Influence of Solvent-Solvent and Solute-Solvent Interaction Properties on Solvent-Mediated Potential |
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Authors: | ZHOU;Shi-Qi |
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Institution: | Institute of Modern Statistical Mechanics, Zhuzhou Institute of Technology, Zhuzhou 412008, China |
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Abstract: | A recently proposed universal calculational recipe for solvent-mediated potential is applied to calculate excess potential of mean force between two large Lennard-Jones (LJ) or hard core attractive Yukawa particles immersed in small LJ solvent bath at supercritical state. Comparison between the present prediction with a hypernetted chain approximation adopted for solute-solute correlation at infinitely dilute limit and existing simulation data shows high accuracy for the region with large separation, and
qualitative reliability for the solute particle contact region. The
calculational simplicity of the present recipe allows for a detailed
investigation on the effect of the solute-solvent and solvent-solvent
interaction details on the excess potential of mean force. The resultant
conclusion is that gathering of solvent particles near a solute particle
leads to repulsive excess PMF, while depletion of solvent particles away
from the solute particle leads to attractive excess PMF, and minor change of the solvent-solvent interaction range has large influence on the excess PMF. |
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Keywords: | excess potential of mean force density function theory |
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