Combination rules for intermolecular potential parameters. I. Rules based on approximations for the long-range dispersion energy

Peña, M. Díaz; Pando, Concepción; Renuncio, J.A.R.

doi:10.1063/1.442726

Cited by 66 publications

(23 citation statements)

References 35 publications

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“…The usefulness of the combination rules can not be ignored especially when accurate potentials are unavailable. The simple combination rules (5) have been tested in [37,38]. The results are close behind the rules given best results.…”

Section: Neutral-neutral Interactionsmentioning

confidence: 83%

Transport Coefficients of Ag–SiO2 Plasmas

André

Bussière

Rochette

2007

Plasma Chem Plasma Process

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International audienceCalculated values of viscosity, thermal and electrical conductivities of plasma formed in mixtures of silver (Ag) and silica (SiO2) are presented. The calculations, which assume local thermodynamic equilibrium, are performed for three pressures (1, 10 and 30 atm) in the temperature range from 4,000 to 30,000 K. All the data for the potential interactions and the necessary formulations to obtain values of transport coefficients are given in details. For atmospheric pressure, five mixtures (100% Ag, 75% Ag and 25% SiO2, 50% Ag and 50% SiO2, 25% Ag and 75% SiO2, 100% SiO2) in weight percentage are studied. In order to analyse the pressure influence on the transport coefficients, three samples of Ag–SiO2 mixtures (100% Ag, 50% Ag and 50% SiO2, 100% SiO2) in weight percentage are discussed for pressures of 1, 10 and 30 atm. In addition for the test case of oxygen plasma, we compare the computation code results with values obtained by other authors: discrepancies are found and explained

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Section: Neutral-neutral Interactionsmentioning

confidence: 83%

Transport Coefficients of Ag–SiO2 Plasmas

André

Bussière

Rochette

2007

Plasma Chem Plasma Process

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“…The corresponding calculations were performed by using the clathrate cage parameters given by Sparks et al (1999). These two sets of Kihara parameters (Parrish & Prausnitz, 1972;Diaz Peña et al, 1982) can be partly compared to those recently given for CH 4 , C 2 H 6 , N 2 , and Xe, only, in the PhD work of M. Jager (2001). Table 2 shows that the σ and ǫ parameters used by Jager (2001) are quite close to those given by Parrish & Prausnitz (1972) and, as a consequence, the relative abundances f G (with G = CH 4 , C 2 H 6 , N 2 , or Xe) we have calculated with these two sets of parameters are of the same order of magnitude, and behave similarly with temperature.…”

Section: Discussion Of the Kihara Parametersmentioning

confidence: 99%

“…σ is the Lennard-Jones diameter, ǫ is the depth of the potential well, and a is the radius of the impenetrable core. These parameters come from the papers of (a) Parrish & Prausnitz (1972), (b) Diaz Peña et al (1982) and (c) Jager (2001). Table 4 Abundance ratios of noble gas in clathrates to noble gas in the initial gas phase for Ar, Kr and Xe.…”

Section: Summary and Discussionmentioning

confidence: 99%

“…The study of the influence of these parameters is motivated by two distinct facts. First, it is known that the size of the clathrate cages depends on the temperature (Shpakov et al, 1997;Belosludov, 2002;Takeya et al, 2005), and secondly, several different sets of Kihara parameters are available in the literature (Parrish & Prausnitz, 1972;Diaz Peña et al, 1982;Jager, 2001). As a result, this study of sensitivity to parameters allows us to better quantify the accuracy of the results.…”

Section: Introductionmentioning

confidence: 99%

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A theoretical investigation into the trapping of noble gases by clathrates on Titan

Thomas

Picaud

Mousis

et al. 2008

Planetary and Space Science

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In this paper, we use a statistical thermodynamic approach to quantify the efficiency with which clathrates on the surface of Titan trap noble gases. We consider different values of the Ar, Kr, Xe, CH 4 , C 2 H 6 and N 2 abundances in the gas phase that may be representative of Titan's early atmosphere. We discuss the effect of the various parameters that are chosen to represent the interactions between the guest species and the ice cage in our calculations. We also discuss the results of varying the size of the clathrate cages. We show that the trapping efficiency of clathrates is high enough to significantly decrease the atmospheric concentrations of Xe and, to a lesser extent, of Kr, irrespective of the initial gas phase composition, provided that these clathrates are abundant enough on the surface of Titan. In contrast, we find that Ar is poorly trapped in clathrates and, as a consequence, that the atmospheric abundance of argon should remain almost constant. We conclude that the mechanism of trapping noble gases via clathration can explain the deficiency in primordial Xe and Kr observed in Titan's atmosphere by Huygens, but that this mechanism is not sufficient to explain the deficiency in Ar.

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“…4,[60][61][62] Over the years, a large variety of combining rules has been developed. 55,63,64 A combining rule for the well depths, which weakens the strength of the interactions between unlike groups with respect to the Berthelot rule, was given by Hudson and McCoubrey ͑HMcC͒ …”

Section: ͑34͒mentioning

confidence: 99%

An advanced Gibbs-Duhem integration method: Theory and applications

Hof

Peters

Leeuw

2006

The Journal of Chemical Physics

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The conventional Gibbs-Duhem integration method is very convenient for the prediction of phase equilibria of both pure components and mixtures. However, it turns out to be inefficient. The method requires a number of lengthy simulations to predict the state conditions at which phase coexistence occurs. This number is not known from the outset of the numerical integration process. Furthermore, the molecular configurations generated during the simulations are merely used to predict the coexistence condition and not the liquid-and vapor-phase densities and mole fractions at coexistence. In this publication, an advanced Gibbs-Duhem integration method is presented that overcomes above-mentioned disadvantage and inefficiency. The advanced method is a combination of Gibbs-Duhem integration and multiple-histogram reweighting. Application of multiple-histogram reweighting enables the substitution of the unknown number of simulations by a fixed and predetermined number. The advanced method has a retroactive nature; a current simulation improves the predictions of previously computed coexistence points as well. The advanced Gibbs-Duhem integration method has been applied for the prediction of vapor-liquid equilibria of a number of binary mixtures. The method turned out to be very convenient, much faster than the conventional method, and provided smooth simulation results. As the employed force fields perfectly predict pure-component vapor-liquid equilibria, the binary simulations were very well suitable for testing the performance of different sets of combining rules. Employing Lorentz-Hudson-McCoubrey combining rules for interactions between unlike molecules, as opposed to Lorentz-Berthelot combining rules for all interactions, considerably improved the agreement between experimental and simulated data.

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Combination rules for intermolecular potential parameters. I. Rules based on approximations for the long-range dispersion energy

Cited by 66 publications

References 35 publications

Transport Coefficients of Ag–SiO2 Plasmas

Transport Coefficients of Ag–SiO2 Plasmas

A theoretical investigation into the trapping of noble gases by clathrates on Titan

An advanced Gibbs-Duhem integration method: Theory and applications

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