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本文采用多粒子碰撞动力学与分子动力学耦合的模拟方法研究了环形高分子单链在良溶剂中的静态与动态性质,并与线形分子进行了对比.研究发现,环形高分子链内粒子之间的平均距离小于线形链,即粒子排列得更加紧密;相应的均方回转半径也小于线形链,线形链与环形链的均方回转半径的比值为1.77;同时,环形链扩散的速度也比线形链快,两者比值为1.10.模拟结果揭示了扩散行为是排斥体积作用和流体力学相互作用耦合的结果,在扩散过程中,流体力学相互作用消减了排斥体积作用对扩散行为的贡献.此外,通过对有和没有流体力学相互作用的多粒子碰撞动力学得到的结果作对比,研究了流体力学相互作用对高分子静态和动态行为的影响,结果表明,流体力学相互作用使高分子链在极稀溶液中的扩散速度变快.
In this paper, we study the static and dynamic properties of the ring-shaped macromolecular single chain in a good solvent by the simulation method of multi-particle collision kinetics coupled with molecular dynamics, and compare it with the linear molecule.The results show that the particles The average distance between the linear chain is smaller than the linear chain, that is, the particles are arranged more closely; the corresponding mean square slewing radius is also smaller than the linear chain, the ratio of the average square slewing radius of the linear chain and the circular chain is 1.77; meanwhile, The linear chain is fast, with a ratio of 1.10. The simulation results reveal that the diffusion behavior is the result of the interaction between the repulsive volume and the hydrodynamic interaction, and the hydrodynamic interaction reduces the contribution of the repulsive volume to the diffusion in the diffusion process. The effects of hydrodynamic interaction on the static and dynamic behavior of polymers were investigated by comparing the results of multiparticle collisional kinematics with and without hydrodynamic interactions. The results show that the hydrodynamic interaction allows the polymer chains to interact with Very dilute solution in the diffusion rate faster.