Estimation of Lennard-Jones (6,12) Pair Potential Parameters from Gas Solubility Data

Wilhelm, Emmerich; Battino, Rubin

doi:10.1063/1.1676694

Cited by 260 publications

(100 citation statements)

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“…The effective polarity of a molecule is reasonably well correlated with the dimensionless ratio b 2 / ( 4~& , u3 k, T)]''* or equivalently -by virtue of the corresponding states principlewith ,h = @ 2 / ( 4~~0 V, NL' k, T)]"', where c0 is the permittivity of vacuum, 0 is an appropriate molecular size parameter (say, the effective hard sphere diameter. [38,39]), NA is the Avogadro constant, k, is the Boltzmann constant, Tis the thermodynamic temperature and V, is the critical molar volume. Since the variation of ,h between C&F (p = 0.372) and C,H,I (p = 0.347) is rather modest, polar contributions to H E [40,41] will not differ substantially for corresponding mixtures (that is to say for mixtures of C6H,X with the same n-alkane (same I ) , where X = F, CI, Br, I).…”

Section: Resultsmentioning

confidence: 99%

Excess Molar Enthalpies, Excess Molar Heat Capacities and Excess Molar Volumes of (Fluorobenzene + an n‐Alkane)

Roux

Grolier

Inglese

et al. 1984

Ber Bunsenges Phys Chem

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A flow microcalorimeter of the Picker design was used to measure excess molar enthalpies H E at 298.15 K of {x,C6H5F + xzn-C,Hzr+2) for 7, 8, 10, 12, 14 and 16. The calorimeter was used in the discontinuous mode. The actual mole fractions x, were determined with the aid of a vibrating-tube densimeter connected to the outlet of the mixing cell in conjunction with density data measured separately. The imprecision of the measurements is characterized by s(HE)/Hiax < 0.005, where s(HE) denotes the standard deviation from a Redlich-Kister type smoothing equation, and the subscript max indicates the maximum of H E with respect to composition. At the same temperature and for the same mixture, excess molar volumes VE were determined with a vibrating-tube densimeter (flow conditions). With one exception (i. e. I = 6), s( VE)/ V,",, < 0.007.Another type of flow calorimeter was used to measure excess molar heat capacities C : at constant pressure of mixtures belonging to the same series with I = 7, 8, 10, 12 and 14. In all cases S ( C~) / ( C ; , , ,~~( < 0.013, where min indicates the minimum of Cp". A preliminary discussion of the results is presented in terms of the simplest version of the Guggenheim-Barker-Kehiaian group-contribution theory.

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Section: Resultsmentioning

confidence: 99%

Excess Molar Enthalpies, Excess Molar Heat Capacities and Excess Molar Volumes of (Fluorobenzene + an n‐Alkane)

Roux

Grolier

Inglese

et al. 1984

Ber Bunsenges Phys Chem

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“…To illustrate this phenomena we have calculated the free energies and the enthalpies of cavity corresponding to the introduction of an arbitrary solute of o2 = 4 A into four rather different solvents (H,O, CH30H, DMSO, c-C6H12). We have varied o1 by kO.l A around Wilhelm and Battino's values (16). These results are reported in Fig.…”

Section: Uncertainty Of the Calculated Cavity Termsmentioning

confidence: 88%

“…[14] and [16] that the cavity terms are much less sensitive to the choice of the diameter of the solute. For602 = kO.…”

Section: Uncertainty Of the Calculated Cavity Termsmentioning

confidence: 99%

Evaluation of thermodynamic functions relative to cavity formation in liquids: uses and misuses of Scaled Particle Theory

Morel‐Desrosiers¹,

Morel²

1981

Can. J. Chem.

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(1981). The Scaled Particle Theory (SPT) is probably the most powerful theory presently available, that enables the calculation of the thermodynamic functions relative to the formation of cavities in liquids. We give the general relationship between the enthalpy of vaporization and the enthalpy of formation of a molecular cavity in apure normal liquid; the good agreement with the experimental data constitutes one of the strongest arguments justifying the application of SPT to real liquids. However, we show that SPT can lead to uncertain cavity terms if the molecular diameters of the studied liquids are not well-known. We compare, on the other hand, the cavity terms (G and H ) calculated from Sinanoglu's theory, since this theory has been used to that end recently, with those obtained from SPT.NICOLE MOREL-DESROSIERS et JEAN-PIERRE MOREL. Can. J. Chem. 59,1(1981). La "Scaled Particle Theory" (SPT) est sans doute la theorie la plus puissante disponible actuellement pour calculer les fonctions thermodynamiques relatives ti la formation de cavites dans les liquides. Nous etablissons la relation g6nCrale reliant l'enthalpie de vaporisation et I'enthalpie de creation d'une cavite moleculaire pour un liquide normal; le bon accord avec I'experience constitue un des meilleurs arguments justifiant I'application de la SPT aux liquides reels. Cependant, nous montrons que lorsque les diametres moleculaires des liquides etudies sont ma1 connus, la SPT peut conduire a des resultats incertains. Nous comparons d'autre part les termes de cavite (G et H ) obtenus a I'aide de la theorie de Sinanoglu, theorie assez souvent utiliste a cette fin, avec ceux donnts par la SPT.

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“…Nevertheless, it has to be taken into account that the numerical Table 1 Calculation parameters used in the study, Lennard-Jones pure species parameters for: graphite sample model (Siderius and Gelb 2011) and H 2 , CO 2 , C 6 H 6 (Bird et al 2001), CH 3 OH (Wilhelm and Battino 1971) C-C 0.34…”

Section: Numerical Analysismentioning

confidence: 99%

Effect of adsorbate properties on adsorption mechanisms: computational study

2015

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The paper presents results of research on identification of localized and mobile adsorption mechanisms of several selected adsorbates, on geometrically heterogeneous graphite-like carbonaceous surface. The proposed approach is intended to examine effects of surface geometrical heterogeneity on shape and volume of space occupied by the selected adsorbate molecules. In particular, the continuously moving individual molecule mass center properties, near adsorbent surface are investigated. When compared to the corresponding liquid phase properties it enables to outline the conditions for localized and mobile adsorption mechanisms. To this aim, the kinematic and thermodynamic equilibrium conditions are taken under the study, providing information on particular mechanism predomination. Therefore, the approach gives a cognitive basis for selection of the most appropriate mathematical adsorption model to reliable examination of material porous structure (comprising similar geometrical heterogeneity). Numerous simulation results for selected adsorbates H 2 , CO 2 , CH 3 OH and C 6 H 6 are presented, and adsorption mechanism identification is discussed.

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Estimation of Lennard-Jones (6,12) Pair Potential Parameters from Gas Solubility Data

Cited by 260 publications

References 13 publications

Excess Molar Enthalpies, Excess Molar Heat Capacities and Excess Molar Volumes of (Fluorobenzene + an n‐Alkane)

Excess Molar Enthalpies, Excess Molar Heat Capacities and Excess Molar Volumes of (Fluorobenzene + an n‐Alkane)

Evaluation of thermodynamic functions relative to cavity formation in liquids: uses and misuses of Scaled Particle Theory

Effect of adsorbate properties on adsorption mechanisms: computational study

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