion-dipole model gives a reasonable description of the double layer for partially charged ions with small to moderate dipole moments, or equivalently for an "effective" dielectric constant. Density, polarization and mean electrostatic potential profiles are reported. Strong layering structure, and at higher charges, charge inversion in the second layer were found. With appropriate choices …
Solute-Solvent Pair Distribution Functions In Highly Asymmetric Additive Hard Sphere Mixtures, Douglas Henderson, Kwong-Yu Chan
Solute-Solvent Pair Distribution Functions In Highly Asymmetric Additive Hard Sphere Mixtures, Douglas Henderson, Kwong-Yu Chan
Faculty Publications
Contact values for the solute-solvent pair distribution function in an additive hard sphere mixture, as computed from the Henderson-Chan (HC) formulas, are compared with the recent Monte Carlo (MC) data and formula of Matyushov and Ladanyi (ML) [J. Chem. Phys. 107, 5815 (1997)]. The agreement is found to be excellent. The negative finding of ML is due to a misprint in one of the HC publications. We find the HC formula to be superior to the ML formula when compared to our MC data [Mol. Phys. 91, 1137 (1997)] for the case where the ratio of diameters is large and …