activity
20152021
most citedDevelopment of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene

52 citations · 146 across the 12 of their papers we have counts for

collaborators
Showing 2017Show all

7 papers · 1 filter

physics.med-ph2017

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…

cond-mat.soft2017★ 1 cited

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…

cond-mat.mtrl-sci2017★ 1 cited

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…

physics.chem-ph2017★ 1 cited

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)…

physics.atm-clus2017

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…

physics.comp-ph2017★ 52 cited

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…