Atomistic Modeling of Cross-Linking in Epoxy-Amine Resins: An Open-Source Protocol.

ABSTRACT: Atomistic modeling has become an extensively used method for studying thermosetting polymers, particularly in the analysis and development of high-performance composite materials. Despite extensive research on the topic, a widely accepted, standardized, flexible, and open-source approach for simulating the cross-linking process from precursor molecules has yet to be established. This study proposes, tests, and validates a Molecular Dynamics (MD) protocol to simulate the cross-linking process of epoxy resins. We developed an in-house code based on Python and LAMMPS, enabling the generation of epoxy resin structures with high degrees of cross-linking. In our work, the epoxy network is dynamically formed within the MD simulations, modeling the chemical bonding process with constraints based o

SUBMITTER: Provenzano M 

PROVIDER: S-EPMC12039963 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature