Electrostatic partitioning in slit pores by Gibbs ensemble Monte Carlo simulation
β Scribed by Myung-Suk Chun; Ronald J. Phillips
- Publisher
- American Institute of Chemical Engineers
- Year
- 1997
- Tongue
- English
- Weight
- 945 KB
- Volume
- 43
- Category
- Article
- ISSN
- 0001-1541
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β¦ Synopsis
Equilibrium partitioning of spherical solutes between slit pores and bulk solution is investigated by the Gibbs ensemble Monte Carlo method. Two types of perturbations are performed in this simulation: a random displacement of solutes that ensures equilibrium within both bulk and pore regions, and random interchanges of solutes that equalize the interaction potentials between the two regions. To study the effects of electrostatic interactions, interaction energies between the solutes and pore walls and between pairs of solutes are evaluated by using a singulariq method. Partition coefficients calculated for neutral solutes, which experience purely steric interactions, increase with increasing solute concentration and agree well with existing theoretical results. For pores and so- lutes of like charge, results for the limit of infinitely dilute solute concentration show a sharp decline in partition coefficient with decreasing ionic strength of solution. As the solute concentration increases, the interplay of solutewall and solutesolute interactions becomes increasingly important, and the partition coefficient increases accordingly. The density profiles indicate unambiguously that, whether solutes and pores are uncharged or of like charge, solutesolute interaction promotes enhanced concentrations near the wall, causing the partition coefficient to increase. Even at solute concentrations as low as 5%, effects of solutesolute interactions caused by electrostatic charge can more than compensate for sphere -wall repulsive interactions, indicating that concentration effects should be considered at least as important as electrostatic effects in partitioning phenomena.
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