25 Result(s)
within
Elaheh K. Goharshadi
English
-
Article
Natural gas storage on silicon, carbon, and silicon carbide nanotubes: a combined quantum mechanics and grand canonical Monte Carlo simulation study
Grand canonical Monte Carlo (GCMC) simulation combined with ab initio quantum mechanics calculations were employed to study methane storage in homogeneous armchair open-ended single-walled silicon nanotubes (S...
-
Article
Facile and green synthesis of ZnO nanostructures in a room-temperature ionic liquid 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
Pure hexagonal phase of ZnO nanoparticles have been successfully synthesized via microwave assisted decomposition of zinc acetate precursor in a green solvent, the ionic liquid, 1-hexyl-3-methylimidazolium bis...
-
Article
Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation
A new pair potential energy function of neon has been determined via the inversion of reduced viscosity collision integrals at zero pressure and fitted to obtain an analytical potential form. The pair potentia...
-
Article
Prediction of Thermodynamic Properties of Liquid Air
In this work, a simple equation of state (EoS) has been used to predict some thermodynamic properties of air as a pseudo-pure fluid; as a ternary mixture of nitrogen, oxygen, and argon; and as a binary mixture...
-
Article
Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study
We have performed the molecular dynamics simulation to obtain energy, pressure, and self-diffusion coefficient of helium at different temperatures and densities using Lennard–Jones (LJ), Hartree–Fock dispersio...
