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William R Smith - One of the best experts on this subject based on the ideXlab platform.
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Computer simulation studies of a square-Well Fluid in a slit pore. Spreading pressure and vapor–liquid phase equilibria using the virtual-parameter-variation method
The Journal of Chemical Physics, 2000Co-Authors: Horst L. Vörtler, William R SmithAbstract:We study model square-Well Fluids with Well-width parameter λ=1.5 confined to hard planar slits. We derive a general computer simulation method for numerically calculating an arbitrary first derivative of the canonical ensemble partition function with respect to a simulation parameter, which we call the virtual-parameter-variation method. Two special cases of this approach are the Widom test-particle insertion method for calculating the excess chemical potential, and a method for calculating the pressure due to Eppenga and Frenkel [Mol. Phys. 52, 52, 1303 (1984)]. We use this approach to calculate the volume derivative parallel to the slit walls of the Helmholtz free energy in an (N,V,T) Monte Carlo simulation, and show that this spreading pressure is numerically consistent with the thermodynamic pressure obtained by integration of the Gibbs–Duhem equation using the simulated chemical potentials of the confined Fluid as a function of density. We obtain new simulation results for the spreading pressure and...
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computer simulation studies of a square Well Fluid in a slit pore spreading pressure and vapor liquid phase equilibria using the virtual parameter variation method
Journal of Chemical Physics, 2000Co-Authors: Horst L. Vörtler, William R SmithAbstract:We study model square-Well Fluids with Well-width parameter λ=1.5 confined to hard planar slits. We derive a general computer simulation method for numerically calculating an arbitrary first derivative of the canonical ensemble partition function with respect to a simulation parameter, which we call the virtual-parameter-variation method. Two special cases of this approach are the Widom test-particle insertion method for calculating the excess chemical potential, and a method for calculating the pressure due to Eppenga and Frenkel [Mol. Phys. 52, 52, 1303 (1984)]. We use this approach to calculate the volume derivative parallel to the slit walls of the Helmholtz free energy in an (N,V,T) Monte Carlo simulation, and show that this spreading pressure is numerically consistent with the thermodynamic pressure obtained by integration of the Gibbs–Duhem equation using the simulated chemical potentials of the confined Fluid as a function of density. We obtain new simulation results for the spreading pressure and...
Horst L. Vörtler - One of the best experts on this subject based on the ideXlab platform.
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Computer simulation studies of a square-Well Fluid in a slit pore. Spreading pressure and vapor–liquid phase equilibria using the virtual-parameter-variation method
The Journal of Chemical Physics, 2000Co-Authors: Horst L. Vörtler, William R SmithAbstract:We study model square-Well Fluids with Well-width parameter λ=1.5 confined to hard planar slits. We derive a general computer simulation method for numerically calculating an arbitrary first derivative of the canonical ensemble partition function with respect to a simulation parameter, which we call the virtual-parameter-variation method. Two special cases of this approach are the Widom test-particle insertion method for calculating the excess chemical potential, and a method for calculating the pressure due to Eppenga and Frenkel [Mol. Phys. 52, 52, 1303 (1984)]. We use this approach to calculate the volume derivative parallel to the slit walls of the Helmholtz free energy in an (N,V,T) Monte Carlo simulation, and show that this spreading pressure is numerically consistent with the thermodynamic pressure obtained by integration of the Gibbs–Duhem equation using the simulated chemical potentials of the confined Fluid as a function of density. We obtain new simulation results for the spreading pressure and...
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computer simulation studies of a square Well Fluid in a slit pore spreading pressure and vapor liquid phase equilibria using the virtual parameter variation method
Journal of Chemical Physics, 2000Co-Authors: Horst L. Vörtler, William R SmithAbstract:We study model square-Well Fluids with Well-width parameter λ=1.5 confined to hard planar slits. We derive a general computer simulation method for numerically calculating an arbitrary first derivative of the canonical ensemble partition function with respect to a simulation parameter, which we call the virtual-parameter-variation method. Two special cases of this approach are the Widom test-particle insertion method for calculating the excess chemical potential, and a method for calculating the pressure due to Eppenga and Frenkel [Mol. Phys. 52, 52, 1303 (1984)]. We use this approach to calculate the volume derivative parallel to the slit walls of the Helmholtz free energy in an (N,V,T) Monte Carlo simulation, and show that this spreading pressure is numerically consistent with the thermodynamic pressure obtained by integration of the Gibbs–Duhem equation using the simulated chemical potentials of the confined Fluid as a function of density. We obtain new simulation results for the spreading pressure and...
K.n. Khanna - One of the best experts on this subject based on the ideXlab platform.
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Transport coefficients for two- and three-body forces for a square-Well Fluid
Fluid Phase Equilibria, 2009Co-Authors: Rajat Srivastava, K.n. KhannaAbstract:Abstract Shear viscosity ηshear and diffusion coefficient D for a classical Fluid are investigated for two- and three-body intermolecular forces for a square-Well Fluid based on the time correlation function described by Smoluchowski equations. Square-Well Fluid has two important parameters Well-width and Well-depth. We have investigated the influence of two- and three-body intermolecular forces on shear viscosity and diffusion coefficient on Well-width and Well-depth of square-Well Fluid.
