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Titolo:
Application of integral equation joined with the chain association theory to study molecular association in sub- and supercritical water
Autore:
Lotfollahi, MN; Modarress, H; Mansoori, GA;
Indirizzi:
Amir Kabir Univ Technol, Dept Chem Engn, Tehran, Iran Amir Kabir Univ Technol Tehran Iran chnol, Dept Chem Engn, Tehran, Iran Semnan Univ, Dept Chem Engn, Semnan, Iran Semnan Univ Semnan IranSemnan Univ, Dept Chem Engn, Semnan, Iran Univ Illinois, Dept Chem Engn, Chicago, IL 60607 USA Univ Illinois Chicago IL USA 60607 Dept Chem Engn, Chicago, IL 60607 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 40, volume: 105, anno: 2001,
pagine: 9834 - 9839
SICI:
1520-6106(20011011)105:40<9834:AOIEJW>2.0.ZU;2-M
Fonte:
ISI
Lingua:
ENG
Soggetto:
LIQUID WATER; SIMULATIONS; DIFFRACTION; SPHERES; STATE; MODEL;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
27
Recensione:
Indirizzi per estratti:
Indirizzo: Modarress, H Amir Kabir Univ Technol, Dept Chem Engn, 424 Hafez Ave, Tehran, Iran Amir Kabir Univ Technol 424 Hafez Ave Tehran Iran ran, Iran
Citazione:
M.N. Lotfollahi et al., "Application of integral equation joined with the chain association theory to study molecular association in sub- and supercritical water", J PHYS CH B, 105(40), 2001, pp. 9834-9839

Abstract

In this report, the Percus-Yevick and the Omestein-Zernike integral equations are solved simultaneously for the radial distribution functions of water at various state conditions, including sub- and supercritical states. Theintermolecular potential function used in this study consists of an effective Kihara potential, which is derived for associated fluids. For derivation of the effective potential function, water is considered as a mixture of associated species due to hydrogen bonding. The contribution of hydrogen bonding is considered in the formulation of the effective Kihara potential parameters through the application of the analytic chain association theory. There is a good agreement between the present calculations and the experimental data in predicting the oxygen-oxygen radial distribution function nearthe critical point and at supercritical conditions for which experimental data are available. It is also concluded that at supercritical conditions aconsiderable degree of hydrogen bonding may be still present in the form of linear chain association. Therefore, the chain association model is validnear the critical point and at supercritical. conditions instead of other structure models for the investigations on molecular structure of water.

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Documento generato il 05/04/20 alle ore 04:37:19