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Multiscale Modeling of Interfacial Environments around Carbon Nanotubes

Vincent K. Shen      Research Opportunity Number 50.63.21.B7809

Experimental activities with carbon nanotubes, particularly nanotube separations, are controlled by the interactions of the nanotube with its surroundings. In turn, these interactions can be significantly affected by the interfacial environment at the nanotube surface. Although specific mixtures of adsorbing molecules and experimental conditions have been identified that allow for heuristic design of separations, the connections between interfacial chemistry and the separations processes are poorly understood. In this opportunity we seek to perform simulations of nanotubes in solution to evaluate the interactions between a nanotube, the surrounding solution, and/or adsorbing molecules in an effort to more fundamentally understand solutions of carbon nanotubes and to enable rational design of separation strategies. Potential project examples include simulations of systems that incorporate ion distributions both inside and outside the nanotube surface, examination of the specific effects of chemical structure on the adsorption of molecules to the nanotube surface, and coarse-grained simulations of nanotubes with large adsorbed dispersant molecules in solution. It is expected that the challenging nature of these simulations will require the development of novel simulation techniques. In addition, simulations and examination of the overall separation process may require computational studies across multiple length scales.


References

Fagan JA, et al: ACS Nano 5: 3943, 2011

Pascal TA, Goddard WA, Jung Y: Proceedings of the National Academy of Sciences of the USA 108: 11794, 2011