Hossein Eslami

Hossein Eslami
Persian Gulf University | PGU · Department of Chemistry

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77
Publications
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Publications

Publications (77)
Article
A realistic model of triblock Janus particles, in which a cross-linked polystyrene sphere capped at the poles with hydrophobic n-hexyl groups and in the equatorial region with charges, is used to study the phase equilibrium boundaries for stabilities of quasi-two-dimensional liquid, Kagome, and hexagonal phases. The pole patches provide interpartic...
Article
Various dynamical modes, conformations of different parts of the chain, and local packing characteristics are analyzed in detail for PMMA stereo-isomers.
Article
Detailed atomistic molecular dynamics simulations are done on the polystyrene oligomers nanoconfined between parallel graphene surfaces at high (400 K) and low temperatures (300 K) and at 101 kPa using a new method, to quantify the surface effect and the temperature influence on a number of structural and dynamical properties of nanoconfined oligom...
Article
A metadynamics scheme is presented in which the free energy surface is filled with progressively adding adaptive biasing potentials, obtained from the accumulated probability distribution of the collective variables. Instead of adding Gaussians with assigned height and width in conventional metadynamics method, here we add a more realistic adaptive...
Article
Molecular dynamics simulations are performed on ionic liquid (IL) 1-n-butyl-3-methylimidazolium methylsulfate. The calculated densities, diffusion coefficients, and electrical conductivities are in a very good agreement with experiment. While the Nernst-Einstein equation largely overestimates the electrical conductivities compared to experiment, it...
Article
While global order parameters have widely been used, as reaction coordinates, in nucleation and crystallization studies, their use in nucleation studies is claimed to have a serious drawback. In this work, a local order parameter is introduced, as a local reaction coordinate, to drive the simulation from the liquid to solid phase and vice versa. Th...
Article
Full-text available
Dissipative particle dynamics simulations are performed on wet polymer nanocomposite blends under the discrete imposed velocity profile and no-slip boundary conditions. To be able to study the chain length dependency of the rheological properties, a number of blends of mono-disperse polymer chains of lengths varying from 10 to 100 repeat units and...
Article
In this article, application of molecular simulation methods for studying molecular pictures of nanoconfined polymers is reviewed and discussed. The simulation methods, covering a range from atomistic to systematically parameterised coarse-grained models, employed in the literature to study nanoconfined polymers are reviewed and their results are c...
Article
Atomistic molecular dynamics simulations are performed on oligomeric polyamide-6,6 chains, composed of 10 chemical repeat units, at a carbon nanotube (CNT) interface. The effect of surface curvature on the structure and dynamics of polymer is studied by simulating systems containing CNTs of various diameters. It is shown that polymer at the CNT int...
Article
Full-text available
A new molecular dynamics simulation technique for simulating fluids in confinement [H. Eslami, F. Mozaffari, J. Moghadasi, F. Müller-Plathe, J. Chem. Phys. 129 (2008) 194702] is employed to simulate the diffusion coefficient of nanoconfined Lennard-Jones fluid. The diffusing fluid is liquid Ar and the confining surfaces are solid Ar fcc (100) surfa...
Article
Molecular dynamics simulations are done to study the structure and dynamics of hydrogen bonds (HBs) in water, nanoconfined between parallel graphene surfaces, at a constant parallel component of pressure, 101.3 kPa, and at constant temperatures, ranging from 300 to 390 K. The results indicate that layering of water molecules beside the surfaces str...
Article
Large scale atomistic molecular dynamics simulation for a nanoparticle in oligomeric poly(methyl methacrylate), composed of 20 repeating units, for a long time, up to 100 ns, are performed. Simulations are done for systems up to 87500 atoms, each containing a single bare or surface-grafted nanoparticle of various diameters and grafting densities. T...
Article
Molecular dynamics simulations are performed to determine the solubility and diffusion coefficient of carbon dioxide and nitrogen in poly(methyl methacrylate) (PMMA). The solubilities of CO2 in the polymer are calculated employing our grand canonical ensemble simulation method, fixing the target excess chemical potential of CO2 in the polymer and v...
