Mesoscopic Simulations of Crosslinked Polymer Networks

被引：7

作者：

Megariotisa, Grigorios ^{[1
]}

Vogiatzis, Georgios G. ^{[1
]}

Schneider, Ludwig ^{[2
]}

Mueller, Marcus ^{[2
]}

Theodorou, Doros N. ^{[1
]}

机构：

[1] Natl Tech Univ Athens, Sch Chem Engn, Athens, Greece

[2] Georg August Univ, Inst Theoret Phys, Gottingen, Germany

来源：

5TH INTERNATIONAL CONFERENCE ON MATHEMATICAL MODELING IN PHYSICAL SCIENCES (IC-MSQUARE 2016) | 2016年 / 738卷

关键词：

BROWNIAN SIMULATIONS; LENGTH FLUCTUATIONS; MOLECULAR-DYNAMICS; CHAIN; MELTS; MODEL; ENTANGLEMENTS; RHEOLOGY; LINKING; EPOXY;

D O I：

10.1088/1742-6596/738/1/012063

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

A new methodology and the corresponding C++ code for mesoscopic simulations of elastomers are presented. The test system, crosslinked cis-1,4-polyisoprene, is simulated with a Brownian Dynamics/kinetic Monte Carlo algorithm as a dense liquid of soft, coarse-grained beads, each representing 5-10 Kuhn segments. From the thermodynamic point of view, the system is described by a Helmholtz free-energy containing contributions from entropic springs between successive beads along a chain, slip-springs representing entanglements between beads on different chains, and non-bonded interactions. The methodology is employed for the calculation of the stress relaxation function from simulations of several microseconds at equilibrium, as well as for the prediction of stress-strain curves of crosslinked polymer networks under deformation.

引用

页数：7

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