Coarse-grained models for β-cyclodextrin (β-CD) and adamantane (ADA) are proposed by fitting to their experimental host−guest complex …
GALAMOST [graphics processing unit (GPU)-accelerated large-scale molecular simulation toolkit] is a molecular simulation package …
The polymer-grafted nanoparticles prepared by the surface-initiated polymerization induced from the spherical surface is studied by …
利用耗散粒子动力学模拟方法, 研究了杂臂星型嵌段共聚物 Am( Bn )2 在溶液中自组装形成囊泡的行为. 主要分析了自组装过程、 亲水分枝和疏水分枝的长度及分子构型对组装结构的影响. 结果表明, 杂臂星型聚合物在溶液中会自组装形成碟状胶束, 之后弯曲闭合形成囊泡 …
利用粗粒化分子动力学( CGMD) 方法研究了两亲性接枝共聚物在不同选择性溶剂中的自组装行为. 分析了主链刚性及链长对自组装结构的影响. 研究结果表明, 当溶剂对主链为良溶剂而对支链为不良溶剂 时, 两亲性接枝共聚物随主链刚性的增加自组装形成花状胶束、 花桥状 …
