Farkhondeh Mozaffari

• Doctor of Veterinary Medicine
• Faculty Member at Persian Gulf University

Molecular dynamics (MD) simulation was accomplished to study the thermodynamic, structural, and dynamical properties of 1-ethyl-3-methylimidazolium methylsulfate [Emim][MeSO4] ionic liquid (IL) at different temperatures and atmospheric pressure. The calculated density, thermal expansion coefficient, diffusion coefficient, and electrical conductivit...

Molecular dynamics simulation was applied to study ethanol-water mixtures with different component contents that confined between graphene surfaces. The effect of mixture component content and pore width on structural, dynamical properties and percolation of confined fluids were investigated and compared with the corresponding properties in bulk. A...

This study investigated the structure and dynamics of water near the graphene surface with different degrees of hydrophobicity or hydrophilicity, near graphene-CH3 and graphene-OH with different densities of functional groups on surface. Our results showed that density of water molecules and hydrogen bond density increased by increasing hydrophilic...

In this paper, a modified perturbed hard-sphere-chain equation of state (EOS) by Eslami [H. Eslami, Fluid Phase Equilib. 216 (2004) 21–26], is applied for modelling the thermodynamic properties of some ionic liquids (ILs). Two reliable scaling constants are used to determine two temperature-dependent parameters in the proposed EOS. The unique adjus...

The role of water in determining the structure and stability of biomacromolecules has been well studied. In this work, molecular dynamics simulations have been applied to investigate the effect of surface hydrophobicity on the structure and dynamics of water confined between graphene surfaces. In order to evaluate this effect, we apply various attr...

Molecular dynamics simulation was conducted to study the structure and dynamics of hydrogen bonds in alcohols (methanol, ethanol, and 1-propanol) confined within graphene nanopores at a constant parallel component of pressure, 101.3 kPa, and at constant temperatures, ranging from 260 to 340 K. The results indicated that, while confined alcohol mole...

We have applied the Song and Mason equation of state [Y. Song, E.A. Mason, Phys. Rev. A 42 (1990) 4743–4748] with a simple modification for alkali metals, alkaline earth metals, aluminum, bismuth, lead, copper and mercury. The present equation of state consists of four temperature dependent parameters. These parameters have been calculated as funct...

Song and Mason equation of state (EOS) with a simple modification has been extended to modelling PVT properties of ionic liquids (ILs). The considered ILs are [C1mim][MeSO4], [C1mim][CH3OC2H5SO4], [C1mim][(CH3)2PO4], [C2mim][MeSO4], [C2mim][BF4], [C2mim][SCN], [C2eim][NTf2], [C4mim][C(CN)3], [C4mim][CF3SO3], [C4mim][SCN], [C5mim][NTf2], [C8mim][NTf...

In this work, we have extended Song and Mason equation of state with a simple modification to imidazolium and phosphonium based ionic liquids. Four temperature-dependent parameters in the equation of state have been calculated as functions of reduced temperature with the use of the law of corresponding states. It is shown that the knowledge of surf...

The major objective of this work was the development of a reliable model to describe the volumetric properties of metals. In this regard, we have applied the Song and Mason equation of state (SM EOS) for alkaline earth metals, aluminium, Germanium, lead, antimony, Bismuth, chromium, manganese, rhodium, palladium, platinum and lanthanum. Three tempe...

In this work, the Song and Mason equation of state has been applied to calculate the PVT properties of refrigerants. The equation of state is based on the statistical-mechanical perturbation theory of hard convex bodies. The theory has considerable predictive power, since it permits the construction of the PVT surface from the normal boiling temper...

An analytical equation of state by Song and Mason is developed to calculate the PVT properties of mercury. The equation of state is based on the statistical-mechanical perturbation theory of hard convex bodies and can be written as a fifth-order polynomial in the density. There exists three temperature-dependent parameters in the equation of state;...

The applicability of pair potential functions to liquid alkali metals is questionable. On the one hand, some recent reports in the literature suggest the validity of two-parameter pair-wise additive Lennard-Jones (LJ) potentials for liquid alkali metals. On the other hand, there are some reports suggesting the inaccuracy of pair potential functions...

Molecular dynamics simulations are performed to study the diffusion and permeation of gases, including argon, nitrogen, methane, carbon dioxide, and propane, in polystyrene over a wide range of temperatures. A jumping mechanism is observed for the diffusion of diffusants in polymer. The calculated diffusion coefficients agree well with the experime...

A method for the simulation of fluids confined between surfaces is developed. The molecular dynamics, with coupling to an external bath, simulation method of Berendsen et al. [J. Chem. Phys. 81, 3684 (1984)] is extended for this purpose. We keep the temperature and the parallel component of pressure fixed and change the box length in the perpendicu...

A perturbed hard-sphere equation of state for liquid alkali metals has been employed to calculate the liquid density of alkali metal alloys over a wide range of temperature. Two temperature-dependent parameters appear in the equation of state, which are universal functions of the reduced temperature, i.e., two scale parameters are sufficient to cal...

An accurate Hartree–Fock dispersion individually damped (HFD-ID) potential type improved by Boyes for argon has been used as a core potential to calculate both the spherical and nonspherical contributions to the second virial coefficient of simple molecules. The auxiliary functions that occur in the perturbation terms for calculating the nonspheric...

An analytical equation of state by Song and Mason is developed to calculate the PVT properties of mercury. The equation of state is based on the statistical-mechanical perturbation theory of hard convex bodies and can be written as a fifth-order polynomial in the density. There exists three temperature-dependent parameters in the equation of state;...