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Sanders_etal_polymerxlink_archive.pdf (1.23 MB)
Computational Method for Simulating Thermoset Polymer Curing and Prediction of Thermophysical Properties
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
submitted on 09.06.2020 and posted on 11.06.2020by Jeffrey Sanders, Carla E. Estridge, Matthew B Jackson, Thomas JL Mustard, Samuel J. Tucker, David J. Giesen, Stephen Christensen, Andrea Browning, Mathew
Thermoset polymers are an area of intense research due to their low cost,
ease of processing, environmental resistance, and unique physical properties. The favorable
properties of this class of polymers have many applications in aerospace, automotive, marine,
and sports equipment industries. Molecular simulations of thermosets are frequently used to
model formation of the polymer network, and to predict the thermomechanical properties. These
simulations usually require custom algorithms that are not easily accessible to non-experts and
not suited for high throughput screening. To address these issues, we have developed a robust
cross-linking algorithm that can incorporate different types of chemistries and leverage
GPU-enabled molecular dynamics simulations. Automated simulation analysis tools for
cross-linking simulations are also presented. Using four well known epoxy/amine formulations
as a foundational case study and benzoxazine as an example of how additional chemistries can
be modeled, we demonstrate the power of the algorithm to accurately predict curing and
thermophysical properties. These tools are able to streamline the thermoset simulation process,
opening up avenues to in-silico high throughput screening for advanced material development.
Jeffrey M Sanders, Andrea R Browning, Thomas JL Mustard, David J Giesen, Stephen Christensen, and Mathew D Halls are employed by Schrodinger, Inc. Matthew B Jackson is employed by Solvay SA. Carla E Estridge and Samuel J Tucker are employed by The Boeing Company.