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Computer simulations of dynamic crossover phenomena in nanoconfined water

Suffritti, Giuseppe Baldovino and Demontis, Pierfranco and Gulín-González, Jorge and Masia, Marco (2012) Computer simulations of dynamic crossover phenomena in nanoconfined water. Journal of Physics: Condensed Matter, Vol. 24 (6). eISSN 1361-648X. Article.

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DOI: 10.1088/0953-8984/24/6/064110


In order to study dynamic crossover phenomena in nanoconfined water we performed a series of molecular dynamics (MD) computer simulations of water clusters adsorbed in zeolites, which are microporous crystalline aluminosilicates containing channels and cavities of nanometric dimensions. We used a sophisticated empirical potential for water, including the full flexibility of the molecule and the correct response to the electric field generated by the cations and by the charged atoms of the aluminosilicate framework. In addition, the full flexibility of the aluminosilicate framework was included in the calculations. Previously reported and new simulations of water confined in a number of different types of zeolites in the temperature range 100–300 K and at various coverage are discussed in connection with the experimental data. Dynamic crossover phenomena are found in all the considered cases, in spite of the different shape and size of the clusters, even when the confinement hinders the formation of tetrahedral hydrogen bonds for water molecules. Hypotheses about the possible dynamic crossover mechanisms are proposed.

Item Type:Article
ID Code:8509
Uncontrolled Keywords:Supercooled nanoconfined water, molecular dynamics, zeolites, dynamical crossovers
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Publisher:IOP Publishing
Deposited On:09 Jan 2013 09:05

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