• Grain-size Controlled Mechanical Properties of Polycrystalline Monolayer MoS2 

      Wu, Jianyang; Cao, Pinqiang; Zhang, Zhisen; Ning, Fulong; Zheng, Songsheng; He, Jianying; Zhang, Zhiliang (Journal article, 2018)
      Pristine monocrystalline molybdenum disulphide (MoS2) possesses high mechanical strength comparable to that of stainless steel. Large-area chemical-vapor-deposited monolayer MoS2 tends to be polycrystalline with intrinsic ...
    • HTR: An ultra-high speed algorithm for cage recognition of clathrate hydrates 

      Liu, Yisi; Xu, Ke; Xu, Yihua; Liu, Jinjie; Wu, Jianyang; Zhang, Zhisen (Peer reviewed; Journal article, 2022)
      Clathrate hydrates find diverse significant applications including but not limited to future energy resources, gas storage and transport, gas separation, water desalination, and refrigeration. Studies on the nucleation, ...
    • Hydrogen diffusion in C 1 ′ phase clathrate hydrate 

      Song, Zixuan; Zhou, Ziyue; Lin, Yanwen; Shi, Qiao; Hao, Yongchao; Fu, Yuequn; Zhang, Zhisen; Wu, Jianyang (Peer reviewed; Journal article, 2023)
    • Mechanical properties of bi- and poly-crystalline ice 

      Cao, Pinqiang; Wu, Jianyang; Zhang, Zhisen; Fang, Bin; Peng, Li; Li, Tianshu; Vlugt, Thijs J.H.; Ning, Fulong (Journal article; Peer reviewed, 2018)
      A sound knowledge of fundamental mechanical properties of water ice is of crucial importance to address a wide range of applications in earth science, engineering, as well as ice sculpture and winter sports, such as ice ...
    • Morphology-Controlled Tensile Mechanical Characteristics in Graphene Allotropes 

      sui, chao; zhao, yushun; Zhang, Zhisen; He, Jianying; Zhang, Zhiliang; He, Xiaodong; Wang, Chao; Wu, Jianyang (Journal article; Peer reviewed, 2017)
      A number of graphene allotropes constructed by sp3, sp2, and sp hybrid orbitals have recently been proposed to provide the broad potential for practical applications. Here, using molecular dynamics simulation, the structural ...
    • Nature-inspired Entwined Coiled Carbon Mechanical Metamaterials: Molecular Dynamics Simulations 

      Wu, Jianyang; shi, qiao; Zhang, Zhisen; Wu, Hong-Hui; Wang, Chao; Ning, Fulong; Xiao, Senbo; He, Jianying; Zhang, Zhiliang (Journal article, 2018)
      Entwining-induced robust natural biosystems show superior mechanical performances over the counterpart. However, the role played by topological entwinement on the mechanical properties of artificial nanohelixes remains ...
    • Predicting mechanical properties of CO2 hydrates: machine learning insights from molecular dynamics simulations 

      Zhang, Yu; Song, Zixuan; Lin, Yanwen; Shi, Qiao; Hao, Yongchao; Fu, Yuequn; Wu, Jianyang; Zhang, Zhisen (Peer reviewed; Journal article, 2023)
      Understanding the mechanical properties of CO2 hydrate is crucial for its diverse sustainable applications such as CO2 geostorage and natural gas hydrate mining. In this work, classic molecular dynamics (MD) simulations ...
    • Thermal conductivity of fivefold twinned silicon-germanium heteronanowires 

      Zhou, Ziyue; Zeng, Jincheng; Song, Zixuan; Lin, Yanwen; Shi, Qiao; Hao, Yongchao; Fu, Yuequn; Zhang, Zhisen; Wu, Jianyang (Peer reviewed; Journal article, 2023)
      The thermal transport properties of five-fold twinned (5FT) germanium–silicon (Ge–Si) heteronanowires (h-NWs) with varying cross-sectional areas, germanium (Ge) domain ratios and heterostructural patterns are investigated ...
    • Thermally induced hex-graphene transitions in 2D carbon crystals 

      Fu, Ran; Xu, Yihua; Liu, Yisi; Lin, Yanwen; Xu, Ke; Chang, Yuanhao; Fu, Yuequn; Zhang, Zhisen; Wu, Jianyang (Peer reviewed; Journal article, 2022)
      Resourceful beyond-graphene two-dimensional (2D) carbon crystals have been proposed/synthesized; however, the fundamental knowledge of their melting thermodynamics remains lacking. Here, the structural and thermodynamic ...
    • Topology and polarity of dislocation cores dictate the strength of monolayer MoS2 

      Wu, Jianyang; Zhang, Zhisen; He, Jianying; Ariza, Pilar; Ortiz, Michael; Zhang, Zhiliang (Journal article; Peer reviewed, 2019)
      In contrast to homoelemental graphene showing common dislocation dipole with pentagon-heptagon (5|7) core, heteroelemental MoS2 is observed to contain diverse dislocation cores that tune the chemical and physical properties. ...
    • Unconventional growth of methane hydrates: A molecular dynamics and machine learning study 

      Shi, Qiao; Lin, Yanwen; Hao, Yongchao; Song, Zixuan; Zhou, Ziyue; Fu, Yuequn; Zhang, Zhisen; Wu, Jianyang (Peer reviewed; Journal article, 2023)
      Natural gas hydrate reservoirs in natural settings subjected to external driving forces are deformed and locally dissociated, while they reform due to endothermic dissociation reaction. Here we report a molecular dynamics ...