Molecular simulation of water in carbon nanotubes
Kassinos, Stavros C.
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The motion of water in carbon nanotubes (CNT) by numerical procedures is calculated through molecular dynamics (MD) simulation studies. The Lennard-Jones potential is a simple MD simulations technique, which combines together van der Walls attraction and Pauli repulsion to calculate simulations of water and CNTs. MD simulations in the canonical (NVT) or in isothermal-isobaric (NPT) ensemble is performed by coupling the system to a thermostat, ensuring that the average temperature is maintained close to a certain value. The TIP4P and TTM2-F models include placing of negative charge on an additional fictive site located at a certain distance from the oxygen nuclei. All the simulations, independently of the model used, show that water confined at the nanoscale presents certain characteristics that can considerably differ from those of bulk.