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) ...

We study the properties of a hard-sphere dense gas near the hard walls of micro and nano-channels. Analytical techniques, Monte Carlo (MC) methods and molecular dynamics (MD) simulation methods have been used to characterize the influence of the characteristic parameters such as number density, reduced density, width of the system and molecular diameter, on the equilibrium properties of the gas...

Hydrogen storage capacity of Si-coated B80 fullerene was investigated based on density functional theory calculations within local density approximation and generalized gradient approximation. It is found that Si atom prefer to be attached above the center of pentagon with a binding energy of -5.78 eV. It is inferred that this binding is due to the charge transfer between the Si atom and B80 ca...

We develop a novel technique for simulation of the mechanics of micron scale solid systems Coarse Grained Molecular Dynamics CGMD It captures the important atomistic e ects without the computational cost of conventional molecular dynamics MD The CGMD equations of motion are derived directly from nite temperature MD through a statistical coarse graining procedure so they agree with MD as the mes...

Fragment molecular orbital molecular dynamics (FMO-MD) with periodic boundary conditions is performed on liquid water using the analytic energy gradient, the electrostatic potential point charge approximation, and the electrostatic dimer approximation. Compared to previous FMO-MD simulations of water that used an approximate energy gradient, inclusion of the response terms to provide a fully an...