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Back Cover: Modeling and Simulations in Photoelectrochemical Water Oxidation: From Single Level to Multiscale Modeling (ChemSusChem 11/2016)
Author(s) -
Zhang Xueqing,
BieberleHütter Anja
Publication year - 2016
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201500314
Subject(s) - multiscale modeling , bridging (networking) , cover (algebra) , modeling and simulation , computer science , monte carlo method , kinetic monte carlo , chemistry , simulation , mechanical engineering , engineering , computational chemistry , computer network , statistics , mathematics
The Back Cover picture shows our new multiscale modeling and simulation method to solve the current challenges in photoelectrochemical (PEC) water oxidation, the bridging between theory and experiment. The operation of PEC systems involves many processes occurring simultaneously, competing with or reinforcing each other, and spanning a large range of time and length scales. The modeling and simulation of such systems is, hence, complex. We propose a multiscale paradigm that combines density functional theory, molecular dynamics, kinetic Monte Carlo, and state–space modeling to simulate the same type of data that is measured in experimental electrochemical measurements, such as impedance spectra. Except for PEC systems, the approach can be widely applied to other systems, such as fuel cells, electrolyzers, batteries, and sensors. More details can be found in the Minireview by Zhang and Bieberle‐Hütter on page 1223 in Issue 11, 2016 (DOI: 10.1002/cssc.201600214).