热力学
单体
聚合物
分子动力学
材料科学
二进制数
弗洛里-哈金斯解理论
统计物理学
物理
数学
量子力学
算术
复合材料
作者
Wenlin Zhang,Enrique D. Gomez,Scott T. Milner
标识
DOI:10.1103/physrevlett.119.017801
摘要
We introduce a method, based on a novel thermodynamic integration scheme, to extract the Flory-Huggins χ parameter as small as 10^{-3}kT for polymer blends from molecular dynamics (MD) simulations. We obtain χ for the archetypical coarse-grained model of nonpolar polymer blends: flexible bead-spring chains with different Lennard-Jones interactions between A and B monomers. Using these χ values and a lattice version of self-consistent field theory (SCFT), we predict the shape of planar interfaces for phase-separated binary blends. Our SCFT results agree with MD simulations, validating both the predicted χ values and our thermodynamic integration method. Combined with atomistic simulations, our method can be applied to predict χ for new polymers from their chemical structures.
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