(192g) Rapid and Accurate Property Prediction for Polymer Systems Using Atomistic-Scale Simulation

Polymeric materials are critical to the performance of many advanced material systems such as thermoset composites. The chemistry of the polymer, along with processing parameters, determines the behavior of the final polymer product. Tools to rapidly screen the effect of chemical changes on polymer performance can enable faster development of improved polymer systems. Simulations are a powerful tools for polymer development but they must provide accurate predictions in an efficient manner in order to be widely adopted.

A series of properties and behaviors from reaction kinetics to mechanical properties were explored through chemically informed simulations to illustrate the capabilities and accuracy of atomic level simulation for glassy polymer systems. Quantum mechanical simulations were used to develop reaction pathways and kinetic rates for epoxy-amine curing reactions yielding the relative reaction rates for various intermediates.

For thermophysical properties, 3D polymer structures were constructed by creation of amorphous combinations of multiple polymeric chains or by cross linking simulations utilizing a reaction chemistry informed algorithm to develop a network topology. With the representative 3D structure, Tg and mechanical properties (stress vs. strain behavior, elastic constants) were efficiently calculated by using GPU-enabled molecular dynamics simulations. GPU technology allows for improved accuracy in prediction of polymer properties through extended time-scale simulation (in excess of 1 µs) and increased simulation throughput. The rapid property predictions were further leveraged to explore the effect of monomer ratios by simulating numerous stoichiometries for epoxy-amine systems, yielding the dependence of Tg on epoxy molarity.

This poster with illustrate these combinations of intuitive simulation construction and efficient quantum mechanic and molecular dynamic simulation engines. These capabilities allow for rapid knowledge capture for new and existing polymer systems and are a powerful tool to be leveraged in developing polymers to meet desired properties characteristics and advancing a design for materials properties framework.