DPD Simulation Study on Architecture-Controlled Bottlebrush Copolymer with Graph Convolutional Network
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초록
내용
In this work, we studied how to deal with architecture-controlled bottlebrush copolymers in solution using Graph Convolutional Network (GCN) based on Dissipative Particle Dynamics (DPD) simulation dataset. Architectures of bottlebrush copolymers were encoded with graphs including connectivity, side chain length, bead types, and interaction parameter of DPD simulation. First, single bottlebrush copolymer chain properties such as radius of gyration, volume of chain and asphericity were predicted using GCN with over 95% accuracy. Second, we used these single chain properties to predict the multi-chain self-assembly behavior in solution using multinomial classification models to learn morphologies of bottlebrush copolymer in selective solvents. With this model, we reproduced and generated the phase diagram of self-assembled morphologies of bottlebrush copolymers having various architectures which typically requires massive simulation costs.