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Virtual tutorial on Theoretical Electrochemistry – Jun Cheng, XMA
13 July 2023 @ 1:00 pm – 2:30 pm
Abstract:Electrochemical interfaces are the place where matters and energy transform through electrochemical reactions, and by far the most important and difficult to study in a wide range of electrochemical applications including batteries and electrocatalysis. In the past two decades or so, ab initio methods have been extensively applied to model electrochemical interfaces. The first hurdle to overcome is how to compute and account for electrode potential in the simulations. I will discuss how it is treated using ab initio molecular dynamics (AIMD) and then extend to modeling of electric double layers, enabling us to elucidate the dynamic change of microscopic structures and capacitive response to applied potential. The high computational cost of AIMD however limits its application to small model systems consisting of hundreds of atoms at timescale of tens of ps. While, the latest development of AI accelerated AIMD (AI^2MD) significantly increases the size and timescale, showing great promise for in situ modeling of realistic electrochemical systems.
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Meeting ID: 968 7886 1727