Monte Carlo simulation of binary surfactant/contaminant/water systems

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• 作者：Zahra Khodadadi^a ; S. Morteza Mousavi-Khoshdel^c ; Hussein Gharibi^a ; ^b ; ^{h.gharibi@gmail.com} ; ^{h.gharibi@utah.edu} ; Seyed Majid Hashemianzadeh^c ; Sohaila Javadian^a
• 关键词：Lattice Monte Carlo ; Surfactant mixture ; Contaminant ; Solubilization ; Synergism ; Antagonism
• 刊名：Journal of Molecular Graphics and Modelling
• 出版年：2012
• 期刊代码：77_10933263
• 类别：cp
• 出版时间：June, 2012
• 卷：36
• 期：Complete
• 页码：20-29
• 文件大小：1326 K

摘要

Surfactant-enhanced remediation (SER) is an effective approach for the removal of absorbed hydrophobic organic compounds (HOCs) from contaminated soils. The solubilization of contaminants by mixed surfactants with attractive and repulsive head-head interactions was studied by measuring the micelle-water partition coefficient (K_C) and molar solubilization ratio (MSR) using the lattice Monte Carlo method. The effect of surfactant mixing on the MSR and K_C of contaminants displayed the following trend: C₄ > C₃ > C₂.

Synergistic binary surfactant mixtures showed greater solubilization capacities for contaminants than the corresponding individual surfactants. Mixed micellization parameters, including the interaction parameter 尾, and activity coefficient f_i, were evaluated with Rubingh's approach.

Synergistic mixed-surfactant systems can improve the performance of surfactant-enhanced remediation of soils and groundwater by decreasing the amount of applied surfactant and the cost of remediation.