In a previous paper we introduced a new Hamiltonian model for polarizable water, based on the atomic charge density expansion, whose reliability should in principle be independent of the system conditions. in this work we refine and apply this model to describe the structural and energetical features of clusters of increasing dimension and to evaluate the second virial coefficient. Results show that, despite its simplicity, such Hamiltonian provides an efficient and rather accurate description of the systems studied. (C) 2008 Elsevier B.V. All rights reserved.

D'Alessandro, M., Di Lella, A., Aschi, M., Di Nola, A., Amadei, A. (2008). Theoretical characterization of structural and energetical properties of water clusters, by means of a simple polarizable water Hamiltonian. JOURNAL OF MOLECULAR LIQUIDS, 142, 111-117 [10.1016/j.molliq.2008.05.012].

Theoretical characterization of structural and energetical properties of water clusters, by means of a simple polarizable water Hamiltonian

AMADEI, ANDREA
2008-01-01

Abstract

In a previous paper we introduced a new Hamiltonian model for polarizable water, based on the atomic charge density expansion, whose reliability should in principle be independent of the system conditions. in this work we refine and apply this model to describe the structural and energetical features of clusters of increasing dimension and to evaluate the second virial coefficient. Results show that, despite its simplicity, such Hamiltonian provides an efficient and rather accurate description of the systems studied. (C) 2008 Elsevier B.V. All rights reserved.
2008
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/02 - CHIMICA FISICA
English
Con Impact Factor ISI
Molecular simulation; Water cluster; Water models
D'Alessandro, M., Di Lella, A., Aschi, M., Di Nola, A., Amadei, A. (2008). Theoretical characterization of structural and energetical properties of water clusters, by means of a simple polarizable water Hamiltonian. JOURNAL OF MOLECULAR LIQUIDS, 142, 111-117 [10.1016/j.molliq.2008.05.012].
D'Alessandro, M; Di Lella, A; Aschi, M; Di Nola, A; Amadei, A
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/23564
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