Massively-parallel classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) model and single-particle model of Molinero <i>et al.</i> applied to simulation of methane hydrates, using systems consisting of...

Classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) and TIP4P water models applied to simulation of methane hydrates, and also of liquid water, on a variety of specialised hardware platforms,...

In this review, the intriguing, anomalous behaviour of hydrate thermal conductivity will be described, and progress in performing experimental measurements will be described briefly. However particular attention shall be devoted to recent advances in the development of detailed theoretical...

Using modified analytic embedded atom method and molecular dynamics (MDs) simulation, the self-diffusion dynamics behaviors of Pd adatom on perfect Pd(110) and reconstruction Pd(110)-(1 × 2) surfaces have been studied. Our simulations show the diffusion of Pd adatom is 1D motion along the...

We used the molecular dynamics simulation based on the Stillinger–Weber (SW) interatomic potential to calculate the high-index surface energies of surfaces containing any of the stereographic surfaces of silicon at zero temperature. An empirical formula based on the structural unit model was...

Adhesion forces of Dipalmitoylphosphatidylcholine (DPPC) membrane in the gel phase are investigated by molecular dynamics (MD) simulation. In the simulations, individual DPPC molecules are pulled out of DPPC membranes with different rates and we get the maximum adhesion forces of DPPC membrane....