Molecular dynamics study on the physical influence of water molecules on epoxy-amine curing

被引：0

作者：

Jouenne, Jean-Baptiste ^{[1
,2
]}

Hounkpati, Viwanou ^{[1
]}

Clavier, Germain ^{[1
]}

Barbier, Delphine ^{[2
]}

Cauret, Laurent ^{[3
]}

Vivet, Alexandre ^{[1
]}

机构：

[1] UNICAEN, CIMAP, Normandie Univ, ENSICAEN,CEA,CNRS,CIMAP, F-14000 Caen, Normandie, France

[2] Polyvia Format, F-61250 Damigny, Normandie, France

[3] Univ Mans, IMMM, F-72000 Le Mans, Pays De La Loir, France

来源：

CHEMICAL PHYSICS LETTERS | 2025年 / 872卷

关键词：

Molecular dynamics; Crosslinking; ReaxFF; Polymer; REACTIVE FORCE-FIELD; MECHANICAL RESPONSE; REAXFF; SIMULATION; POLYMERS;

D O I：

10.1016/j.cplett.2025.142158

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The physical influence of water molecules on epoxy-amine crosslinking reaction has been studied using reactive molecular dynamics simulations. An accelerated method called Bondboost Method was used with a ReaxFF force field to capture the entire reaction process of a complex epoxy-amine system at reasonable time scale. Results revealed that the network formation was accelerated due to water presence. Mean square displacement of molecules showed that water molecules increase polymer chain mobility and help amine groups to reach unreacted epoxy sites. This study brings new insights to physical phenomenon implied in the curing mechanism of epoxy-amine systems.

引用

页数：7

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