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Titolo:
Molecular structure of the water-supercritical CO2 interface
Autore:
da Rocha, SRP; Johnston, KP; Westacott, RE; Rossky, PJ;
Indirizzi:
Univ Texas, Dept Chem Engn, Austin, TX 78712 USA Univ Texas Austin TX USA78712 exas, Dept Chem Engn, Austin, TX 78712 USA Univ Texas, Dept Chem & Biochem, Inst Theoret Chem, Austin, TX 78712 USA Univ Texas Austin TX USA 78712 m, Inst Theoret Chem, Austin, TX 78712 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 48, volume: 105, anno: 2001,
pagine: 12092 - 12104
SICI:
1520-6106(200112)105:48<12092:MSOTWC>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
LIQUID-LIQUID INTERFACE; FREQUENCY VIBRATIONAL SPECTROSCOPY; ANGLE NEUTRON-SCATTERING; CARBON-DIOXIDE; DYNAMICS SIMULATION; WATER-IN-CO2 MICROEMULSIONS; LIQUID/LIQUID INTERFACES; COMPUTER-SIMULATIONS; REVERSE MICELLES; VAPOR INTERFACE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
70
Recensione:
Indirizzi per estratti:
Indirizzo: Johnston, KP Univ Texas, Dept Chem Engn, Austin, TX 78712 USA Univ Texas Austin TX USA 78712 em Engn, Austin, TX 78712 USA
Citazione:
S.R.P. da Rocha et al., "Molecular structure of the water-supercritical CO2 interface", J PHYS CH B, 105(48), 2001, pp. 12092-12104

Abstract

We report the results on the structure of the binary dense CO2-water interface at 20 MPa and 318 and 338 K and 28 MPa and 318 K, as investigated by molecular dynamics Computer simulations. Realistic potential models are usedto describe the interactions, and the Ewald summation technique is employed to account for the long range electrostatic interactions. It is shown that the interface is molecularly sharp with distortions from a flat interfacedue to the presence of capillary waves induced by thermal fluctuations. The use of a local dynamic interface definition(1) provides a revealing density profile in which interfacial packing of fluids on both sides of the interface is observed. Atomic radial distribution functions, orientational probability distribution functions, and H-bond analysis are used to probe the nature of the bulk to interface transition. Specific attractive interactionsbetween CO2 and water due to Coulombic interactions are evident. The interfacial tension is determined from the pressure tensor analysis and from capillary wave theory, and the results are compared to the experimental valuesobtained in our laboratories.

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Documento generato il 02/04/20 alle ore 02:54:52