Truszkowski Andreas, Epple Matthias, Fiethen Annamaria, Zielesny Achim, Kuhn Hubert
Inorganic Chemistry and Center for Nanointegration, University of Duisburg-Essen, 45141 Essen, Germany; Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, 45665 Recklinghausen, Germany.
J Colloid Interface Sci. 2013 Nov 15;410:140-5. doi: 10.1016/j.jcis.2013.07.069. Epub 2013 Aug 13.
Molecular fragment dynamics (MFD) is a mesoscopic simulation technique based on dissipative particle dynamics (DPD). MFD simulations of the self-aggregation of the polyoxyethylene alkyl ether surfactants C6E6, C10E6, C12E6 and C16E6 at the water-air surface lead to equilibrium nanoscale structures and computationally determined surface tensions which are in agreement with experimental data for different surfactant concentrations. Thus, molecular fragment dynamics is a well-suited predictive technique to study the behavior of new surfactant systems.
分子片段动力学（MFD）是一种基于耗散粒子动力学（DPD）的介观模拟技术。对聚氧乙烯烷基醚表面活性剂C6E6、C10E6、C12E6和C16E6在水-空气表面的自聚集进行分子片段动力学模拟，可得到平衡纳米级结构以及通过计算确定的表面张力，这些结果与不同表面活性剂浓度下的实验数据相符。因此，分子片段动力学是研究新型表面活性剂体系行为的一种非常合适的预测技术。
