Xiaoning Yang

Molecular Simulation of Interfacial Chemistry of Oxygen and Water Molecules Within Defective Graphene/MoS2 Heterojunctions

The graphene/MoS2 composite is a functional heterostructure with broad applications that leverage the synergistic properties of its constituents. Generally, small ambient molecules might penetrate and adsorb into the interlayer of graphene/MoS2 and interact with surface defects,...

Permeation Mechanisms of Calcium and Phosphate Ions into the Collagen Fibril Hole Zone

Abstract Collagen fibrils provide a templating scaffold for calcium phosphate deposition during bone mineralization, yet the molecular mechanism underlying the penetration of calcium and phosphate ions from the bulk phase into the collagen fibrils remains poorly understood. For t...