We propose a computational method to simulate non-Gaussian self-diffusion in a simple liquid. The method is based on nonequilibrium molecular dynamics (NEMD).

A molecular dynamics study of atomic self-diiusion in Frank-Kasper type do-decagonal quasicrystals is presented. It is found that the quasicrystal-speciic ip mechanism for atomic diiusion, predicted by Kalugin and Katz, indeed occurs in this system. However, in order to be eeective, this mechanism needs to be catalyzed by other defects, such as half-vacancies. For this reason, it is diicult to ...

The observation of molecular clusters has been of interest for some time. Molecular clusters can show quite different dynamic and static phase behaviour from bulk systems, and, because of their limited size, are accessible to computational molecular dynamics techniques.1-3 Experimentally, molecular clusters are made using several methods, including supersonic jets, vapours, confinement of phase...

The overall aim of this study is to calculate some water properties in the single wall carbon naotubes (SWCNT) and compare them to the bulk water properties to investigate the deviation of water properties inside the SWCNT from those in the bulk. Here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (MD) ...

In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (5...

human serum albumin (hsa) is the most abundant protein in the blood plasma. drug binding to hsa is crucial to study the absorption, distribution, metabolism, efficiency and bioavailability of drug molecules. in this study, isothermal titration calorimetry and molecular dynamics simulation of hsa and its complex with indometacin (im) were performed to investigate thermodynamics parameters and th...