• 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)
    • 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 ...
    • 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 ...