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Titolo:
ENTHALPY OF HYDRATION AND PARTIAL MOLAR SPECIFIC VOLUME AS CRITERIA FOR EVALUATION OF INTERMOLECULAR POTENTIALS - NPT-ENSEMBLE MONTE-CARLO CALCULATIONS FOR DILUTE NEON IN WATER
Autore:
ZENG J; HUSH NS; REIMERS JR;
Indirizzi:
UNIV SYDNEY,DEPT PHYS & THEORET CHEM SYDNEY NSW 2006 AUSTRALIA UNIV SYDNEY,DEPT BIOCHEM SYDNEY NSW 2006 AUSTRALIA
Titolo Testata:
Chemical physics letters
fascicolo: 1-4, volume: 206, anno: 1993,
pagine: 318 - 322
SICI:
0009-2614(1993)206:1-4<318:EOHAPM>2.0.ZU;2-V
Fonte:
ISI
Lingua:
ENG
Soggetto:
HYDROPHOBIC HYDRATION; MOLECULAR-DYNAMICS; LIQUID WATER; COMPUTER-SIMULATION; AQUEOUS-SOLUTIONS; FREE-ENERGIES; SOLVATION THERMODYNAMICS; TIP4P WATER; GASES; CONVERGENCE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
47
Recensione:
Indirizzi per estratti:
Citazione:
J. Zeng et al., "ENTHALPY OF HYDRATION AND PARTIAL MOLAR SPECIFIC VOLUME AS CRITERIA FOR EVALUATION OF INTERMOLECULAR POTENTIALS - NPT-ENSEMBLE MONTE-CARLO CALCULATIONS FOR DILUTE NEON IN WATER", Chemical physics letters, 206(1-4), 1993, pp. 318-322

Abstract

NPT-ensemble Monte Carlo simulations on dilute aqueous solutions of neon are performed using a number of different intermolecular potentials. The enthalpy of hydration and the partial molar specific volume areshown to be more sensitive to the details of the interaction potential than is the free energy. The importance of the use of a wide range of thermodynamic data in discriminating between potential surfaces is stressed. Our results differ from those obtained previously for the MCYpotential using the NVT ensemble, verifying that properties are insensitive to the water-water potential used.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 24/11/20 alle ore 11:26:37