209 citations · 353 across the 11 of their papers we have counts for
12 papers
Atomic-scale identification of the active sites of nanocatalysts
Yao Yang, Jihan Zhou, Zipeng Zhao +15
Alloy nanocatalysts have found broad applications ranging from fuel cells to catalytic converters and hydrogenation reactions. Despite extensive studies, identifying the active sit…
Prediction of Carbon Nanostructure Mechanical Properties and Role of Defects Using Machine Learning
Qi Zhao, Jordan J. Winetrout, Yanxun Xu +2
Carbon fiber and graphene-based nanostructures such as carbon nanotubes (CNTs) and defective structures have extraordinary potential as strong and lightweight materials. A longstan…
Molecular Dynamics Modeling of Epoxy Resins using the Reactive Interface Force Field
G. M. Odegard, S. U. Patil, P. Deshpande +5
Predictive computational modeling of polymer materials is necessary for the efficient design of composite materials and the corresponding processing methods. Molecular dynamics (MD…
ReaxFF reactive force field study of polymerization of polymer matrix in carbon nanotube-composite system
Behzad Damirchi, Matthew Radue, Krishan Kanhaiya +3
Human transport to Mars and deep space explorations demand the development of new materials with extraordinary high performance-to-mass ratios. Promising candidates to fulfill thes…
Capturing Nucleation at 4D Atomic Resolution
Jihan Zhou, Yongsoo Yang, Yao Yang +12
Nucleation plays a critical role in many physical and biological phenomena ranging from crystallization, melting and evaporation to the formation of clouds and the initiation of ne…
Accurate Force Field Parameters and pH Resolved Surface Models for Hydroxyapatite to Understand Structure, Mechanics, Hydration, and Biological Interfaces
Tzu-Jen, Hendrik Heinz
Mineralization of bone and teeth involves interactions between biomolecules and hydroxyapatite. Associated complex interfaces and processes remain difficult to analyze at the 1 to…