Arai Noriyoshi, Yasuoka Kenji, Masubuchi Yuichi
Department of Mechanical Engineering, Keio University, Yokohama 223-8522, Japan.
J Chem Phys. 2007 Jun 28;126(24):244905. doi: 10.1063/1.2747240.
More than 100 micros dissipative particle dynamics simulations were carried out to investigate the spontaneous formation process of threadlike micelles from the random configuration for surfactant molecules. Stable spherical micelles were formed during the earlier stage. These spherical micelles fused to each other and grew into rodlike and threadlike micelles during the later stage. The length and radius of a micelle were estimated by tracing the backbone positions and the distance between the head group particles and the backbone of the micelles, respectively. The ratio of the largest to the smallest principal moments of inertia for each micelle was calculated as the micelle shape.
进行了100多次微耗散粒子动力学模拟,以研究表面活性剂分子从随机构型自发形成丝状胶束的过程。在早期阶段形成了稳定的球形胶束。这些球形胶束在后期相互融合并生长成棒状和丝状胶束。通过追踪胶束主链位置以及头基粒子与胶束主链之间的距离,分别估算了胶束的长度和半径。计算每个胶束最大与最小转动惯量主矩的比值作为胶束形状。