Pluronic L64/水/p-Xylene体系的模拟  

Simulation of the System of Pluronic (L64) /Water/p-Xylene

作　　者：郭森立[1] 侯廷军[1] 徐筱杰[1] 

机构地区：[1]北京大学化学与分子工程学院,北京100871

出　　处：《计算机与应用化学》2002年第3期298-300,共3页Computers and Applied Chemistry

基　　金：国家自然科学重大基金(29992590-2)

摘　　要：用介观动力学在介观层次上对不同组分的pluronic L64/水/p-Xylene三元体系的相分离进行了研究,得到了与实验相吻合的结果。计算表明对于纯p-Xylene溶剂和有合少量水的p-Xylene溶剂,体系没有发生相分离,随着水的含量增加,体系发生了明显的相分离,产生了不同形态的胶团。本文还通过对比不同溶剂组分下的体系介观形貌,讨论了水在体系相分离中的作用。同时通过分析模拟了1000步后体系中水的分布,证实在胶团核中存在自由水(free water)的猜想。The phase separation of the Pluronic (L64) /water/p-Xylene system in mesoscopic region was simulated using Meso-Dyn, and the results which are in agreement with experiments were obtained. Phase separation of the system did not take place in the pure p-Xylene or in the presence of a small amount of water, but with increasing of the concentration of water, phase separation of the system took place markedly and formed different shape micelles. This paper also compared with the mesoscopic morphology formations of systems at different concentrations of solvents and discussed the effect of water during the phase separation. By analysing the water distributions of the systems after 1000 simulation steps, we proved the assumption that there were free water in micellar core.

关 键 词：PLURONIC 相分离 介观动力学 密度泛函 高斯链 相互作用参数 计算机模拟 非离子表面活性剂 

分 类 号：O647.2[理学—物理化学] TP391.9[理学—化学]