3 papers
cond-mat.soft2025
From Spheres to Cones: Structural Instabilities and Acidity at Conical Regions in Trivalent Metal Ion Nano-clusters
Jihong Shi, Han Nguyen, Mateo Pescador Arboleda +1
Sub-nanometer aqueous clusters containing a single trivalent metal cation can exhibit charge-induced structural instabilities. Here, we present computational evidence that clusters…
cond-mat.mtrl-sci2025
CO2 adsorption mechanisms in hydrated silica nanopores: Insights from grand canonical Monte Carlo to classical and ab initio molecular dynamics
Jihong Shi, Tao Zhang, Shuyu Sun +1
Understanding interfacial phenomena in confined systems is important for optimizing CO2 capture technologies. Here, we present a comprehensive investigation of CO2 adsorption in hy…
cond-mat.mtrl-sci2025
Unveiling the Face-Dependent Ice Growth Kinetics: Insights from Molecular Dynamics on the Basal and Prism Surfaces
Jihong Shi, Maxwell Fulford, Matteo Salvalaglio +1
Ice nucleation and growth are critical in many fields, including atmospheric science, cryobiology, and aviation. However, understanding the detailed mechanisms of ice crystal growt…