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A robust and reproducible procedure for cross-linking thermoset polymers using molecular simulation

Demir, Baris and Walsh, Tiffany R. 2016, A robust and reproducible procedure for cross-linking thermoset polymers using molecular simulation, Soft matter, vol. 12, no. 8, pp. 2453-2464, doi: 10.1039/c5sm02788h.

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Title A robust and reproducible procedure for cross-linking thermoset polymers using molecular simulation
Author(s) Demir, BarisORCID iD for Demir, Baris orcid.org/0000-0003-4329-235X
Walsh, Tiffany R.ORCID iD for Walsh, Tiffany R. orcid.org/0000-0002-0233-9484
Journal name Soft matter
Volume number 12
Issue number 8
Start page 2453
End page 2464
Total pages 12
Publisher Royal Society of Chemistry
Place of publication Cambridge, Eng.
Publication date 2016-02-28
ISSN 1744-683X
1744-6848
Keyword(s) Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Materials Science, Multidisciplinary
Physics, Multidisciplinary
Polymer Science
Chemistry
Materials Science
Physics
LINKED EPOXY-RESIN
MECHANICAL-PROPERTIES
DYNAMICS SIMULATIONS
FORCE-FIELD
THERMOMECHANICAL PROPERTIES
COMPUTER-SIMULATION
NETWORKS
NANOCOMPOSITES
COMPOSITES
PREDICTION
Summary Molecular simulation can provide valuable guidance in establishing clear links between structure and function to enable the design of new polymer-based materials. However, molecular simulation of thermoset polymers in particular, such as epoxies, present specific challenges, chiefly in the credible preparation of polymerised samples. Despite this need, a comprehensive, reproducible and robust process for accomplishing this using molecular simulation is still lacking. Here, we introduce a clear and reproducible cross-linking protocol to reliably generate three dimensional epoxy cross-linked polymer structures for use in molecular simulations. This protocol is sufficiently detailed to allow complete reproduction of our results, and is applicable to any general thermoset polymer. Amongst our developments, key features include a reproducible procedure for calculation of partial atomic charges, a reliable process for generating and validating an equilibrated liquid precursor mixture, and establishment of a novel, robust and reproducible protocol for generating the three-dimensional cross-linked solid polymer. We use these structures as input to subsequent molecular dynamics simulations to calculate a range thermo-mechanical properties, which compare favourably with experimental data. Our general protocol provides a benchmark for the process of simulating epoxy polymers, and can be readily translated to prepare and model epoxy samples that are dynamically cross-linked in the presence of surfaces and nanostructures.
Language eng
DOI 10.1039/c5sm02788h
Field of Research 091202 Composite and Hybrid Materials
030704 Statistical Mechanics in Chemistry
030304 Physical Chemistry of Materials
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2016, Royal Society of Chemistry
Persistent URL http://hdl.handle.net/10536/DRO/DU:30087718

Document type: Journal Article
Collection: Institute for Frontier Materials
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