Accelerating and enhancing thermodynamic simulations of electrochemical interfaces
Published in arXiv preprint, 2025
Recommended citation: Du, X., Liu, M., Peng, J., Chun, H., Hoffman, A., Yildiz, B., Li, L., Bazant, M.Z. & Gómez-Bombarelli, R. (2025). "Accelerating and enhancing thermodynamic simulations of electrochemical interfaces." arXiv preprint: https://arxiv.org/abs/2503.17870. https://arxiv.org/abs/2503.17870
By combining automated sampling, fine-tuned machine learning force fields, and a new thermodynamic framework, we accelerate the prediction of realistic surface Pourbaix diagrams.
Recommended citation: Du, X., Liu, M., Peng, J., Chun, H., Hoffman, A., Yildiz, B., Li, L., Bazant, M.Z. & Gómez-Bombarelli, R. (2025). “Accelerating and enhancing thermodynamic simulations of electrochemical interfaces.” arXiv preprint.