Functional data-driven framework for fast forecasting of electrode slurry rheology simulated by molecular dynamics

作     者：Marc Duquesnoy Teo Lombardo Fernando Caro Florent Haudiquez Alain C.Ngandjong Jiahui Xu Hassan Oularbi Alejandro A.Franco 

作者机构：Laboratoire de Réactivitéet Chimie des Solides(LRCS)UMR CNRS 7314Universitéde Picardie Jules VerneHub de l’Energie15rue Baudelocque80039AmiensCedexFrance ALISTORE-European Research InstituteFR CNRS 3104Hub de l’Energie15rue Baudelocque80039AmiensCedexFrance Reseau sur le Stockage Electrochimique de l’Energie(RS2E)FR CNRS 3459Hub de l’Energie15rue Baudelocque80039AmiensCedexFrance Institut Universitaire de France103 Boulevard Saint Michel75005ParisFrance 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2022年第8卷第1期

页      面：1524-1532页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：The authors acknowledge the European Union’s Horizon 2020 research and innovation program for the funding support through the European Research Council (grant agreement 772873 “ARTISTIC” project: ARTISTIC-ERC.M.D.and A.A.F.acknowledge the ALISTORE European Research Institute for funding support.A.A.F.acknowledges the Institut Universitaire de France for the support.A.A.F.and F.C.acknowledges the European Union’s Horizon 2020 research and innovation program under grant agreement no.957189 (BIG MAP) 

主　　题：properties electrode dynamics 

摘      要：The computational simulation of the manufacturing process of lithium-ion battery composite electrodes based on mechanistic models allows capturing the influence of manufacturing parameters on electrode ***,ensuring that these properties match with experimental data is typically computationally *** this work,we tackled this costly procedure by proposing a functional data-driven framework,aiming first to retrieve the early numerical values calculated from a molecular dynamics simulation to predict if the observable being calculated is prone to match with our range of experimental values,and in a second step,recover additional values of the ongoing simulation to predict its final *** demonstrated this approach in the context of the calculation of electrode slurries *** report that for various electrode chemistries,the expected mechanistic simulation results can be obtained 11 times faster with respect to the complete simulations,while being accurate with a R^(2)_(score) equals to 0.96.