Lee Song Hi, Kapral Raymond
Department of Chemistry, Kyungsung University, Pusan 608-736, South Korea.
J Chem Phys. 2006 Jun 7;124(21):214901. doi: 10.1063/1.2198201.
Solvent effects on polymer dynamics and structure are investigated using a mesoscopic solvent model that accounts for hydrodynamic interactions among the polymer beads. The simulation method combines molecular dynamics of the polymer chain, interacting with the solvent molecules through intermolecular forces, with mesoscopic multiparticle collision dynamics for the solvent molecules. Changes in the intermolecular forces between the polymer beads and mesoscopic solvent molecules are used to vary the solvent conditions from those for good to poor solvents. Polymer collapse and expansion dynamics following changes in solvent conditions are studied for homopolymer and block copolymer solutions. The frictional properties of polymers are also investigated.
使用一种介观溶剂模型研究溶剂对聚合物动力学和结构的影响，该模型考虑了聚合物珠子之间的流体动力学相互作用。模拟方法将聚合物链的分子动力学（通过分子间力与溶剂分子相互作用）与溶剂分子的介观多粒子碰撞动力学相结合。聚合物珠子与介观溶剂分子之间分子间力的变化用于将溶剂条件从良溶剂条件改变为不良溶剂条件。研究了均聚物和嵌段共聚物溶液在溶剂条件变化后的聚合物塌缩和膨胀动力学。还研究了聚合物的摩擦特性。
