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Modification of a new potential model used for calculation of the second virial coefficient and zero density transport properties
, Article Molecular Physics ; Volume 104, Issue 20-21 , 2006 , Pages 3269-3280 ; 00268976 (ISSN) ; Shokouhi, M ; Sharif University of Technology
2006
Abstract
A new hard-core potential model was recently used to calculate thermodynamic properties of some model fluids, including equilibrium properties, such as compressibility factor and internal energy. A Lennard-Jones (LJ) like potential has been used to modify the repulsive part of the potential. The modified potential contains five parameters, namely, R, and HS. The parameter is the tail of the attractive branch whose value changes from zero to one. In this work, we have chosen = 1 to make the potential continuous at separation r = R, where the parameter R is the well width. R lies in the range 1.2 to 2.5, and R = 1.3 was found to be the best value for all real gases studied. The parameter is...
Using molecular dynamic simulation data of calcite in a wide pressure range to calculate some of its thermodynamic properties via some universal equations of state
, Article Molecular Physics ; Volume 106, Issue 21-23 , 2008 , Pages 2545-2556 ; 00268976 (ISSN) ; Shokouhi, M ; Parsafar, G. A ; Sharif University of Technology
2008
Abstract
Molecular dynamics, MD, simulation of calcite (CaCO3) is selected to compare the p-v-T behaviour of some universal equations of state, UEOS, for the temperature range 100 K ≤ T 800 ≤ K, and pressures up to 3000 kbar. The isothermal sets of p-v-T data generated by simulation were each fitted onto some three- and two-parameter EOSs including Parsafar and Mason (PM), Linear Isotherm Regularity (LIR), Birch-Murnaghan (BM), Shanker, Vinet, Baonza and Modified generalized Lennard-Jones (MGLJ) EOSs. It is found that the MD data satisfactorily fit these UEOS with reasonable precision. Some features for a good UEOS criteria such as temperature dependencies of coefficients, pressure deviation,...
Solubility of CO2 in 1-(2-hydroxyethyl)-3-methylimidazolium ionic liquids with different anions
, Article Journal of Chemical Thermodynamics ; Volume 42, Issue 6 , June , 2010 , Pages 787-791 ; 00219614 (ISSN) ; Mehdizadeh, A ; Shokouhi, M ; Sakhaeinia, H ; Taghikhani, V ; Sharif University of Technology
2010
Abstract
The solubility of carbon dioxide in a series of 1-(2-hydroxyethyl)-3-methylimidazolium ([hemim]+) based ionic liquids (ILs) with different anions, viz. hexafluorophosphate ([PF6]-), trifluoromethanesulfonate ([OTf]-), and bis-(trifluoromethyl)sulfonylimide ([Tf2N]-) at temperatures ranging from 303.15 K to 353.15 K and pressures up to 1.3 MPa were determined. The solubility data were correlated using the Krichevsky-Kasarnovsky equation and Henry's law constants were obtained at different temperatures. Using the solubility data, the partial molar thermodynamic functions of solution such as Gibbs free energy, enthalpy, and entropy were calculated. Comparison showed that the solubility of CO2...