Computer Simulations of Partially Confined Water
Subramanian Vaitheeswaran
Broschiertes Buch

Computer Simulations of Partially Confined Water

in thin films, carbon nanotubes and protein cavities

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Liquids in narrowly confined spaces have properties that are very different from those of the bulk. In this thesis three different systems have been studied using computer simulations. The first is a molecular dynamics study of liquid water between parallel plates subjected to an external electric field. The second study is a Monte Carlo simulation of water inside a carbon nanotube. We study the electric field dependence of the equilibrium between the empty and filled states of the nanotube. We also investigate the electric field dependence of the equilibrium between the two states of the fill...