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Titolo:
Study of association of 2-methoxyethanol in the aqueous phase
Autore:
Tafazzoli, M; Jalili, S;
Indirizzi:
Sharif Univ Technol, Dept Chem, Tehran, Iran Sharif Univ Technol Tehran Iran f Univ Technol, Dept Chem, Tehran, Iran
Titolo Testata:
THEORETICAL CHEMISTRY ACCOUNTS
fascicolo: 3, volume: 106, anno: 2001,
pagine: 194 - 198
SICI:
1432-881X(200107)106:3<194:SOAO2I>2.0.ZU;2-U
Fonte:
ISI
Lingua:
ENG
Soggetto:
INTERMOLECULAR POTENTIAL FUNCTIONS; MONTE-CARLO SIMULATIONS; FREE-ENERGIES; HYDROPHOBIC INTERACTIONS; COMPUTER-SIMULATIONS; LIQUID WATER; HYDRATION; ALCOHOLS; METHANE; ENTROPY;
Keywords:
Monte Carlo simulation; potential of mean force; optimized potential for liquid simulation; 2-methoxyethanol; TIP4P;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
32
Recensione:
Indirizzi per estratti:
Indirizzo: Tafazzoli, M Sharif Univ Technol, Dept Chem, POB 11365-9516, Tehran, Iran Sharif Univ Technol POB 11365-9516 Tehran Iran Tehran, Iran
Citazione:
M. Tafazzoli e S. Jalili, "Study of association of 2-methoxyethanol in the aqueous phase", THEOR CH AC, 106(3), 2001, pp. 194-198

Abstract

Monte Carlo simulations have been carried out for 2-methoxyethanol in an isothermal-isobaric ensemble (NPT) at 295.15 K and 1 atm pressure. The optimized potential for liquid. simulation force field parameters has been used for modeling 2-methoxyethanol and the TIP4P model for water. Intramolecularrotations are described by an analytical potential function fitted to ab initio energies. It has been shown that the water molecules can form hydrogen bonds between adjacent O atoms of (CHOCH2CH2OH)-O-3 in aqueous media. Theself-association of 2-methoxyethanol in aqueous media has been studied by statistical perturbation theory.

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Documento generato il 11/07/20 alle ore 03:44:11