502 citations · 1.3k across the 18 of their papers we have counts for
20 papers
Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials
Nikhil V. S. Avula, Michael L. Klein, Sundaram Balasubramanian
The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behav…
Why does dissolving salt in water decrease its dielectric permittivity
Chunyi Zhang, Shuwen Yue, Athanassios Z. Panagiotopoulos +2
The dielectric permittivity of salt water decreases on dissolving more salt. For nearly a century, this phenomenon has been explained by invoking saturation in the dielectric respo…
Dissolving salt is not equivalent to applying a pressure on water
Chunyi Zhang, Shuwen Yue, Athanassios Z. Panagiotopoulos +2
Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water's structure is drastically chan…
Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials
Chunyi Zhang, Fujie Tang, Mohan Chen +5
Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately…
Importance of Nuclear Quantum Effects on the Hydration of Chloride Ion
Jianhang Xu, Zhaoru Sun, Chunyi Zhang +4
Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQE…
Molecular Simulation of Covalent Bond Dynamics in Liquid Silicon
Richard C. Remsing, Michael L. Klein
Many atomic liquids can form transient covalent bonds reminiscent of those in the corresponding solid states. These directional interactions dictate many important properties of th…