Article
Full-text available
Our previously reported modified perturbed hard-sphere-chain equation of state for pure fluids has been extended to mixtures and applied for the prediction of PVTx properties of refrigerant mixtures. Generally, two temperature-dependent parameters; an effective van der Waals covolume and a parameter for the strength of the attractive forces between...
Article
Full-text available
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;...
Article
A coarse-grained (CG) model for the simulation of nanoconfined water between graphene surfaces is developed. For this purpose, mixed-grained simulations are done, in which the two-site water model of Riniker and van Gunsteren [S. Riniker, W. F. van Gunsteren, J. Chem. Phys. 2011, 134, 084110] is simulated between atomistically resolved graphene sur...
Article
Coarse-grained molecular dynamics simulations have been performed to study a nanometric polyamide-6,6 film containing long chains (100 chemical repeat units), in contact with a graphene surface and with vacuum, in a huge simulation box (the distance between the interfaces ≈ 36 nm) for a long time (70 ns). Compared with atomistic simulations, with l...
Article
Full-text available
There are many simulations in the literature to study the behavior of nanoconfined fluids between solid surfaces. Among them, a class of methods focuses on tuning the pore width in such a way that the fluid in confinement has the same tangential component of pressure as the bulk fluid. The main idea behind these methods is based on the ansatz that...
Article
While polymers are known as thermal insulators, recent studies show that stretched single chains of polymers have a very high thermal conductivity. In this work, our new simulation scheme for simulation of heat flow in nanoconfined fluids [H. Eslami, L. Mohammadzadeh, and N. Mehdipour, J. Chem. Phys. 135, 064703 (2011)] is employed to study the eff...
Article
Our recently developed molecular dynamics simulation method for simulating fluids confined in nanometric pores [Eslami et al. J. Chem. Phys.2008, 129, 194702] is employed to simulate nanoconfined polyamide-6,6+water in contact with graphene monolayers. In this work, a number of dry and wet polymer samples, containing 3 and 6 wt % water at 350 K, co...
Article
Full-text available
A new molecular dynamics simulation method, with coupling to external baths, is used to perform equilibrium simulations on polyamide-6,6 trimers nanoconfined between graphene surfaces, in equilibrium with the bulk polymer. The method is coupled with the reverse nonequilibrium molecular dynamics simulation technique to exchange heat in the direction...
Article
Full-text available
In this work, a corresponding-states correlation is presented for prediction of crude oil density in an undersaturated state. The correlation is the extension of corresponding-states liquid densities correlation. The modified corresponding states liquid densities method for predicting saturated liquid densities was coupled with the Tait equation to...
Article
Coarse-grained (CG) computer simulation models of polyamide-6,6 (PA-6,6) and graphene have been developed to simulate long chains of polymer confined between surfaces. Here, groups of atoms are mapped onto a smaller number of beads, allowing simulation of nanoconfined polymers over the length scales and time scales much longer than what is achievab...
Article
Grand canonical ensemble molecular dynamics simulation is employed to calculate the solubility of water in polyamide-6,6. It is shown that performing two separate simulations, one in the polymeric phase and one in the gaseous phase, is sufficient to find the phase coexistence point. In this method, the chemical potential of water in the polymer pha...
Article
A method for performing molecular dynamics simulation in the grand canonical ensemble 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. Here the physical system of interest consists of real indistinguishable particles plus on...
Chapter
In this chapter the process of solvation in polymers is discussed. In the first few sections the statistical mechanics of solvation, Flory’s theory of polymer solutions, and its comparison with classical solution methods for interpretation of experimental data are discussed. Sorption of gases in polymers and the methods of calculation of chemical p...
Article
Full-text available
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...
Article
Our new simulation scheme in isosurface-isothermal-isobaric ensemble [Eslami, H.; Mozaffari, F.; Moghadasi, J.; Müller-Plathe, F. J. Chem. Phys. 2008, 129, 194702], developed to simulate confined fluids in equilibrium with bulk, is applied to simulate polyamide-6,6 oligomers confined between graphite surfaces. The reverse nonequilibrium molecular d...
