Thursday, March 17, 2022
3:00PM - 3:36PM
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W49.00001: Electrodes in aqueous electrolyte: modeling challenges and surprises
Invited Speaker:
Kathleen Schwarz
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Thursday, March 17, 2022
3:36PM - 3:48PM
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W49.00002: Power generation in Janus nanopores: Insights from All-atoms MD simulations.
Joan M Montes de Oca, Johnson Dhanasekaran, Juan De Pablo
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Thursday, March 17, 2022
3:48PM - 4:00PM
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W49.00003: Understanding photocatalytic water oxidation in SrTiO3 [001] surfaces
Vidushi Sharma, Amanda Lai, Benjamin Bein, Betul Pamuk, Cyrus E Dreyer, Matthew Dawber, Marivi Fernandez-Serra
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Thursday, March 17, 2022
4:00PM - 4:12PM
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W49.00004: Molecular dynamics simulations of electrical double layer capacitance and polarizability.
Bolton M Tran, Scott T Milner, Michael J Janik
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Thursday, March 17, 2022
4:12PM - 4:24PM
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W49.00005: Development of a quantitative down-selection descriptor for electrochemical oxidation
Lauren N Walters, James M Rondinelli, Emily L Wang
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Thursday, March 17, 2022
4:24PM - 4:36PM
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W49.00006: Computational and Experimental Insights into the BiVO4 (010) surface and interface for water-splitting applications
Wennie Wang, Adam Hilbrands, Chenyu Zhou, Emily Chen, Marco Favaro, David E Starr, Kyoung-Shin Choi, Mingzhao Liu, Giulia Galli
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Thursday, March 17, 2022
4:36PM - 4:48PM
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W49.00007: Polarization of disc and ring electrodes in high-conductivity electrolyte solutions
Kenneth Yamamoto, Anıl Köklü, Ali Beskok, Vladimir S Ajaev
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Thursday, March 17, 2022
4:48PM - 5:00PM
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W49.00008: Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments
Zifan Ye, Aleksander Prominski, Bozhi Tian, Giulia Galli
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Thursday, March 17, 2022
5:00PM - 5:12PM
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W49.00009: Structural insights into sodium chloride solutions from state-of-the-art neural network potentials
Chunyi Zhang, Shuwen Yue, Athanassios Panagiotopoulos, Michael Klein, Xifan Wu
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Thursday, March 17, 2022
5:12PM - 5:24PM
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W49.00010: Molecular dynamics simulations for the molecular polarization of salt-free and salt-containing liquids with Stockmayer fluids and ensemble neural networks
Issei Nakamura, Tong Gao, Amalie L Frischknecht, Mark J Stevens
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