Molecular Modeling of Nanoscale Systems

Molecular modeling is a particularly useful tool for studying nanoscale systems where experimental investigation is often difficult. One area of interest is the modeling of nanolubrication and nanostructured molecules such as carbon nanotubes and polyhedral oligomeric silsesquioxanes or more simply POSS molecules. Nanoscale systems offer unique opportunities for creating tailored nanostructured materials with specific properties. The work on POSS systems is part of a multi-investigator project with Peter Cummings from the University of Tennnessee, Sharon Glotzer and John Kieffer from the University of Michigan and Matt Neurock from the University of Virginia.

Snapshot from a molecular dynamics simulation of confined dodecane.

S. T. Cui, C. McCabe, P. T. Cummings, and H. D. Cochran, “Nano-Rheology of n-Dodecane Confined between Planar Surfaces: Simulation and Experiment,” Journal of Chemical Physics, 118, 8941-8944 (2003).

Snapshot of a POSS cube with a butyl tether.
(Oxygen atoms red, silicon orange, carbon grey and hydrogen white)

Supported by the NSF NIRT program

Relevant Publications*


J. L. Rivera, C. McCabe, and P. T. Cummings, “Double Walled Carbon Nanotubes under Extension: A Simple Nanoscale Damped Oscillator," Nano Letters, in press (2003).

S. T. Cui, C. McCabe, P. T. Cummings, and H. D. Cochran, “Nano-Rheology of n-Dodecane Confined between Planar Surfaces: Simulation and Experiment,” Journal of Chemical Physics, 118, 8941-8944 (2003).

J. L. Rivera, C. McCabe, and P. T. Cummings, “Layering Behavior and Axial Phase Equilibria of Pure Water and Water + Carbon Dioxide Inside Single Carbon Nanotubes,” Nano Letters, 2, 1427-1431 (2002).

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