Quantum molecular dynamics simulations of the thermophysical properties of shocked liquid ammonia for pressures up to 1.3 TPa.

Compressed Liquid Densities for Binary Mixtures at Temperatures from 280- 440K at Pressures up to 200 MPa

A method for predicting liquid densities of binary mixtures from heat of vaporization and liquid densityat boiling point temperature (ΔHvap and n b ρ ) as scaling constants, is presented. B2(T) follows a promisingcorresponding-states principle. Calculation of α(T) and b(T), the two other temperature-dependentconstants of the equation of state, are made possible by scaling. As a result ΔHvap and...

Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation

In this paper, isomorph invariance of liquid methane is investigated by means of constant-NVT molecular dynamics simulations. According to the data extracted from simulations, equilibrium fluctuations show strong correlation between potential energy U and virial W. We also generated isomorph state points and investigated invariance of certain thermodynamic, structural, and dynamical properties....

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Investigation into the Effects of Nanoparticle Size and Channel Depth on the Thermophysical Properties of Water Nanofluids in the Nanochannel Using Molecular Dynamics Simulation

In this research, an in-house code which uses the molecular dynamics method to study the flow of different nanofluids in the copper nanochannel and computes the thermo-physicals properties has been developed. The flow of nanofluids has been studied from hydro-thermally viewpoint and temperature jump at the wall has been applied. Parametric study to consider the effect of different parametric su...

A molecular dynamics simulation of water transport through C and SiC nanotubes: Application for desalination

In this work the conduction of ion-water solution through two discrete bundles of armchair carbon and silicon carbide nanotubes, as useful membranes for water desalination, is studied. In order that studies on different types of nanotubes be comparable, the chiral vectors of C and Si-C nanotubes are selected as (7,7) and (5,5), respectively, so that    a similar volume of fluid is investigated ...