Vanderbilt University Chemical and Biomolecular Engineering

Associate Professor of Chemical and Biomolecular Engineering

Education

B.S., Chemistry, Sheffield University, UK 1995

Ph.D., Physical Chemistry, Sheffield University, UK 1999

Contact Information

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Research

As a result of computing speeds doubling every 18 months and the continuing development of methods and algorithms, computational technologies are increasingly impacting a wide range of chemical industry applications, from molecular modeling on the atomistic scale to process simulation and control. The focus of our research is the use of molecular modeling to understand and predict the thermodynamic and transport properties of complex  fluids, nanomaterials, and biological systems.

Molecular Modeling of Nanoscale Systems

Molecular modeling is a particularly useful tool for studying nanoscale systems where experimental investigation is often difficult due to the time and length scales involved. In particular, we are interested in the study of nanoparticles, such as carbon nanotubes and polyhedral oligomeric silsesquioxanes (or more simply POSS molecules), and using molecular modeling to understand how the chemical structure and composition of the nanoparticles and composite materials determines their properties.

Development and Application of Molecular Theories

The ability to accurately predict the thermodynamic properties of fluids is central to product and process design. Our work focuses on the development and application of molecular based approaches to determine the thermodynamic properties and phase behavior of a wide range of fluids such as hydrocarbons, polymers, ionic liquids and electrolytes.

Computational Rheology and Tribology

The sliding contact of two solid surfaces results in friction and wear, the significance of which is underscored by the annual cost to the U.S. being estimated at 6% of the gross national product, or over half a trillion dollars per year. Fundamentally the phenomena of friction, wear, and lubrication involve molecular mechanisms occurring on a nanometer scale, and hence a good understanding of lubricant behavior on this scale is critical to developing new technologies for reduction of loss due to friction. Practical examples are many and range from applications at the leading edge of lubrication technology (microelectromechanical systems and next generation magnetic disk drives) to the superficially more mundane area of automotive lubrication (where the distances between asperities in moving metal surfaces can be in the range of nanometers or less). Through a combined computational and experimental approach in collaboration with Kane Jennings, we are investigating lubrication systems for nano- and micro-electromechanical systems.

Improving the Efficiency of BioFuel Conversion

Biofuels are a very promising component of the solution to the problem of meeting the energy needs of the 21st century. However, the potential of biofuels is currently limited by low efficiencies and high cost. Our work in this area focuses on developing models and tools that can be used to understand the biological depolymerization of cellulose by cellulases, with the ultimate aim of providing molecular level insight to enable the engineering of more efficient and active cellulases.

Selected Publications

H. G. Zhao and C. McCabe, “Phase Behavior of Dipolar Fluids from a Modified Statistical Associating Fluid Theory for Potentials of Variable Range,” Journal of Chemical Physics, 125, 104504 (2006)

H. G. Zhao, M. C. dos Ramos, and C. McCabe, “Development of an Equation of State For Electrolyte Solutions by Combining the Statistical Associating Fluid Theory and the Mean Spherical Approximation for the Non Primitive Model,” Journal of Chemical Physics, 126(24), 4503 (2007).

P. Morgado, H. G. Zhao, C. McCabe, F. J. Blas, L. P. N. Rebelo, E. J. M. Filipe, “Liquid Phase Behavior of Perfluoroalkylalkane Surfactants,” Journal of Physical Chemistry B, 111(11), 2856-2863 (2007).

Y. Peng and C. McCabe, “Molecular Simulation and Theoretical Modeling of Polyhedral Oligomeric Silsesquioxanes,” Molecular Physics, 105(2-3), 261-272 (2007).

H.-C. Li, C.-Y. Lee, C. McCabe, A. Striolo, and M. N Neurock, “Evaluation of the Structural Properties of Alkane Silsesquioxanes Using Ab Initio Methods,” Journal of Physical Chemistry A, 111, 3577-3584 (2007).

E. R. Chan, A. Striolo, C. McCabe, S. C. Glotzer and P. T. Cummings, “Coarse-Grained Force Field for Simulating Polymer-Tethered Silsesquioxane Self-Assembly in Solution,” Journal of Chemical Physics, 127, 114102 (2007).

G. Pan and C. McCabe, “Predicting the Shear Viscosity of n-Decane to Low Shear Rates,” Journal of Chemical Physics, 125 (19), 4527 (2006).