Title: Revealing Polyurethane Properties Using Molecular Dynamics

Authors: Alexander Goldberg, Andrea R. Browning, Jacob L. Gavartin, Mohammad Atif Faiz Afzal, Benjamin J. Coscia, Mathew D. Halls

DOI: 10.33599/nasampe/s.21.0532

Abstract: Polyurethanes represent a versatile group of polymers with a diverse range of applications. Structural, thermophysical and mechanical properties of polyurethanes dependent on precursor chemistry and processing conditions, although details of this dependency are hard to quantify. Here we discuss how molecular simulations help to establish and rationalize structure-property relationships thus presenting an effective materials development tool that helps to guide experimental program and ultimately reduce the cost and time of the development cycle. We develop an iterative Molecular Dynamics (MD) that mimics polymerization reactions and generates realistic polymeric networks. We demonstrate how properties of polyurethane networks formed by different isocyanate and polyol precursors can be predicted. In particular, we consider thermophysical properties, such as density, glass transition temperature and gelation point. Calculations predict that the glass transition temperature of the polyurethanes based on different isocyanates precursors depends on pre-reacted molecular mixtures. The proposed approach is applicable to the broad range of polymerization reactions. It is implemented in Schrödinger Materials Science suite – an integrated environment for materials modelling accessible for modelers, chemists or materials scientists.

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Conference: SAMPE NEXUS 2021

Publication Date: 2021/06/29

SKU: TP21-0000000532

Pages: 12

Price: FREE