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

摘要

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 bulklike 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.