Article
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...
Article
In this work, our previous simulation method on the calculation of solubility of nonpolar solutes in nonpolar polymers [H. Eslami and F. Müller-Plathe, Macromolecules 40, 6413 (2007)] has been extended to the case of solubility calculation for water, as a polar penetrant, in poly(ethylene terephthalate), as a polar polymer. The chemical potentials...
Article
An accurate force-field has been parametrized for PET and is employed to simulate a long chain, consisting of 120 repeat units, over a wide temperature and pressure range, for long time scales. The force field has been validated against the experimental results for the pressure−volume−temperature properties, the characteristic ratio, the dipolar ra...
Article
A molecular dynamics simulation method with coupling to an external bath is used to simulate polyamide-6,6 trimers confined between graphite surfaces. In this simulation method, the temperature and the parallel component of pressure are kept fixed, and the distance between the confining graphite surfaces is changed to achieve equilibrium. The simul...
Article
A new molecular dynamics simulation technique in the grand canonical ensemble [H. Eslami, F. Müller-Plathe, J. Comput. Chem. 28 (2007) 1763], has been employed to calculate the chemical potentials in the coexisting liquid and vapor phases of pure water, methanol, and acetonitrile. Calculating the chemical potentials in the liquid phase, a new metho...
Article
Full-text available
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...
Article
A perturbed hard-sphere equation of state, employing a basic frame proposed by Eslami [H. Eslami, J. Nucl. Mater. 336 (2005) 135–139] has been developed for alkali metals. Following the approach introduced by Ihm et al. [G. Ihm, Y. Song, E.A. Mason, J. Chem. Phys. 94 (1991) 3839–3848], the temperature dependence of the parameters a and b has been f...
Article
A refined flexible all-atom model for a room temperature ionic liquid, 1-n-butyl 3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf2N]), is reported here. Extensive molecular dynamics simulations were performed to check the validity of this model. We found that the thermodynamic and dynamic properties such as density, isobaric expansi...
Article
A computational method for the calculation of the solubility of gases, including argon, hydrogen, nitrogen, carbon dioxide, methane, and propane, in polystyrene over a wide range of temperatures and pressures is described. The excess chemical potentials and the partial molar volumes of gases in polystyrene were calculated using Widom's test-particl...
Article
An extended system Hamiltonian is proposed to perform molecular dynamics (MD) simulation in the grand canonical ensemble. The Hamiltonian is similar to the one proposed by Lynch and Pettitt (Lynch and Pettitt, J Chem Phys 1997, 107, 8594), which consists of the kinetic and potential energies for real and fractional particles as well as the kinetic...
Article
Full-text available
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...
Article
A modified perturbed hard-sphere equation of state has been applied to calculate the liquid density of alkali metal alloys. Two scaling parameters ε and σ are sufficient to calculate the temperature-dependent parameters of equation of state a(T) and b(T) that are universal functions of the reduced temperature. Calculations cover a broad range of te...
Article
We have extended our previous work on the equation of state for refrigerants to their mixtures successfully. The temperature-dependent parameters of the equation of state have been calculated using our previous corresponding-states correlation based on the normal boiling point temperature and the liquid density at the normal boiling point. We have...
Article
Our previously reported modified perturbed hard-sphere-chain equation of state has been employed to calculate the PVT properties of pure halogenated organic compounds. Knowing the critical constants of fluids as well as one adjustable substance-dependent parameter as input data is sufficient for this purpose. We have tested the proposed equation of...
Article
A corresponding-states correlation for the prediction of the liquid density of alkali metals has been employed to calculate the liquid density of a wide variety of liquid metals including alkaline earth metals, gallium, indium, thallium, tin, lead, antimony, bismuth, and a number of transition metals. The correlation requires the values of the melt...
Article
A perturbed hard-sphere-chain equation of state has been applied to calculate the liquid density of molten metals. 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 calculate the temperature-dependent parameters. Generally, the...
