4 papers · 1 filter
Chemical potentials from structure factors: I. Neutral multi-component mixtures
Roya Savoj, Xiaoyu Wang, Musahid Ahmed +1
The chemical potentials of multi-component mixtures underlie many physical and chemical phenomena, but remain challenging to compute. The S0 method enables the computation of chemi…
Ion-modulated structure, proton transfer, and capacitance in the Pt(111)/water electric double layer
Xiaoyu Wang, Junmin Chen, Zezhu Zeng +3
The electric double layer (EDL) governs electrocatalysis, energy conversion, and storage, yet its atomic structure, capacitance, and reactivity remain elusive. Here we introduce a…
A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials
Dongjin Kim, Xiaoyu Wang, Peichen Zhong +3
Most current machine learning interatomic potentials (MLIPs) rely on short-range approximations, without explicit treatment of long-range electrostatics. To address this, we recent…
Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures
Xiaoyu Wang, Bingqing Cheng
An azeotrope is a constant boiling point mixture, and its behavior is important for fluid separation processes. Predicting azeotropes from atomistic simulations is difficult, due t…