一种推广的Grassberger-Rosenbluth方法以及线性高分子溶液中屏蔽效应的模拟

An extended Grassberger-Rosenbluth method and simulation of the screening behavior of linear polymer solutions

我们将Grassberger提出的模拟单个自回避行走的删减-扩充Rosenbluth(pruned-enriched Rosenbluth)方法(GR方法)推广应用到模拟多个回避行走,为了方便这里简称为扩展GR(extended GR,E-GR)方法.用E-GR方法模拟研究了线性高分子溶液中的屏蔽效应.结果表明屏蔽效应是溶液中其他链的单体的关联行为,即屏蔽效应不仅取决于溶液浓度,还强烈依赖于其他链的长度.模拟得出的屏蔽行为与已有的实验结果以及自洽场的结论一致.上述结果也表明了E-GR方法的有效性,并可以预期能够用于高分子溶液的其他物理性质的研究.

We extended the pruned-enriched Rosenbluth method, which was proposed by Grassberger for simulating a single selfavoiding walk （called GR method for the sake of convenience）, to simulate multi-avoiding walks. For simplicity this method is called extended GR （E-GR） method and used to investigate the screening behavior of linear polymer solutions. The simulations show that the screening is a cooperative behavior of monomers on other chains, i.e. it is not only dependent on the concentration of solutions but also on the length of other chains. The simulated screening behavior agrees with the experiments and the prediction of the self-consistent field theory. These results also show the validity and potential applications of E-GR to study other physical properties of linear polymer solutions.