Lattice-Boltzmann simulation of polymer-solvent systems
Lattice-Boltzmann simulation of polymer-solvent systems
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DOI：
10.1142/s0129183198001291
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发表时间：
1998-12-01
影响因子：
1.9
通讯作者：
Dünweg, B
中科院分区：
文献类型：
--
作者：
Ahlrichs, P;Dünweg, B
我们研究了一种新的方法来模拟聚合物-溶剂系统，它结合了晶格玻尔兹曼方法的流体与连续分子动力学（MD）模型的聚合物链。这两个部分通过摩擦力耦合，摩擦力与单体速度和单体位置处的流体速度之差成比例。耦合的强度可以通过摩擦系数来调节。使用这种方法，我们研究的一个单体浸入在流体中的动态，并通过添加波动的流体和单体，也是一个单体的速度自相关函数。这导致了单体动力学的有效摩擦系数的定义。此外，我们分析了模型的映射到MD模拟，使我们能够比较使用新方法与MD获得的结果。
We investigate a new method for simulating polymer-solvent systems which combines a lattice-Boltzmann approach for the fluid with a continuum molecular dynamics (MD) model for the polymer chain. The two parts are coupled by a friction force which is proportional to the difference of the monomer velocity and the fluid velocity at the monomer's position. The strength of the coupling can be tuned by a friction coefficient. Using this approach we examine the dynamics of one monomer immersed in the fluid, and by adding fluctuations to the fluid and the monomer, also the velocity autocorrelation function of one monomer. This results in the definition of an effective friction coefficient for the dynamics of the monomer. Furthermore we analyze the mapping of the model to an MD simulation, allowing us to compare results obtained using the new method with MD.