Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters

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Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl(H2O)n clusters (n≤24). The subsystem composed by HCl and one water molecule was treated within density functional theory and a classical force field was used for the re...

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Autores principales: Estrin, D.A., Kohanoff, J., Laria, D.H., Weht, R.O.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v280_n3-4_p280_Estrin
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00092614_v280_n3-4_p280_Estrin2023-10-03T14:08:16Z Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters Estrin, D.A. Kohanoff, J. Laria, D.H. Weht, R.O. Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl(H2O)n clusters (n≤24). The subsystem composed by HCl and one water molecule was treated within density functional theory and a classical force field was used for the rest of the system. Simulations performed at 200 K suggest that the energetic feasibility of HCl dissociation strongly depends on its initial placement within the cluster. An important degree of ionization occurs only if HCl is incorporated into the surface. We observe that local melting does not play a crucial role in the ionization process. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00092614_v280_n3-4_p280_Estrin
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl(H2O)n clusters (n≤24). The subsystem composed by HCl and one water molecule was treated within density functional theory and a classical force field was used for the rest of the system. Simulations performed at 200 K suggest that the energetic feasibility of HCl dissociation strongly depends on its initial placement within the cluster. An important degree of ionization occurs only if HCl is incorporated into the surface. We observe that local melting does not play a crucial role in the ionization process.
format JOUR
author Estrin, D.A.
Kohanoff, J.
Laria, D.H.
Weht, R.O.
spellingShingle Estrin, D.A.
Kohanoff, J.
Laria, D.H.
Weht, R.O.
Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
author_facet Estrin, D.A.
Kohanoff, J.
Laria, D.H.
Weht, R.O.
author_sort Estrin, D.A.
title Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
title_short Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
title_full Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
title_fullStr Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
title_full_unstemmed Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
title_sort hybrid quantum and classical mechanical monte carlo simulations of the interaction of hydrogen chloride with solid water clusters
url http://hdl.handle.net/20.500.12110/paper_00092614_v280_n3-4_p280_Estrin
work_keys_str_mv AT estrinda hybridquantumandclassicalmechanicalmontecarlosimulationsoftheinteractionofhydrogenchloridewithsolidwaterclusters
AT kohanoffj hybridquantumandclassicalmechanicalmontecarlosimulationsoftheinteractionofhydrogenchloridewithsolidwaterclusters
AT lariadh hybridquantumandclassicalmechanicalmontecarlosimulationsoftheinteractionofhydrogenchloridewithsolidwaterclusters
AT wehtro hybridquantumandclassicalmechanicalmontecarlosimulationsoftheinteractionofhydrogenchloridewithsolidwaterclusters
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