polymer熔体流动的系统时标桥分子动力学
Systematic time-scale-bridging molecular dynamics applied to flowing polymer melts
摘要：
我们提出了一种新的基于时间尺度的低噪声桥接方法，用于复杂流体微观模型的动态模拟。系统的粗粒化方法的例子低分子聚合物系统进行均匀的流场。我们使用非平衡态热力学和交替的Monte-Carlo-分子动力学迭代方案的概念，以获得模型方程的慢变量。对于选定的感兴趣的流动情况下，建立的模型预测结构以及材料功能超出了政权的线性响应。作为一个副产品，我们提出了第一个稳态等双轴模拟结果的聚合物熔体。该方法易于实现，并允许通过从非平衡稳态容易获得的量来计算与时间相关的行为。
英文摘要：
We present a novel thermodynamically guided, low-noise, time-scale bridging, and pertinently efficient strategy for the dynamic simulation of microscopic models for complex fluids. The systematic coarse-graining method is exemplified for low-molecular polymeric systems subjected to homogeneous flow fields. We use established concepts of nonequilibrium thermodynamics and an alternating Monte-Carlo--molecular dynamics iteration scheme in order to obtain the model equations for the slow variables. For chosen flow situations of interest, the established model predicts structural as well as material functions beyond the regime of linear response. As a by-product, we present the first steady state equibiaxial simulation results for polymer melts. The method is simple to implement and allows for the calculation of time-dependent behavior through quantities readily available from the nonequilibrium steady states.
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