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Titolo:
Examination of chain length effects on the solubility of alkanes in near-critical and supercritical aqueous solutions
Autore:
Yezdimer, EM; Chialvo, AA; Cummings, PT;
Indirizzi:
Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA Univ Tennessee Knoxville TN USA 37996 Dept Chem, Knoxville, TN 37996 USA Univ Tennessee, Dept Chem Engn, Knoxville, TN 37996 USA Univ Tennessee Knoxville TN USA 37996 Chem Engn, Knoxville, TN 37996 USA Univ Tennessee, Dept Comp Sci, Knoxville, TN 37996 USA Univ Tennessee Knoxville TN USA 37996 t Comp Sci, Knoxville, TN 37996 USA Oak Ridge Natl Lab, Div Chem & Analyt Sci, Oak Ridge, TN 37831 USA Oak Ridge Natl Lab Oak Ridge TN USA 37831 yt Sci, Oak Ridge, TN 37831 USA Oak Ridge Natl Lab, Div Chem Technol, Oak Ridge, TN 37831 USA Oak Ridge Natl Lab Oak Ridge TN USA 37831 echnol, Oak Ridge, TN 37831 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 4, volume: 105, anno: 2001,
pagine: 841 - 847
SICI:
1520-6106(20010201)105:4<841:EOCLEO>2.0.ZU;2-S
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS SIMULATIONS; EFFECTIVE PAIR POTENTIALS; MONTE-CARLO SIMULATION; FREE-ENERGIES; THERMODYNAMIC PROPERTIES; PHASE COEXISTENCE; LIQUID WATER; DEPENDENCE; MIXTURES; TEMPERATURES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
67
Recensione:
Indirizzi per estratti:
Indirizzo: Yezdimer, EM Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA Univ Tennessee Knoxville TN USA 37996 noxville, TN 37996 USA
Citazione:
E.M. Yezdimer et al., "Examination of chain length effects on the solubility of alkanes in near-critical and supercritical aqueous solutions", J PHYS CH B, 105(4), 2001, pp. 841-847

Abstract

Molecular dynamics simulations of infinitely dilute aqueous solutions of butane and octane were conducted in both the subcritical and supercritical regions. The free energy of hydration of each alkane species was calculated and compared with predictions from a recently proposed equation of state. The results suggest that near the critical temperature of water (along a given isobar), the trends in the free energy of hydration for a series of acyclic alkanes reverse with increasing temperature. This implies that larger chains (such as octane) have a greater solubility than smaller chains (such as butane). The effects of alternative combining rules other than the standard Lorentz-Berthelot relationships on the free energy of hydration were also examined.

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Documento generato il 04/04/20 alle ore 15:14:54