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Molecular simulation of liquid water confined inside graphite channels: thermodynamics and structural properties.

Marti J, Nagy G, Gordillo MC, Guàrdia E

Departament de Física i Enginyera Nuclear, Universitat Politècnica de Catalunya, B4-B5 Campus Nord, 08034 Barcelona Catalonia, Spain.

We carried out molecular dynamics simulations to describe the properties of water inside a narrow graphite channel. Two stable phases were found: a low-density one made of water clusters adsorbed on the graphite sheets and a liquid one that fills the entire channel, forming several layers around a bulk-like region. We analyzed the interfacial structure, orientational order, water residence times in several regions, and hydrogen bonding of this last water phase, calculating also a quantity of electrochemical interest, the probability of electron tunneling through interfacial water. The results are in good qualitative agreement with the available experimental data.

Published 10 March 2006 in J Chem Phys, 124(9): 94703.
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