Can pure polymer liquids be represented at two different resolutions simultaneously?
Can pure polymer liquids be represented at two different resolutions simultaneously?
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DOI：
10.1063/1.5115791
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发表时间：
2019-08-14
影响因子：
4.4
通讯作者：
Guenza, M. G.
中科院分区：
文献类型：
--
作者：
Dinpajooh, M.;Guenza, M. G.
鉴于聚合物液体的物理性质在很宽的长度尺度上延伸，通过不同粒度的粗粒度描述来表示它们以同时研究局部和全局性质在计算上是很方便的。我们对代表聚乙烯聚合物液体的具有不同分辨率的两种物质的混合物使用积分方程粗粒化 (IECG) 理论，并推导相互作用势，以确保相关热力学和结构特性的一致性。这些性质与相应的原子解析描述一致。对这种混合分辨率电势的成分、温度和密度依赖性进行了数值和分析研究。在长聚合物链的限制下，遵循马尔可夫统计，对电势进行分析求解，并以特征缩放指数衰减，特征缩放指数取决于混合物组成和两种组分的 CG 分辨率。还讨论了有效 IECG 电势对多分辨率仿真方法的影响。由 AIP Publishing 许可发布。
Given that the physical properties of polymeric liquids extend on a wide range of length scales, it is computationally convenient to represent them by coarse-grained descriptions at various granularities to investigate local and global properties simultaneously. We use the Integral Equation Coarse-Graining (IECG) theory for a mixture of two species with various resolutions representing polyethylene polymeric liquids and derive interacting potentials that ensure consistencies of relevant thermodynamical and structural properties. These properties are in agreement with the corresponding atomistic resolution description. The composition, temperature, and density dependences of such mixed resolution potentials are investigated numerically and analytically. In the limit of long polymer chains, where Markovian statistics is obeyed, the potentials are analytically solved and decay with characteristic scaling exponents that depend on the mixture composition and CG resolution of the two components. The implications of the effective IECG potentials are also discussed for multiresolution simulation approaches. Published under license by AIP Publishing.