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Simulating Nanoflows

N. Quirke
Imperial College, UK

Keywords:
flow, nanopore, dynamics

Abstract:
The way fluids flow into and fill regular nanopores is of wide interest, however there is little experimental data and few validated theoretical models. Nanoscale flow is dominated by surface properties and these can be studied directly using molecular simulation of model systems. In previous work we have considered equilibrium, steady state and transient flow in nanopores. For example we have carried out molecular dynamics simulations of carbon nanotubes imbibing oil at an oil/vapour interface at 300K. We found that the smallest (7, 7) nanotubes imbibe extremely rapidly (< 800 m/s) with the penetration length L a linear function of time. We derived expressions for the penetration length L and the velocity of the imbibing oil and related both to the solid-fluid surface tensions and interfacial friction via the Maxwell coefficient. Density profiles (and the molecular structure) of the imbibing fluid in the pores have been analysed as a function of time and we have presented analytical expressions for the density profiles (in x and t) of the imbibing fluid as a function of the minimum decane-pore potential and the pore surface friction. We are therefore able to provide a complete description of imbibition of decane for a wide range of nanopores. In this lecture we review what is known concerning flow in model carbon nanotubes and present new results for dynamical properties of filled and empty nanotubes.

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