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Thermal conductivity of square-Well Fluids
Acta Physica Polonica A, 2009Co-Authors: Rajat Srivastava, K.n. KhannaAbstract:The thermal conductivity of a system consisting of square-Well particles has been determined by the extension of the Enskog formula of the hard-sphere model to square-Well Fluid. The approach is the same as applied for the diffusion coefficients and shear viscosity of square-Well Fluid. The addition of an attractive part in the hard-sphere potential such as square-Well potential remains insensitive to influence the thermal conductivity. The results obtained are in a good agreement with the molecular dynamics results.
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Transport coefficients of square-Well Fluids
Fluid Phase Equilibria, 2008Co-Authors: D.k. Dwivedee, Rajat Srivastava, K.n. KhannaAbstract:Abstract We analyze the analytical form of the velocity time correlation function of a hard sphere system obtained by employing generalized Langevin equation for a square-Well Fluid. The self-diffusion coefficient and shear viscosity have been calculated using this analytical form of velocity tcf for a square-Well Fluid. The addition of an attractive square-Well potential in place of hard sphere leads to a substantial influence on transport coefficients. Unlike harmonic model diffusion coefficient no longer vanishes. A breakdown of the Stokes–Einstein relation is observed at low densities for a square-Well Fluid.
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Self-diffusion coefficients of dense Fluid for a square-Well Fluid
Journal of Molecular Liquids, 2007Co-Authors: Rajat Srivastava, K.n. KhannaAbstract:Self-diffusion coefficients for a dense Fluid of particles interacting with a square-Well potential employing high temperature approximation have been described. Further, the dependence of the diffusion coefficient and shear viscosity on the excess entropy have been analyzed for a square-Well potential. Hence, scaling laws of diffusion coefficients and shear viscosity have been described separately for square-Well Fluids.
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A new coordination number model and heat capacity of square-Well Fluids of variable width
Fluid Phase Equilibria, 2006Co-Authors: K.n. Khanna, Ashutosh Tewari, D.k. DwivedeeAbstract:Abstract A new coordination number model for square-Well Fluid is proposed in this work. The model modifies the theory previously developed for the coordination number of square-Well Fluids derived on the basis of the generalized van der Waals theory by Largo and Solana. In the present work, we have calculated the co-ordination number of a square-Well Fluid on the basis of high temperature expansion (HTE) approach along with the modified formula of the maximum reduced density and a novel approach to derive the coordination number of hard sphere Fluids. We have also performed the theoretical predictions of constant-volume excess heat capacity of the square-Well Fluids. It is shown that the theoretical predictions of the constant-volume excess heat capacity determined by second-order perturbation term are in much better agreement with simulation data than to the values of C V E / N K obtained by other workers due to the better description of the second-order term.
Stefan Sokołowski - One of the best experts on this subject based on the ideXlab platform.
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Phase behavior of a two-dimensional and confined in slitlike pores square-shoulder, square-Well Fluid.
The Journal of chemical physics, 2010Co-Authors: Wojciech Rżysko, Stefan Sokołowski, Andrzej Patrykiejew, O. PizioAbstract:We report the phase diagrams for a square-shoulder, square-Well Fluids in two dimensions (2D), as Well as confined in slitlike pores. The diagrams are obtained by histogram reweighting Monte Carlo simulations. The critical points are located by using finite size scaling analysis. Our calculations indicate that the phase behavior of the systems investigated is distinct from that observed in three dimensions. In particular, we have not found the liquid-liquid transition that occurs in the bulk.
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Direct correlation function of the square-Well Fluid with attractive Well width up to two particle diameters.
The Journal of chemical physics, 2009Co-Authors: S. P. Hlushak, A. Trokhymchuk, Stefan SokołowskiAbstract:Analytical expression for direct correlation function of the square-Well Fluid with an attractive Well width up to two particle diameters (2
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Phase diagram of a square-shoulder, square-Well Fluid revisited.
The Journal of chemical physics, 2008Co-Authors: Wojciech Rżysko, O. Pizio, Andrzej Patrykiejew, Stefan SokołowskiAbstract:We report here the phase diagrams for a model square-shoulder, square-Well Fluid obtained by histogram reweighting Monte Carlo simulations. The critical points corresponding to the gas-liquid condensation and to the liquid-liquid transition have been located. Also, we have estimated the temperatures and densities at the triple points. We believe that our results are more precise and complete than those published so far.
Pedro Orea - One of the best experts on this subject based on the ideXlab platform.
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Thermodynamic properties of short-range square Well Fluid
The Journal of chemical physics, 2006Co-Authors: Roberto López-rendón, Yuri Reyes, Pedro OreaAbstract:The interfacial properties of short-range square Well Fluid with lambda=1.15, 1.25, and 1.375 were determined by using single canonical Monte Carlo simulations. Simulations were carried out in the vapor-liquid region. The coexistence curves of these models were calculated and compared to those previously reported in the literature and good agreement was found among them. We found that the surface tension curves for any potential model of short range form a single master curve when we plot gamma* vs TT(c). It is demonstrated that the critical reduced second virial coefficient B(2)* as a function of interaction range or T(c)* is not constant.
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Surface tension of a square Well Fluid
The Journal of Chemical Physics, 2003Co-Authors: Pedro Orea, Yurko Duda, José AlejandreAbstract:We performed Monte Carlo simulations in the canonical ensemble on the liquid–vapor interface of a square Well Fluid with interaction range of λ=1.5σ. The system contains a liquid slab surrounded by vapor. The surface tension is calculated during simulations by using an original procedure that allows the calculation of the pressure tensor components. The surface tension decreases monotonically with temperature. Coexisting densities and pressure along the liquid–vapor coexistence line have also been obtained and good agreement is found with results calculated from bulk simulations.
