TY - JOUR
T1 - Modeling of electrochemical deionization across length scales
T2 - Recent accomplishments and new opportunities
AU - Liu, Sizhe
AU - Do, Vu Quoc
AU - Smith, Kyle C.
N1 - Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/8
Y1 - 2020/8
N2 - Theoretical models have recently been used to simulate deionization technology by capturing electrochemical processes at atomistic, electrode, and plant length scales in electrodialysis, capacitive deionization using electric double layers, and Faradaic deionization using intercalation materials and redox-active polymers. We review the salient features of such models, identifying their major accomplishments in quantifying energy consumption and ion removal, analyzing the feasibility of large-scale systems, and discovering new electrode materials and understanding their deionization mechanisms. After summarizing strengths and weaknesses of recent modeling strategies, we identify research directions to expand modeling capabilities that can be used to inform electrode material/microstructure design, to assign energy losses to electrode-scale mechanisms, to bridge length scales, and to capture Faradaic kinetic/diffusion processes.
AB - Theoretical models have recently been used to simulate deionization technology by capturing electrochemical processes at atomistic, electrode, and plant length scales in electrodialysis, capacitive deionization using electric double layers, and Faradaic deionization using intercalation materials and redox-active polymers. We review the salient features of such models, identifying their major accomplishments in quantifying energy consumption and ion removal, analyzing the feasibility of large-scale systems, and discovering new electrode materials and understanding their deionization mechanisms. After summarizing strengths and weaknesses of recent modeling strategies, we identify research directions to expand modeling capabilities that can be used to inform electrode material/microstructure design, to assign energy losses to electrode-scale mechanisms, to bridge length scales, and to capture Faradaic kinetic/diffusion processes.
KW - Capacitive deionization
KW - Desalination
KW - Electrodialysis
KW - Faradaic deionization
KW - Intercalation
KW - Modeling
KW - Multiscale
KW - Water
UR - http://www.scopus.com/inward/record.url?scp=85086705520&partnerID=8YFLogxK
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U2 - 10.1016/j.coelec.2020.05.003
DO - 10.1016/j.coelec.2020.05.003
M3 - Review article
AN - SCOPUS:85086705520
SN - 2451-9103
VL - 22
SP - 72
EP - 79
JO - Current Opinion in Electrochemistry
JF - Current Opinion in Electrochemistry
ER -