Publisher DOI: | 10.1021/acs.macromol.0c02222 | arXiv ID: | 2011.02820v1 | Title: | Molecular simulation of thermosetting polymer hardening: reactive events enabled by controlled topology transfer | Language: | English | Authors: | Meißner, Robert ![]() Konrad, Julian Boll, Benjamin ![]() Fiedler, Bodo ![]() Dirk Zahn |
Keywords: | Physics - Soft Condensed Matter; Physics - Soft Condensed Matter; Physics - Chemical Physics | Issue Date: | 6-Nov-2020 | Source: | Macromolecules 22 (53): 9698-9705 (2020-11-06) | Abstract (english): | We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest suitable product states, whilst a Monte Carlo algorithm is employed to assess the reaction likeliness subject to energetic feasibility. As a demonstrator, we study the cross-linking of bisphenol F diglycidyl ether (BFDGE) and 4,6-diethyl-2-methylbenzene-1,3-diamine (DETDA). The modeling of epoxy curing was supplemented by Differential Scanning Calorimetry (DSC) measurements, which confirms the degrees of cross-linking as a function of curing temperature. Likewise, the heat of formation and the mechanical properties of the resulting thermosetting polymer are found to be in good agreement with previous experiments. |
URI: | http://hdl.handle.net/11420/8155 | ISSN: | 0024-9297 | Journal: | Macromolecules | Institute: | Molekulardynamische Simulation weicher Materie M-EXK2 Kunststoffe und Verbundwerkstoffe M-11 |
Document Type: | Article | Project: | GRK 2462: Teilprojekt A5 Infusion amorpher/hierarchischer Kohlenstoffe GRK 2462: Teilprojekt B1 Selbstdiffusion und Transport von molekularen Flüssigkeiten in granularen Packungen aus mesoporösen Silikat- und Aerogel-Pulvern SFB 986: Teilprojekt A8 - Molekulardynamische Simulation der Selbstassemblierung von polymerbeschichteten keramischen Nanopartikeln |
Appears in Collections: | Publications without fulltext |
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