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Titolo:
Ethanol force fields: A molecular dynamics study of polarization effects on different phases
Autore:
Gonzalez, MA; Enciso, E; Bermejo, FJ; Bee, M;
Indirizzi:
Inst Max Von Laue Paul Langevin, F-38042 Grenoble 9, France Inst Max Von Laue Paul Langevin Grenoble France 9 042 Grenoble 9, France Univ,Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis 1, E-28040 Madrid Univ Complutense Madrid Madrid Spain E-28040 Quim Fis 1, E-28040 Madrid CSIC, E-28006 Madrid, Spain CSIC Madrid Spain E-28006CSIC, E-28006 Madrid, Spain Univ Grenoble 1, Spectrometrie Phys Lab, F-38402 St Martin Dheres, France Univ Grenoble 1 St Martin Dheres France F-38402 St Martin Dheres, France
Titolo Testata:
JOURNAL OF CHEMICAL PHYSICS
fascicolo: 16, volume: 110, anno: 1999,
pagine: 8045 - 8059
SICI:
0021-9606(19990422)110:16<8045:EFFAMD>2.0.ZU;2-K
Fonte:
ISI
Lingua:
ENG
Soggetto:
LIQUID METHANOL; COMPUTER-SIMULATION; NEUTRON-SCATTERING; DISORDERED MATTER; LOWER ALCOHOLS; WATER; MODEL; POLARIZABILITY; DIFFRACTION; DEPENDENCE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
46
Recensione:
Indirizzi per estratti:
Indirizzo: Gonzalez, MA Univ,Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis 1, E-28040 Madrid Univ Complutense Madrid Madrid Spain E-28040 E-28040 Madrid
Citazione:
M.A. Gonzalez et al., "Ethanol force fields: A molecular dynamics study of polarization effects on different phases", J CHEM PHYS, 110(16), 1999, pp. 8045-8059

Abstract

We have studied two simple approaches to consider thermodynamic state dependent electrostatic interactions for molecular modeling of different phasesof ethanol: the addition of an isotropic point polarizability located in the oxygen, and a self-consistent calculation of the effective dipole momentat each thermodynamic state. We have performed molecular dynamics simulations in order to investigate the thermodynamic properties, structure and dynamics of the liquid phase at three experimental densities, as well as in the monoclinic crystal and at critical conditions. In order to rationalize the effects of changing the dipole moment of the molecules, simulations with a nonpolarizable model for ethanol were also performed. The results show that a nonpolarizable model with an effective dipole moment is able to reproduce most of the static and dynamic properties of the condensed phases of ethanol, while the need to take into account the real dipole moment of the isolated molecule by using a polarizable model is more evident in the low-density states. (C) 1999 American Institute of Physics. [S0021-9606(99)52016-3].

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Documento generato il 09/07/20 alle ore 13:38:10