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Ramos, J. Eloy; Rı́o, Fernando del; Estrada-Alexanders, Andrés F.

doi:10.1023/a:1022617407216

Cited by 7 publications

(5 citation statements)

References 19 publications

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“…The second point, which is not totally independent from the first, concerns whether the model can give reliable values for the molecular parameters , r m , and S and hence give a good "effective" potential. We have shown previously 23,24 that when the range, accuracy, and precision of the input B(T) data is very good, the errors intrinsic to the one-S model are on the order of a few percent for and r m . These errors change systematically with the softness of the potential whose B(T) is being inverted; the tendency being to produce potentials slightly deeper than the true pair potential.…”

Section: Theorymentioning

confidence: 87%

“…The difference between the one- S u ANC ( z ) and the Aziz−Slaman potential in Figure is typical of the agreement to be expected from the application of the ANC theory to real substances and in particular to the noble gases dealt with in this paper. The two- S ANC theory is at present only applicable to the acoustic virial coefficients of argon, , which have experimental errors of about 0.1 cm 3 /mol, small enough to yield meaningful values of S A and S R , but since accurate acoustic viral coefficients are not available for the other noble gases, this particular application is of little interest in a systematic discussion of their properties.…”

Section: Theorymentioning

confidence: 99%

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Accurate Effective Potentials and Virial Coefficients in Real Fluids. 1. Pure Noble Gases and Their Mixtures

1999

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A new theory which accounts for the nonconformality of intermolecular potentials is used to obtain effective potentials which represent accurately the thermodynamic properties of simple and molecular fluids. This approximate nonconformal (ANC) theory introduces a constant softness (S) to incorporate deviations in conformality between the exact angle-averaged effective potential and a potential of reference. The softness S together with the molecular size and energy determine both the intermolecular potential and the thermodynamic properties of the fluid, i.e., the second virial coefficient, B(T). The theory is applied here to the pure noble gases and their mixtures. The cross interactions in the binary mixtures are determined from suitable mixing rules. The effective potentials of these molecules and for their cross interactions are obtained and compared with accurate pair potentials available from the literature. The ANC potentials agree very well with known pair interactions, except for He, and the pure and cross virial coefficients give excellent agreement with experimental results.

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Section: Theorymentioning

confidence: 87%

Section: Theorymentioning

confidence: 99%

Accurate Effective Potentials and Virial Coefficients in Real Fluids. 1. Pure Noble Gases and Their Mixtures

1999

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“…Parameters of intermolecular potentials used in this work. Two-body parameters were taken from [38][39][40][41], with the exception of the acoustic set of argon [48] (second entry for Ar). The ATM coefficient ν was taken from the indicated references, or approximated [43] when no reference is given.…”

Section: Anc+atm Model Of the Third Virial Coefficientmentioning

confidence: 99%

“…For argon we have two slightly different sets of ANC parameters. A first 'volumetric' set was obtained by McLure et al by inversion of volumetric B exp (T ) data [38]; the second 'acoustic' set, reported by Ramos et al, was determined by inversion of the acoustic virial coefficients β exp (T ) [48]. Both sets are reproduced in table 1.…”

Section: Argon Krypton and Xenonmentioning

confidence: 99%

Third virial coefficient of nonpolar gases from accurate binary potentials and ternary forces

Guzmán¹,

Rı́o²

2007

J. Phys. B: At. Mol. Opt. Phys.

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An explicit model for the third virial coefficient C(T) is presented, based on accurate binary interactions plus three-body forces; its predictions are compared to experimental data for 15 fluids (argon, krypton, xenon, nitrogen, oxygen, fluorine, carbon monoxide, carbon dioxide, perfluoromethane, methane, ethene, ethane, propane, n-butane, and n-pentane). Three-body interactions are represented by the Axilrod–Teller–Muto (ATM) triple-dipole potential, while the binary potential profile is systematically varied using approximate non-conformal (ANC) potentials. Non-conformality affects significantly both two- and three-body contributions to C(T). A formula for C(T) of ANC+ATM systems is obtained in terms of all interaction parameters; the three-body contribution is proportional to the parameter ν of the ATM potential while its temperature dependence is proportional to that of a reference fluid (argon). The ANC+ATM model reproduces C(T) within experimental error for most of the fluids considered, with a small negative deviation in some cases, which may be ascribed to the need of a complement to the ATM term.

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“…Usando valores reportados en la literatura5> del momento dipolar ,u = 0.1 12 D y de la distancia internuclear de t= 1. 13 En las figuras 6.4 -6.6 se muestra que los parámetros C-C ANC 'tienen un comportamiento regular al compararlos con los obtenidos para N, O, F y Ne en el capítulo 4. En las mismas figuras se incluyen los parámetros moleculares efectivos para Nz, 02, F2 y CO como función del número promedio de protones de la molécula.…”

Section: 93>94unclassified

Teoría ANC de potenciales efectivos y su aplicación a fluidos reales

Ramos Lara

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Gases nobles y sus mezclas binarias Gases nobles puros Parúmetros A N C y propiedades críticas Radón Mezclas binarias Gases homodiatómicos y sus mezclas binariasGases homodiatómicos puros Parámetros ANC útomo-átomo Parúmetros A N C y propiedades críticas Mezclas binarias Alcanos y perfluoro-alcanos Metano y perfuoro-metano n-alcanos Parúmetros A N C y propiedades criticas n-perfluoro-alcanos Gases heterodiatómicos y poliatómicos con multipolos permanentes y sus mezclas binarias . Pm.Xrnntrnr -. -. ..-., -" ofoct;>,,lr -J -.A hrc Parúmetros A N C y propiedades criticas CO: una heterodiatómica simple KO: una heterodiatómica con dimerización Mciclas binarias Conclusiones Apéndice Referencias 2 6 7 2 Teoría A.4'C de potencrales efectivos y su aplrcacion afluidos reales Jrs2is Elo), Ramos Teoría ,ISC de potencrales efectrvosy su aplrcacrdn aflurdos reales Jesús E1o. 1' Ramos Teoría Ah'C de potencrales efectivos y su aplicacron aJlurdos reales Jesús Elo), Ramos Teoria ANC de potenciales efectivos y su aplrcación ajluidos reales 5 I Jesús Eloy Ramos Teoria Ah;C de pofencrales efecfivosy su aplicación ajluidos reales Jeslis € l o > , Ramos Teoría ,4NC de potencrales efectrvos y su aplicación afluidos reales A,VC de potencrales efectivos y su aplicación ajluidos reales 13 Jesús Eloy Ramos Teoría Ah% de potenciales efectwos y su aplicación afluidos reales

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Untitled

Cited by 7 publications

References 19 publications

Accurate Effective Potentials and Virial Coefficients in Real Fluids. 1. Pure Noble Gases and Their Mixtures

Accurate Effective Potentials and Virial Coefficients in Real Fluids. 1. Pure Noble Gases and Their Mixtures

Third virial coefficient of nonpolar gases from accurate binary potentials and ternary forces

Teoría ANC de potenciales efectivos y su aplicación a fluidos reales

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