Transport through nanofluidic systems has essential applications in engineering and science.  Carbon nanotubes, structures with nanometer length diameters and atomically smooth surfaces, have shown enhanced molecular transport of water and ions at speeds far faster than predicted by continuum hydrodynamic theory.  Furthermore, nonstraight carbon nanotubes, a largely understudied system, has shown the ability to increase the rate of transfer of water molecules by up to 3.5 times.  The transport of ions through these structures is an area of key interest that has not ben well studied.  This work focuses on the design of a nonstraight single-walled carbon nanotube (SWCNT) using coarse-grained techniques.  Coarse-grained models allow for the exploration of larger scale systems (at a lower computational expense) than is possible with traditional full atomic detail.  Molecular dynamics (MD) simulations, which follow the motion of individual atoms over time, will be performed using LAAMPS.  This research provides fundamental insight into ion and water transport through SWCNTs at this nanometer scale.  From this, conditions for maximum ion permeation and high efficiency water flow through carbon nanotubes can be deduced.

Molecular dynamics simulations of ion transport through bent carbon nanotubes

251st National Meeting (2016)

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