Systematic coarse-graining of epoxy resins with machine learning-informed energy renormalization  

作　　者：Andrea Giuntoli Nitin K.Hansoge Anton van Beek Zhaoxu Meng Wei Chen Sinan Keten 

机构地区：[1]Department of Civil&Environmental Engineering,Northwestern University,2145 Sheridan Road,Evanston,IL 60208-3109,USA [2]Center for Hierarchical Materials Design,Northwestern University,2205 Tech Drive,Evanston,IL 60208-3109,USA [3]Department of Mechanical Engineering,Northwestern University,2145 Sheridan Road,Evanston,IL 60208-3109,USA [4]Department of Mechanical Engineering,Clemson University,208 Fluor Daniel EIB,Clemson,SC 29634-0921,USA

出　　处：《npj Computational Materials》2021年第1期1529-1540,共12页计算材料学（英文）

基　　金：This work is supported by the Center for Hierarchical Materials Design(CHiMaD)that is funded by the National Institute of Standards and Technology(NIST)(award#70NANB19H005);as well as from the Departments of Civil and Mechanical Engineering at Northwestern University and a supercomputing grant from Northwestern University High Performance Computing Center and the Department of Defense Supercomputing Resource Center.Z.M.acknowledge startup funds from Clemson University,SC TRIMH support(P20 GM121342);support by the NSF and SC EPSCoR Program(NSF Award#OIA-1655740 and SC EPSCoR Grant#21-SA05).

摘　　要：A persistent challenge in molecular modeling of thermoset polymers is capturing the effects of chemical composition and degree of crosslinking(DC)on dynamical and mechanical properties with high computational efficiency.We established a coarse-graining(CG)approach combining the energy renormalization method with Gaussian process surrogate models of molecular dynamics simulations.This allows a machine-learning informed functional calibration of DC-dependent CG force field parameters.Taking versatile epoxy resins consisting of Bisphenol A diglycidyl ether combined with curing agent of either 4,4-Diaminodicyclohexylmethane or polyoxypropylene diamines,we demonstrated excellent agreement between all-atom and CG predictions for density,Debye-Waller factor,Young’s modulus,and yield stress at any DC.We further introduced a surrogate model-enabled simplification of the functional forms of 14 nonbonded calibration parameters by quantifying the uncertainty of a candidate set of calibration functions.The framework established provides an efficient methodology for chemistry-specific,large-scale investigations of the dynamics and mechanics of epoxy resins.

关 键 词：functions RESINS EPOXY 

分 类 号：TM21[一般工业技术—材料科学与工程]