{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["7(8)"],"submitter":["Provenzano M"],"pubmed_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"],"journal":["ACS applied polymer materials"],"pagination":["4876-4884"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12039963"],"repository":["biostudies-literature"],"pubmed_title":["Atomistic Modeling of Cross-Linking in Epoxy-Amine Resins: An Open-Source Protocol."],"pmcid":["PMC12039963"],"pubmed_authors":["Fasano M","Bellussi FM","Provenzano M","Chavez Thielemann H"],"additional_accession":[]},"is_claimable":false,"name":"Atomistic Modeling of Cross-Linking in Epoxy-Amine Resins: An Open-Source Protocol.","description":"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","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Apr","modification":"2025-07-08T03:10:51.315Z","creation":"2025-07-08T03:10:51.315Z"},"accession":"S-EPMC12039963","cross_references":{"pubmed":["40309653"],"doi":["10.1021/acsapm.4c04208"]}}