Article
A perturbed hard-sphere equation of state developed previously for liquid alkali metals has been employed to calculate the liquid density of refractory metals over a wide range of temperatures and pressures. Two temperature-dependent parameters appear in the equation of state, which are universal functions of the reduced temperature, i.e., two scal...
Article
Our previous corresponding-states correlation for the prediction of the compressed liquid density of pure substances has been extended to mixtures. The correlation requires the values of critical constants, acentric factor, freezing temperature, liquid density at the freezing point, and an adjustable parameter to determine the saturated liquid dens...
Article
The liquid density of halogenated hydrocarbons has been calculated using an analytical equation of state. The temperature-dependent parameters of the equation of state have been calculated using our previous corresponding-states correlation based on the normal boiling point constants. In this work, it is shown that the equation of state for halogen...
Article
A statistical-mechanical analytical equation of state has been employed successfully to molten alkaline earth metals. The temperature-dependent parameters of the equation of state have been calculated using our previously reported corresponding-states correlation based on the normal boiling point parameters as the scaling constants. It is shown tha...
Article
In this work, an analytical equation of state based on statistical mechanical perturbation theory, which was initially developed for normal fluids and can be applied to predict the P–V–T data for saturated liquid alkaline earth metals, is presented. The equation of state is that of Ihm, Song, and Mason, and the temperature-dependent parameters of t...
Article
A modified perturbed hard-sphere-chain equation of state has been employed to calculate the PVT properties of fluids. Generally, two temperature-dependent parameters; an effective van der Waals covolume and the strength of the attractive forces between two nonbonded segments, and a third parameter representing the number of chains per molecule appe...
Article
A general equation of state proposed by Parsafar and coworkers for compressed fluids is developed to compressed liquid alkali metals. According to the resulting equation of state p/ρ2 is a linear function of ρ, where p is the pressure and ρ is the molar density. The slope and intercept of the linear equation are linearly temperature-dependent, i.e....
Article
Applying the previous correlation for the saturated liquid density of metals, we have developed a corresponding-states correlation for the prediction of their compressed liquid densities. The correlation needs the values of the melting and boiling point parameters of metals plus an adjustable parameter, used to predict the saturated liquid densitie...
Article
A corresponding-states correlation, originally developed by Iglesias-Silave and Hall for the prediction of the saturated liquid densities, has been extended successfully to the compressed state. The Tait equation has been employed for this purpose and its parameters have been correlated to permit accurate prediction of the liquid densities of compr...
Article
Full-text available
This work is the continuation of the previous ones on the calculation of the second virial coefficient of nonspherical molecules using an accurate Hartree–Fock dispersion individually damped (HFD-ID) potential type as a core potential. The contributions of different terms including electrostatic, induction, and dispersion interactions to the second...
Article
An analytical equation of state, originally derived for normal fluids, is applied to predict the liquid density of saturated molten alkaline earth metals. Three temperature-dependent parameters of the equation of state are calculated as functions of reduced temperature with the use of the law of corresponding states. The results show that the satur...
Article
The transport properties of noble gases and of some other simple fluids including N2, O2, F2, CO, CO2, CH4, CF2Cl2, C2H6, C3H8 and SF6 have been calculated by the modified Enskog theory. The density dependence of the radial distribution function has been evaluated using an analytical equation of state based on the statistical–mechanical perturbatio...
Article
A corresponding-states correlation for the prediction of the orthobaric liquid density of molten metals has been developed. The correlation is the extension of the recently developed correlation by Iglesias-Silva and Hall, which needs the values of the critical and triple point constants as well as an adjustable parameter. The critical constants ar...
Article
An analytical equation of state based on the statistical-mechanical perturbation theory has been applied to calculate the liquid density and the vapour-pressure curve for long-chain n-alkane systems from C-9 up to C-20. The equation of state consists of three temperature-dependent parameters: the second virial coefficient, a constant for scaling th...
