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首页> 外文期刊>The Journal of Chemical Physics >Mapping of polymer melts onto liquids of soft-colloidal chains
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Mapping of polymer melts onto liquids of soft-colloidal chains

机译：聚合物熔体映射到软胶体链的液体上

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Microscopic computer simulations of fluids of long polymers are greatly restricted by the limits ofcurrent computational power, and so course-grained descriptions, accurate on molecular lengthscales, are essential to extending the range of accessible systems. For some phenomena, particularlydynamical entanglement, descriptions that eliminate all internal degrees of freedom from thepolymers are too drastic, as intermediate wavelength degrees of freedom are essential to the effect.Employing first-principles liquid-state theory, we have developed a course-grained model for theintermolecular structure of melts of long homopolymer chains that maps each chain of hard-spheremonomers onto a chain of connected soft colloids. All dependence on system parameters isanalytically expressed so the results may be immediately applied to melts with different polymerand thermodynamic properties to calculate effective potentials between the soft colloids on thechains, which can then be used to perform molecular dynamics simulations. These simulations willbe able to capture the large wavelength structure of the system at greatly reduced computationalcost, while still retaining enough internal degrees of freedom explicitly to describe the phenomenathat occur on length scales much larger than the monomeric units that comprise the chain, butshorter than the size of the molecule.
机译：长聚合物的流体的微观计算机模拟在很大程度上受到当前计算能力的限制，因此，精确的分子长度尺度的过程粒度描述对于扩展可访问系统的范围至关重要。对于某些现象，特别是动力纠缠，从中间消除聚合物内部所有自由度的描述太过激烈，因为中间波长自由度对效果至关重要。采用第一性原理的液相理论，我们建立了一个过程粒度模型对于长均聚物链的熔体的分子间结构，其将硬球单体的每条链映射到连接的软胶体链上。所有对系统参数的依赖都可以通过解析表示，因此可以将结果立即应用于具有不同聚合物和热力学性质的熔体，以计算链上软胶体之间的有效电势，然后可以将其用于进行分子动力学模拟。这些模拟将能够以大大降低的计算成本捕获系统的大波长结构，同时仍保留足够的内部自由度，以明确描述以比包含链的单体单元大得多但小于尺寸的长度尺度发生的现象。分子

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