Structural transitions and dipole moment of water clusters (H 2 O) n=4-100

The properties of water clusters (H 2 O) n over a broad range of sizes (n=4-100) were studied by microcanonical parallel tempering Monte Carlo and replica exchange molecular dynamics simulations at temperatures between 20 and 300 K, with special emphasis in the understanding of relation between the...

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Publicado:	2010
Materias:	Heat capacities Ice water MONTE CARLO Parallel tempering Replica-exchange molecular dynamics simulations Structural transitions Total dipole moments Water cluster Water interactions Electric dipole moments Electric fields Molecular dynamics Dipole moment water article chemistry molecular dynamics Monte Carlo method temperature Molecular Dynamics Simulation Monte Carlo Method Temperature Water
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v133_n2_p_GelmanConstantin http://hdl.handle.net/20.500.12110/paper_00219606_v133_n2_p_GelmanConstantin
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00219606_v133_n2_p_GelmanConstantin
record_format	dspace
spelling	paper:paper_00219606_v133_n2_p_GelmanConstantin2023-06-08T14:44:18Z Structural transitions and dipole moment of water clusters (H 2 O) n=4-100 Heat capacities Ice water MONTE CARLO Parallel tempering Replica-exchange molecular dynamics simulations Structural transitions Total dipole moments Water cluster Water interactions Electric dipole moments Electric fields Molecular dynamics Dipole moment water article chemistry molecular dynamics Monte Carlo method temperature Molecular Dynamics Simulation Monte Carlo Method Temperature Water The properties of water clusters (H 2 O) n over a broad range of sizes (n=4-100) were studied by microcanonical parallel tempering Monte Carlo and replica exchange molecular dynamics simulations at temperatures between 20 and 300 K, with special emphasis in the understanding of relation between the structural transitions and dipole behavior. The effect of the water interaction potential was analyzed using six nonpolarizable models, but more extensive calculations were performed using the TIP4P-ice water model. We find that, in general, the dipole moment of the cluster increases significantly as the cluster melts, suggesting that it could be used to discriminate between the solidlike and liquidlike phases. The effect of a moderate electric field on the cluster heat capacity and total dipole moment was found to be negligible. © 2010 American Institute of Physics. 2010 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v133_n2_p_GelmanConstantin http://hdl.handle.net/20.500.12110/paper_00219606_v133_n2_p_GelmanConstantin
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Heat capacities Ice water MONTE CARLO Parallel tempering Replica-exchange molecular dynamics simulations Structural transitions Total dipole moments Water cluster Water interactions Electric dipole moments Electric fields Molecular dynamics Dipole moment water article chemistry molecular dynamics Monte Carlo method temperature Molecular Dynamics Simulation Monte Carlo Method Temperature Water
spellingShingle	Heat capacities Ice water MONTE CARLO Parallel tempering Replica-exchange molecular dynamics simulations Structural transitions Total dipole moments Water cluster Water interactions Electric dipole moments Electric fields Molecular dynamics Dipole moment water article chemistry molecular dynamics Monte Carlo method temperature Molecular Dynamics Simulation Monte Carlo Method Temperature Water Structural transitions and dipole moment of water clusters (H 2 O) n=4-100
topic_facet	Heat capacities Ice water MONTE CARLO Parallel tempering Replica-exchange molecular dynamics simulations Structural transitions Total dipole moments Water cluster Water interactions Electric dipole moments Electric fields Molecular dynamics Dipole moment water article chemistry molecular dynamics Monte Carlo method temperature Molecular Dynamics Simulation Monte Carlo Method Temperature Water
description	The properties of water clusters (H 2 O) n over a broad range of sizes (n=4-100) were studied by microcanonical parallel tempering Monte Carlo and replica exchange molecular dynamics simulations at temperatures between 20 and 300 K, with special emphasis in the understanding of relation between the structural transitions and dipole behavior. The effect of the water interaction potential was analyzed using six nonpolarizable models, but more extensive calculations were performed using the TIP4P-ice water model. We find that, in general, the dipole moment of the cluster increases significantly as the cluster melts, suggesting that it could be used to discriminate between the solidlike and liquidlike phases. The effect of a moderate electric field on the cluster heat capacity and total dipole moment was found to be negligible. © 2010 American Institute of Physics.
title	Structural transitions and dipole moment of water clusters (H 2 O) n=4-100
title_short	Structural transitions and dipole moment of water clusters (H 2 O) n=4-100
title_full	Structural transitions and dipole moment of water clusters (H 2 O) n=4-100
title_fullStr	Structural transitions and dipole moment of water clusters (H 2 O) n=4-100
title_full_unstemmed	Structural transitions and dipole moment of water clusters (H 2 O) n=4-100
title_sort	structural transitions and dipole moment of water clusters (h 2 o) n=4-100
publishDate	2010
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v133_n2_p_GelmanConstantin http://hdl.handle.net/20.500.12110/paper_00219606_v133_n2_p_GelmanConstantin
_version_	1768544117436973056

Structural transitions and dipole moment of water clusters (H 2 O) n=4-100

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