作者：Chaofu Wu
关键字：Multiscale simulations; Stereoregular polymers; Reverse mapping; PMMA
论文来源：期刊
具体来源：Journal of Molecular Modeling 2014; 20(8): 2377
发表时间：2014年

The chain tacticity of a polymer is a key influence on its structure and dynamics, which ultimately determine its properties. While they have great potential to elucidate the influence of chain tacticity, all-atom molecular simulations are often restricted to short chains and small systems. In thiswork, two typical stereoregular poly(methyl methacrylate) melts were investigated via multiscale simulations. To improve computational efficiency, systematic coarse-graining was first performed. While the coarse-grained molecular dynamics simulations were able to show the effects of tacticity on intramolecular structure and intermolecular interactions, they were not able to reproduce the exact structural distribution or even the effects of tacticity on the dynamics. An alternative reverse-mapping scheme was therefore developed specifically to treat chain configurations in a direct geometric way. The backmapped all-atomistic simulations were found to accurately reproduce the microscopic features of the polymers. Since the effects of tacticity are rather subtle and therefore difficult to discern, this multiscale simulation scheme is a very important method of investigating complex high molecular weight polymer systems.

http://link.springer.com/article/10.1007/s00894-014-2377-3