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Okrasiński, W.; Parra, M. Isabel; Cuadros, F.

doi:10.1023/a:1017975720418

Cited by 6 publications

(6 citation statements)

References 10 publications

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“…1 Among the intermolecular effective interaction potentials, the Lennard-Jones one is by far the most widely used for approximating the physics of simple nonpolar molecules in all phases of matter [1,2,3,4,5,6,7,8,9,10,11,12]. The attractiveness of the LJ model is mainly due to its more convenient mathematical form than to its accuracy in representing the properties of real fluids.…”

Section: Pacs Numbersmentioning

confidence: 99%

“…

AbstractBy using canonical Monte Carlo simulation, the liquid-vapor phase diagram, surface tension, interface width, and pressure for the Mie(n,m) model fluids are calculated for six pairs of parameters m and n. It is shown that after certain re-scaling of fluid density the corresponding states rule can be applied for the calculations of the thermodynamic properties of the Mie model fluids, and for some real substances.

PACS numbers:1 Among the intermolecular effective interaction potentials, the Lennard-Jones one is by far the most widely used for approximating the physics of simple nonpolar molecules in all phases of matter [1,2,3,4,5,6,7,8,9,10,11,12]. The attractiveness of the LJ model is mainly due to its more convenient mathematical form than to its accuracy in representing the properties of real fluids.

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Some universal trends of the Mie(n,m) fluid thermodynamics

2008

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By using canonical Monte Carlo simulation, the liquid-vapor phase diagram, surface tension, interface width, and pressure for the Mie(n,m) model fluids are calculated for six pairs of parameters m and n. It is shown that after certain re-scaling of fluid density the corresponding states rule can be applied for the calculations of the thermodynamic properties of the Mie model fluids, and for some real substances. PACS numbers:1 Among the intermolecular effective interaction potentials, the Lennard-Jones one is by far the most widely used for approximating the physics of simple nonpolar molecules in all phases of matter [1,2,3,4,5,6,7,8,9,10,11,12]. The attractiveness of the LJ model is mainly due to its more convenient mathematical form than to its accuracy in representing the properties of real fluids. Some modifications of the LJ potential, like exp-6 [11,12] or the family of Mie(n,m) potentials [13,14,15], have shown to be useful for the description of thermodynamic and dynamic properties of some real substances. The Mie(n,m) pair potential, which is just a general form of the LJ model, is defined as,where r is the interparticle distance reduced by the particle diameter, which is chosen to be the unit length, σ = 1; ǫ is the well depth. The temperature of the system is defined asRecently, both theory and molecular simulations have been used to compute the properties of the Mie(n,m) model fluids [9,10,11,12,15,16,17,18,19,20,21,22]. The Mie fluid potential is often said to be short-ranged, however, for any finite system size, the potential is not rigorously zero at a distance of the half box length where the potential is typically truncated. Some approaches were proposed for dealing with the long-range tail of the potential [3,10]. Perhaps, due to the commonly used procedure of potential cut-off during molecular It is well accepted that CS rule permits the prediction of unknown properties of many fluids from the known properties of a few [1,23,24,25,26]. Its application to the model potential fluids allows to avoid the usually timeconsuming molecular simulations, and also 2 makes possible the utilization of some important developments in statistical mechanics which would otherwise be prohibited by computational difficulties. Firstly the CS rule was derived by van der Waals based on his well-known equation of state,where the variables were reduced by their critical values, ρ R = ρ/ρ c ; (reduced number density or inverse molar volume), T R = T /T c (reduced temperature), and P R = P/P c (reduced pressure). Later, the CS principle was extended by introducing additional parameters to the study of various types of molecular fluids [1]. Thus, in general, macroscopic CS law states that all substances obey the same equation of state in terms of the reduced variables, or, in other words, the state of a system may be described by any two of the three variables:pressure, density, and temperature. In this work we study the systems with two particular cases of the potential (1). Namely, the one-parameter Mie(2m,m) ...

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Section: Pacs Numbersmentioning

confidence: 99%

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confidence: 99%

Some universal trends of the Mie(n,m) fluid thermodynamics

2008

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“…The starting point in constructing the model is the use of the rectilinear diameter law and the temperature derivatives of the densities. The result is a simple analytical expression with which these densities can be reproduced for any temperature, even near the critical point [16,21].…”

Section: Introductionmentioning

confidence: 96%

“…As a step in the search for a more universal model, Okrasinski et al [16] have proposed an analytical model that reproduces both the vapor and liquid saturation densities at vapor-liquid equilibrium of Lennard-Jones fluids obtained by Lotfi et al [17] by computer simulation, as well as of those obtained from equations of state [18][19][20][21]. The starting point in constructing the model is the use of the rectilinear diameter law and the temperature derivatives of the densities.…”

Section: Introductionmentioning

confidence: 99%

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A New Analytical Model for the Prediction of Vapor–Liquid Equilibrium Densities

2006

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A new simple, predictive model for estimating both the vapor and the liquid densities of fluids at the vapor-liquid equilibrium is presented. It is based on the symmetry of the derivatives of the two saturation densities with respect to the temperature, which is a consequence of applying the rectilinear diameter law. No adjustable coefficients are involved, and only two parametersboth with certain physical meaning-have to be calculated for each fluid. The method used for these calculations is straightforward, the required inputs being the critical temperature and density, and the value of the vapor and liquid densities at a reference temperature. The results show that the model is accurate for fluids of different kinds as long as the rectilinear diameter law holds, and that, in general, the accuracy is better than that of the most recent model with no adjustable coefficients.

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ADER finite volume schemes for nonlinear reaction–diffusion equations

Toro

Hidalgo

2009

Applied Numerical Mathematics

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Cited by 6 publications

References 10 publications

Some universal trends of the Mie(n,m) fluid thermodynamics

Some universal trends of the Mie(n,m) fluid thermodynamics

A New Analytical Model for the Prediction of Vapor–Liquid Equilibrium Densities

ADER finite volume schemes for nonlinear reaction–diffusion equations

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