Linear flexible polymers both at low and high concentrations usrrounding a single hard sphere are simulated using the cooperative motion algorithm on the face-centered cubic lattice. The excluded-volume condition between differen monomers is taken into account and the size ratio q=R/R_g of the sphere radius and the man radius of gyration of the chains is considered as a parameter. Structure of the system in the vicinity of the sphere is analyzed in comparison with the structure of the bulk solution for a wide range of q. The limiting case of the infinite sphere radius R->infinity, i.e., the effect of the neutral wall on the chains, is also presented. The simulations indicate (1) a depletion layer in the neighborhood of the sphere, (2) an enhancement of the chain ends concentration at the particle surface, (3) an enhancement of the chain center-of-mass concentration at some distance from the surface for large q, (4) a penetration of the centers of mass into the sphere for small q, (5) an orientation order q, (4) a penetration of the centers of mass into the sphere for small (5) an orientation ordering of the chains in the region of interest.
展开▼
机译:使用协同运动算法在面心立方晶格上模拟了围绕单个硬球的低浓度和高浓度的线性柔性聚合物。考虑到不同单体之间的排除体积条件,并且将球半径的大小比q = R / R_g和链的回转的旋转半径视为参数。在较大的q范围内,与整体溶液的结构进行比较,分析了球体附近系统的结构。还给出了无限球半径R->无限的极限情况,即中性壁对链的影响。模拟表明(1)球体附近的耗尽层;(2)粒子表面上链端浓度的增强;(3)距原子表面一定距离处链质心浓度的增强。大q的曲面,(4)小q的质心穿透球体,(5)取向顺序q,(4)小(5)质心穿透球体的方向感兴趣区域中链的排序。
展开▼