A study of chemical reactions in coarse-grained simulations

doi:10.1007/s11458-011-0252-7

Front Chem Chin

2011, Vol. 6

Issue (4) : 300-309 https://doi.org/10.1007/s11458-011-0252-7

RESEARCH ARTICLE

A study of chemical reactions in coarse-grained simulations

Hong LIU, Zhongyuan LU(

)

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

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Abstract

We introduce a reaction model for use in coarse-grained simulations to study the chemical reactions in polymer systems at mesoscopic level. In this model, we employ an idea of reaction probability in control of the whole process of chemical reactions. This model has been successfully applied to the studies of surface initiated polymerization process and the network structure formation of typical epoxy resin systems. It can be further modified to study different kinds of chemical reactions at mesoscopic scale.

Keywords coarse-grained simulation reaction probability surface initiated polymerization curing reaction

Corresponding Author(s): LU Zhongyuan,Email:luzhy@jlu.edu.cn

Issue Date: 05 December 2011

Cite this article:

Hong LIU,Zhongyuan LU. A study of chemical reactions in coarse-grained simulations[J]. Front Chem Chin, 2011, 6(4): 300-309.

URL:

https://academic.hep.com.cn/fcc/EN/10.1007/s11458-011-0252-7
https://academic.hep.com.cn/fcc/EN/Y2011/V6/I4/300

Fig.1 Illustration of the reaction process controlled by the reaction probability and reaction radius. When the active end (the cyan ball) of the chain (the gray balls) meets several free monomers in its reaction radius (the semitransparent sphere), it randomly chooses one of the monomers as a reacting object (the red ball). Whether the bond between the active end and the free monomer can be generated is decided by the preset reaction probability.

Fig.2 Snapshots of the surface-initiated polymerization with initiator density σ = 0.226: (a) in the early stage of the polymerization; (b) after a period of the SIP process. The densely packed red balls represent the unmovable wall particles; the regularly distributed pink balls represent the initiators; the cyan balls represent the grafted monomers; and the blue balls represent the active ends of the chains. The free monomers are omitted here for clarity.

Fig.3 The grafted monomer fraction as a function of the initiator density at different polymerization rates in the SIP reactions

Fig.4 Time evolution of the fraction of unsaturated initiators: (a) the log-log and (b) the semi-log plots in the early stage. The square symbol data sets denote the results of the systems with different at the initiator density , and the triangular symbol data sets denote the results with different at .

Fig.5 The PDI of the grafted polymer chains as a function of the initiator density at different polymerization rates in SIP reactions

Fig.6 The schematic illustration of the coarse-graining scheme for the three components. The DDS molecule is coarse-grained into red A bead; the RA molecule is coarse-grained into two yellow B beads; and the SA molecule is coarse-grained into an = 10 cyan chain.

Tab.1 The DPD interaction parameters between different components in the typical epoxy resin system

Fig.7 Crosslinking network structure of the epoxy resin system. The yellow stick represents the bond between DGEBA particle and other components. The red stick represents the bond between the curing agent DDS and other components. While the cyan stick represents the bond between the sizing agent particle and other components.

Fig.8 Time evolution of the conversion during the curing reaction

Fig.9 Gradient distribution of the normalized crosslink density and the left epoxy groups along the axis after the accomplishment of the curing reactions

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