Nonane and Hexanol Adsorption in the Lamellar Phase of a Nonionic Surfactant: Molecular Simulations and Comparison to Ideal Adsorbed Solution Theory
Nonane and Hexanol Adsorption in the Lamellar Phase of a Nonionic Surfactant: Molecular Simulations and Comparison to Ideal Adsorbed Solution Theory
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非离子表面活性剂层状相中壬烷和己醇的吸附：分子模拟及与理想吸附溶液理论的比较
DOI：
10.1021/acs.jpcb.2c02871
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Siepmann, J. Ilja
中科院分区：
文献类型：
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作者：
Minkara, Mona S.;Josephson, Tyler R.;Venteicher, Connor L.;Greenvall, Benjamin R.;Lindsey, Rebecca K.;Koenig, Peter H.;Siepmann, J. Ilja
在渗透Gibbs系综下，采用构型偏置Monte Carlo模拟方法研究了正壬烷/正己醇（C9/C6 OH）混合物在三甘醇单癸基醚（C10 E3）/水（50/50 w/w）形成的层状相中的吸附行为.相互作用用Shinoda-Devane-Klein粗粒力场描述。先前的模拟探测单组分吸附表明，C9分子优先加载在双层的中心附近，增加双层厚度，而C6 OH分子更有可能被发现在极性和非极性部分的界面附近，在横向尺寸上溶胀双层。在这里，我们将这项工作扩展到二元C9/C6 OH吸附，以探索空间偏好的差异是否会导致混合物的协同效应和增强的负载。比较负载趋势和二元吸附与一元吸附的热力学表明，C9-C9相互作用导致最大的增强，而C9-C6 OH和C6 OH-C6 OH相互作用对该双层系统不太有利。理想吸附溶液理论产生令人满意的预测的二进制加载。
Adsorption ofn-nonane/1-hexanol (C9/C6OH) mixtures into the lamellar phase formed by a 50/50 w/w triethylene glycol mono-n-decyl ether (C10E3)/water system was studied using configurational-bias Monte Carlo simulations in the osmotic Gibbs ensemble. The interactions were described by the Shinoda–Devane–Klein coarse-grained force field. Prior simulations probing single-component adsorption indicated that C9 molecules preferentially load near the center of the bilayer, increasing the bilayer thickness, whereas C6OH molecules are more likely to be found near the interface of the polar and nonpolar moieties, swelling the bilayer in the lateral dimension. Here, we extend this work to binary C9/C6OH adsorption to probe whether the difference in the spatial preferences may lead to a synergistic effect and enhanced loadings for the mixture. Comparing loading trends and the thermodynamics of binary adsorption to unary adsorption reveals that C9–C9 interactions lead to the largest enhancement, whereas C9–C6OH and C6OH–C6OH interactions are less favorable for this bilayer system. Ideal adsorbed solution theory yields satisfactory predictions of the binary loading.