Department of Chemical Engineering, Arizona State University, Tempe, Arizona 85287, USA.
J Chem Phys. 2009 Nov 21;131(19):194703. doi: 10.1063/1.3258344.
Molecular dynamics simulations have been performed to study the influence of methanol on the self-assembly of nanoparticles at liquid-liquid interfaces. The simulation shows that the methanol molecules, at low volume fraction, stay in the aqueous phase but with a preference of the water-trichloroethylene (TCE) interfaces. However, at higher methanol volume fraction, methanol dominates the aqueous phase and no preferable location of methanol molecules is observed. The simulations also suggest that the interfacial tension decreases and the interfacial thickness increases with increasing methanol concentration. The presence of the nanoparticles at water-TCE interfaces has minor effect on the interfacial properties compared to those of methanol, and the presence of methanol drives the noncharged nanoparticle clusters closer to the interfaces. Although the methanol molecules do not affect the monolayer distribution of the negatively charged nanoparticles at the water-TCE interfaces, they increase the three-phase contact angles of these nanoparticles.
已进行分子动力学模拟以研究甲醇对液-液界面处纳米粒子自组装的影响。模拟表明，甲醇分子在低体积分数时仍处于水相，但优先分布于水-三氯乙烯 (TCE) 界面。然而，在较高的甲醇体积分数下，甲醇占据水相，且甲醇分子没有观察到优先位置。模拟还表明，随着甲醇浓度的增加，界面张力降低，界面厚度增加。与甲醇相比，纳米粒子在水-TCE 界面的存在对界面性质的影响较小，甲醇的存在促使不带电的纳米粒子簇更靠近界面。尽管甲醇分子不影响带负电的纳米粒子在水-TCE 界面的单层分布，但它们增加了这些纳米粒子的三相接触角。
