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二元混合物相分离与聚合耦合的耗散粒子动力学模拟研究

Dissipative particle dynamics simulation study on the binary mixture phase separation coupled with polymerization.

作者信息

Liu Hong, Qian Hu-Jun, Zhao Ying, Lu Zhong-Yuan

机构信息

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.

出版信息

J Chem Phys. 2007 Oct 14;127(14):144903. doi: 10.1063/1.2790005.

Abstract

The influence of polymerization on the phase separation of binary immiscible mixtures has been investigated by the dissipative particle dynamics simulations in two dimensions. During polymerization, the bulk viscosity increases, which consequently slows down the spinodal decomposition process. The domain size growth is monitored in the simulations. The absence of 23 exponent for inertial hydrodynamic mechanism clearly reflects the suppressing effect of polymerization on the phase separation. Due to the increasing viscosity, the individual phase may be trapped in a metastable stage instead of the lamellar morphology identified for symmetric mixtures. Moreover, the polymerization induced phase separation in the binary miscible mixture has been studied. The domain growth is strongly dependent on the polymerization probability, which is naturally related to the activation energy for polymerization. The observed complex phase separation behavior is attributed to the interplay between the increasing thermodynamic driving force for phase separation and the increasing viscosity that suppresses phase separation as the polymerization proceeds.

摘要

通过二维耗散粒子动力学模拟研究了聚合对二元不混溶混合物相分离的影响。在聚合过程中,本体粘度增加,从而减缓了旋节线分解过程。在模拟中监测了域尺寸的增长。惯性流体动力学机制不存在23指数,这清楚地反映了聚合对相分离的抑制作用。由于粘度增加,单个相可能被困在亚稳阶段,而不是对称混合物所具有的层状形态。此外,还研究了二元可混溶混合物中聚合诱导的相分离。域的生长强烈依赖于聚合概率,这自然与聚合的活化能有关。观察到的复杂相分离行为归因于随着聚合进行,相分离热力学驱动力增加与抑制相分离的粘度增加之间的相互作用。

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