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聚合物混合物中的相分离动力学:一项分子动力学研究。

Kinetics of phase separation in polymer mixtures: a molecular dynamics study.

作者信息

Singh Awaneesh, Puri Sanjay, Dasgupta Chandan

机构信息

Department of Physics, Indian Institute of Science, Bangalore - 560012, India.

School of Physical Sciences, Jawaharlal Nehru University, New Delhi - 110067, India.

出版信息

J Chem Phys. 2014 Jun 28;140(24):244906. doi: 10.1063/1.4884824.

Abstract

We present detailed results from a molecular dynamics (MD) simulation of phase-separation kinetics in polymer mixtures. Our MD simulations naturally incorporate hydrodynamic effects. We find that polymeric phase separation (with dynamically symmetric components) is in the same universality class as segregation of simple fluids: the degree of polymerization only slows down the segregation kinetics. For d = 2 polymeric fluids, the domain growth law is L(t) ∼ t(ϕ) with ϕ showing a crossover from 1/3 → 1/2 → 2/3. For d = 3 polymeric fluids, we see the crossover ϕ = 1/3 → 1. Our MD simulations do not yet access the inertial hydrodynamic regime (with L ∼ t(2/3)) of phase separation in 3-d fluids.

摘要

我们展示了聚合物混合物相分离动力学的分子动力学(MD)模拟的详细结果。我们的MD模拟自然地纳入了流体动力学效应。我们发现,聚合物相分离(具有动态对称组分)与简单流体的分离属于同一普适类:聚合度仅减缓了分离动力学。对于二维聚合物流体,畴生长规律为L(t) ∼ t(ϕ),其中ϕ呈现从1/3 → 1/2 → 2/3的交叉。对于三维聚合物流体,我们看到交叉ϕ = 1/3 → 1。我们的MD模拟尚未涉及三维流体相分离的惯性流体动力学区域(L ∼ t(2/3))。

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