Article
Our previous corresponding-states correlation for the second virial coefficient of nonpolar fluids, based on the normal boiling point parameters, has been employed to predict the equation of state of nonpolar fluid mixtures. The analytical equation of state is that of Ihm, Song, and Mason, which requires three temperature-dependent parameters, i.e....
Article
Experimental liquid densities and compressibility factors of natural gas and liquefied natural gas mixtures were reproduced using an analytical equation of state, based on the statistical-mechanical perturbation theory of Weeks, Chandler and Andersen. The temperature-dependent parameters of the equation of state were calculated using our previous c...
Article
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...
Article
In our previous paper we applied the Song and Mason equation of states to four quantum systems including 4He, Ne, H2, and CH4. Here, we have predicted the equation of state for the mixtures of aforementioned systems. The best intermolecular pair potentials were taken to evaluate the second virial coefficients. First and second quantum corrections o...
Article
This work extends previous work on the application of the Ihm, Song, and Mason equation of state for compressed liquid alkali metals. The equation of state is based on statistical-mechanical perturbation theory with the perturbation scheme of Weeks, Chandler, and Andersen. As in the previous work, the surface tension and the liquid density at the n...
Article
A statistical-mechanical analytical equation of state, which is shown to satisfy normal fluids as well as the liquid metals, is employed to predict the liquid density of compressed alkali metals. The second virial coefficients have been calculated from a previous corresponding-states correlation for normal fluids, which is also valid for alkali vap...
Article
The dimensionless coordinates, T * = (Tb - T)Tm/(Tb - Tm)T and σ* = σTm/σmT, where σm is the surface tension at the normal melting temperature, Tm, and Tb is the normal boiling temperature, have been used to construct a corresponding-states correlation for the prediction of the surface tension of molten salts. Here, the melting temperature is used...
Article
A new corresponding states correlation for the second virial coefficient of nonpolar fluids in terms of the boiling point constants is presented. The scaling constants are the normal boiling point temperature, T bp, which is used to form a dimensionless temperature and the liquid density at the normal boiling point, bp, which is used to form a dim...
Article
An analytical equation of state (EOS) proposed by Song and Mason was applied to four quantumsystems including 4He, Ne, H2, and CH4. The best intermolecular pair potentials were taken toevaluate the second virial coefficients. For CH4 and Ne, the first quantum correction, and for 4Heand H2, up to the second quantum correction were performed on the c...
Article
Liquid density of long-chain n-alkane systems from C9 up to C20 have been calculated using an analytical equation of state based on the statistical–mechanical perturbation theory. The equation of state consists of three temperature-dependent parameters: the second virial coefficient, a constant for scaling the softness of repulsive forces, and an e...
Article
In this work, we apply an equation of state based on statistical–mechanical perturbation theory to liquid refrigerants and their mixtures. Three temperature-dependent parameters are needed to use the equation of state: the second virial coefficient, B 2(T), an effective van der Waals covolume, b(T), and a scaling factor, (T). The second virial coef...
Article
An analytical equation of state is applied to calculate the compressed and saturation thermodynamic properties of fluorine. The equation of state is that of Song and Mason. It is based on a statistical–mechanical perturbation theory of hard convex bodies and is a fifth-order polynomial in the density. There exist three temperature-dependent paramet...
Article
Calculated results of the liquid density of binary molten alloys of Na–K and K–Cs over the whole range of concentrations and that of a ternary molten eutectic of Na–K–Cs from the freezing point up to several hundred degrees above the boiling point are presented. The calculations were performed with the analytical equation of state proposed by Ihm,...
Article
Results on the density of binary and ternary alkali metal alloys of Cs–K, Na–K, Na–K–Cs, at temperatures from the freezing point up to several hundred degrees above the boiling point are presented. The theoretical equation of state is that of Ihm, Song, and Mason. The second virial coefficients, B(T), are calculated by using the corresponding state...
Article
The theory gives formulas for calculating the three temperature-dependent parameters of the equation of state from the intermolecular potential. But the second virial coefficient also serves to predict the entire equation of state in terms of two scaling parameters and, hence, a number of other thermodynamic properties including the Joule-Thomson i...

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