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Novel simulation approaches for polymeric and soft matter systems

机译：聚合物和软物质系统的新型仿真方法

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摘要

Several simulation approaches for polymeric and soft matter systems are presented. One group of researchers focuses on the approach based on the use of integral equation theories to tackle the process of systematic coarse-graining of complex fluids. They use their generalized Yvon-Born-Green theory and apply it to liquid toluene, also investigating the issue of transferability of the coarse-grained force field. Another group of researchers study the very interesting case of how polyelectrolytes modify the interaction between membranes using the Wang-Landau algorithm. Another researcher examine carefully the scaling behavior of bottle-brush polymers demonstrating the consequences of applying scaling arguments without examining before the basic assumptions on which such scaling relations rely. Another group of researchers provide with insight about the basic formalism of the friction matrix and compare critically three approaches of calculating the friction matrix.
机译：介绍了聚合物和软物质系统的几种模拟方法。一组研究人员将重点放在基于积分方程理论的方法上，以解决复杂流体的系统粗粒化过程。他们使用他们的广义Yvon-Born-Green理论并将其应用于液体甲苯，还研究了粗粒力场的可传递性问题。另一组研究人员研究了一个非常有趣的案例，即使用Wang-Landau算法，聚电解质如何修饰膜之间的相互作用。另一位研究人员仔细检查了瓶刷聚合物的结垢行为，证明了应用结垢参数的后果，而没有先检查这种结垢关系所依赖的基本假设。另一组研究人员提供了有关摩擦矩阵基本形式的见解，并严格地比较了计算摩擦矩阵的三种方法。

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