Inverse Design of Vitrimeric Polymers by Molecular Dynamics and Generative Modeling

arXiv:2312.03690v2 Announce Type: replace-cross
Abstract: Vitrimer is a new class of sustainable polymers with the ability of self-healing through rearrangement of dynamic covalent adaptive networks. However, a limited choice of constituent molecules restricts their property space, prohibiting full realization of their potential applications. Through a combination of molecular dynamics (MD) simulations and machine learning (ML), particularly a novel graph variational autoencoder (VAE) model, we establish a method for generating novel vitrimers and guide their inverse design based on desired glass …

abstract applications arxiv class combination cond-mat.mtrl-sci cs.lg design dynamic dynamics generative generative modeling however modeling molecular dynamics molecules networks property space sustainable through type