52 citations · 169 across the 13 of their papers we have counts for
13 papers
Effects of temperature and strain rate on mechanical behaviors of Stone-Wales defective monolayer black phosphorene
Yan Chen, Hang Xiao, Yilun Liu +1
The mechanical behaviors of monolayer black phosphorene (MBP) are explored by molecular dynamics (MD) simulations using reactive force field. It is revealed that the temperature an…
Self-assembled Nanocapsules in Water: A Molecular Mechanism Study
Hang Xiao, Xiaoyang Shi, Xi Chen
The self-assembly mechanism of one-end-open carbon nanotubes (CNTs) suspended in an aqueous solution was studied by molecular dynamics simulations. It was shown that two one-end-op…
Mechanical analysis of pimple growth and pain level characterization
Xiangbiao Liao, Xiaobin Deng, LiangLiang Zhu +4
Pimple is one of the most common skin diseases for humans. The mechanical modeling of pimple growth is very limited. A finite element model is developed to quantify the deformation…
Unconventional Localization Prior to Wrinkles and Controllable Surface Patterns of Film Substrate Bilayers Through Patterned Defects in Substrate
Xiangbiao Liao, Liangliang Zhu, Hang Xiao +4
A novel bilayer is introduced, consisting of a stiff film adhered to a soft substrate with patterned holes beneath the film and substrate interface. To uncover the transition of su…
Predicting a Two-dimensional P2S3 Monolayer: A Global Minimum Structure
Hang Xiao, Xiaoyang Shi, Feng Hao +3
Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stabl…
Humidity Effect on Diffusion and Structure of a Moisture-Swing CO2 Sorbent
Xiaoyang Shi, Hang Xiao, Xi Chen +2
Ion hydrations are ubiquitous in natural and fundamental processes. A quantitative analysis of a novel CO2 sorbent driven by ion hydrations was presented by molecular dynamics (MD)…
The catalytic effect of water in basic hydrolysis of CO in hydrated clusters
Hang Xiao, Xiaoyang Shi, Yayun Zhang +4
The hydration of ions in nanoscale hydrated clusters is ubiquitous and essential in many physical and chemical processes. Here we show that the hydrolysis reaction is strongly affe…
Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene
Hang Xiao, Xiaoyang Shi, Feng Hao +3
ReaxFF provides a method to model reactive chemical systems in large-scale molecular dynamics simulations. Here, we developed ReaxFF parameters for phosphorus and hydrogen to give…
A Carbon Dioxide Absorption System Driven by Water Quantity
Xiaoyang Shi, Hang Xiao, Xi Chen +1
A novel system containing nanoporous materials and carbonate ions is proposed, which is capable to capture CO2 from ambient air simply by controlling the amount of water (humidity)…
Prediction of a Two-dimensional Sulfur Nitride (S3N2) Solid for Nanoscale Optoelectronic Applications
Hang Xiao, Xiaoyang Shi, Feng Hao +3
Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D mater…
Prediction of a Two-dimensional Phosphorus Nitride Monolayer
Hang Xiao, Feng Hao, Xiangbiao Liao +3
Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles d…
Effects of intrinsic strain on the structural stability and mechanical properties of phosphorene nanotubes
Xiangbiao Liao, Feng Hao, Hang Xiao +1
Using molecular dynamics (MD) simulations, we explore the structural stability and mechanical integrity of phosphorene nanotubes (PNTs), where the intrinsic strain in the tubular P…
Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study
Feng Hao, Xiangbiao Liao, Hang Xiao +1
The effects of size, strain, and vacancies on thermal properties of armchair black phosphorus nanotubes are investigated based on qualitative analysis from molecular dynamics simul…