Schrödinger is excited to be participating in the SAMPE 2023 Conference & Exhibition taking place on April 17th-20th in Seattle, Washington. Join us for a presentation by David Nicholson, Senior Scientist II at Schrödinger, titled “Coarse-Grained Modeling of Reaction-Induced Phase Morphologies in Thermosets”. 

Speaker: David Nicholson, Senior Scientist II
Date/Time: April 19 | 4:30pm - 4:55pm PDT
Abstract: 
Toughening agents and porogens are capable of enhancing the properties of thermosets and imparting unique morphological characteristics upon them. In many cases, these attributes arise from reaction-induced phase separation (RIPS) during curing, which leads to phase-in-phase or co-continuous phase morphologies. When designing for certain RIPS structures, researchers must consider the collective impact of multiple factors: materials selection, composition and processing conditions, among others. Due to the complexity of the chemical and physical phenomena underlying RIPS, design is generally iterative and involves careful experimentation and characterization. Accessible computational tools that are capable of capturing RIPS in real thermoset systems can help to streamline the design process and drive the innovation of next-generation materials with complex, functional microstructures. To this end, we introduce a framework for efficiently creating coarse-grained dissipative particle dynamics (DPD) models that can furnish predictions of RIPS structure development. An automated parameterization scheme is used to fit DPD models based on atomistic simulations, and curing is modeled with a robust crosslinking procedure. Using this framework, we model the effects of composition and curing rate on phase morphology in a toughened epoxy and a porous epoxy resin.
 

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