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.
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 
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