Transport Properties Of A Simple Liquid Through Carbon Nanotubes

This work focuses on trying to understand the flow of simple liquid i.e.argon inside carbon nanotubes(CNTs).The methodology of molecular dynamics(MD)simulations and its implementation as a tool to effectively model simple liquid flow inside carbon nanotubes are established,followed by an understanding of the intermolecular potentials which effectively model the interactions between the argon and carbon atoms.Argon is one of the most non-reactive elements in the periodic table.Being a noble element the intermolecular interactions can be easily exhibited using simple potential energy functions.The motive for using argon lies in the simplicity of the system and in modeling the behavior of simple liquid and comparing the results with present studies in the literature.The size of carbon nanotubes is being focused here.The first case helps to target the different simulation systems by plotting the transport properties like flow,occupancy,translocation time and the structures of argon atoms while flowing through the increasing nanochannel diameter.These properties show a power-law relation with the CNT diameter.The second case has the increasing length effect study,in which six different lengths are taken into account.Again,the flow,translocation time,and occupancy are shown as a function of the nanochannel length.For both the cases,the flow exhibits a function of occupancy and translocation time.The simulation is carried out on equilibrium conditions with constant temperatures and pressure.The wave-like radial density profiles reveal the different liquid structures depending on the CNT diameter.The flow and translocation time also show a power-law relation with the CNT length,while the occupancy has an excellent linear behavior.These results can greatly enhance our knowledge on the equilibrium liquid transport dynamics,and provide clear new physical insights.