文献类型：期刊文献

英文题名：Multiscale modeling of electrolytes in porous electrode: From equilibrium structure to non-equilibrium transport

作者：Tao, Haolan[1,2];Lian, Cheng[1,2,3,4];Liu, Honglai[1,2,3]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Shanghai Engn Res Ctr Hierarch Nanomat, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[4]Univ Utrecht, Ctr Extreme Matter & Emergent Phenomena, Inst Theoret Phys, Princetonpl 5, NL-3584 CC Utrecht, Netherlands

年份：2020

卷号：5

期号：3

起止页码：303

外文期刊名：GREEN ENERGY & ENVIRONMENT

收录：;EI(收录号：20210709907910);WOS:【SCI-EXPANDED(收录号:WOS:000593782300007)】；

基金：This work was sponsored by the National Natural Science Foundation of China (No. 91834301, 21808055) and National Natural Science Foundation of China for Innovative Research Groups (No.) the Shanghai Sailing Program (18YF1405400). C. Lian acknowledges the helpful discussion with R. van Roij, and EU-FET project NANOPHLOW0 (REP-766972-1).

语种：英文

外文关键词：Nonequilibrium transport; Electrolytes; Porous electrodes; Dynamic density functional theory

摘要：Understanding the mechanisms and properties of various transport processes in the electrolyte, porous electrode, and at the interface between electrode and electrolyte plays a crucial role in guiding the improvement of electrolytes, materials and microstructures of electrode. Nanoscale equilibrium properties and nonequilibrium ion transport are substantially different to that in the bulk, which are difficult to observe from experiments directly. In this paper, we introduce equilibrium and no-equilibrium thermodynamics for electrolyte in porous electrodes or electrolyte-electrode interface. The equilibrium properties of electrical double layer (EDL) including the EDL structure and capacitance are discussed. In addition, classical non-equilibrium thermodynamic theory is introduced to help us understand the coupling effect of different transport processes. We also review the recent studies of nonequilibrium ion transport in porous electrode by molecular and continuum methods, among these methods, dynamic density functional theory (DDFT) shows tremendous potential as its high efficiency and high accuracy. Moreover, some opportunities for future development and application of the non-equilibrium thermodynamics in electrochemical system are prospected. (C) 2020, Institute of Process Engineering, Chinese Academy of Sciences. Publishing services by Elsevier B.V. on behalf of KeAi Communications Co., Ltd.