Markvoort A J, Pieterse K, Steijaert M N, Spijker P, Hilbers P A J
Department of Biomedical Engineering, Technische Universiteit Eindhoven, P.O. Box 513, 5600 MB Eindhoven, The Netherlands.
J Phys Chem B. 2005 Dec 1;109(47):22649-54. doi: 10.1021/jp053038c.
Self-assembled bilayer membranes have a remarkable inclination to form closed shells or vesicles. This bilayer-vesicle transition has been shown experimentally and by various kinds of computer simulation techniques. Here we study this transition using coarse-grained molecular dynamics. The advantage of this simulation technique is that it allows for a detailed analysis of the transition, such as changes of the internal energy. Generally it is assumed that the bilayer-vesicle transition is driven by minimization of the edge energy. However, our simulations, which include solvent particles, show an increase in the potential energy of the system during the transition, implicating that the transition is not energy but entropy driven.
自组装双层膜具有形成封闭壳层或囊泡的显著倾向。这种双层-囊泡转变已通过实验以及各种计算机模拟技术得到证实。在此，我们使用粗粒度分子动力学来研究这种转变。这种模拟技术的优势在于它能够对转变进行详细分析，比如内能的变化。通常认为双层-囊泡转变是由边缘能量的最小化驱动的。然而，我们包含溶剂粒子的模拟显示，在转变过程中系统的势能增加，这意味着转变不是由能量驱动，而是由熵驱动。
