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首页> 外文期刊>The Journal of Chemical Physics >A new equation of state for homo-polymers in dissipative particle dynamics
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A new equation of state for homo-polymers in dissipative particle dynamics

机译：耗散粒子动力学中同源聚合物的新方程

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摘要

A chain-revised Groot-Warren equation of state (crGW-EOS) was developed and tested to describe systems of homo-oligomeric chains in the framework of dissipative particle dynamics (DPD). First, thermodynamic perturbation theory is applied to introduce correction terms that account for the reduction in pressure with an increasing number of bonds at constant bead number density. Then, this EOS is modified by introducing a set of switching functions that yields an accurate second virial coefficient in the low-density limit. The crGW-EOS offers several improvements over the revised Groot-Warren equation of state and Groot-Warren equation of state for chain molecules. We tested the crGW-EOS by using it to predict the pressure of oligomeric systems and the B-2 virial coefficient of chain DPD particles for a range of bond lengths. Additionally, a method is developed for determining the strength of cross-interaction parameters between chains of different compositions and sizes and for thermal and athermal mixtures. We explored how different levels of coarse-graining affect the upper-critical solution temperature. Published under license by AIP Publishing.
机译：开发并测试了一个链条修订的Groot-Warren方程（CRGW-EOS），以描述耗散粒子动力学（DPD）框架中的同源寡聚链系统。首先，施加热力学扰动理论以引入校正术语，该校正术语在恒定珠数密度下越来越多的粘合而降低压力。然后，通过引入一组切换功能来修改该EO，该开关功能在低密度极限中产生精确的第二病毒系数。 CRGW-EOS通过对连锁分子的修正格雷沃尔文方程提供了几种改进，转链分子的格兰沃伦方程。我们通过使用它来预测寡聚系统的压力和链DPD颗粒的压力来测试CRGW-EOS在一系列粘合长度的链DPD颗粒的压力。另外，开发了一种方法，用于确定不同组成和尺寸和尺寸的链链之间的交叉相互作用参数的强度以及热和热和静脉混合物。我们探讨了如何不同水平的粗磨削影响上临界溶液温度。通过AIP发布在许可证下发布。

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