Cornelius Vanderbilt Professor of Engineering
Professor of Chemical and Biomolecular Engineering
Director of Graduate Studies for Chemical and Biomolecular Engineering
Associate Dean for Postdoctoral Affairs, The Graduate School
The focus of our research is the use of molecular modeling to understand and the thermodynamic and transport properties of complex fluids, nanomaterials, and biological systems.
Molecular Modeling of Nanoscale Systems
The sliding contact of two solid surfaces results in friction and wear, the significance of which underscored by the annual cost to the U.S. 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. Through a combined computational and experimental approach in collaboration with Kane Jennings, we are investigating lubrication systems for nano- and micro-electromechanical systems.
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.
Improving the Efficiency of BioFuel Conversion
Biofuels are a very promising component of the alternative energy 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 using molecular simulation to understand the mechanism of 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.
Computational Studies of Skin Lipid Self-Assembly
While much is known about the nature of the skin lipids from extensive experimental studies, a clear understanding of how and why the skin lipids self-assemble into the structures observed through microscopy and biophysical measurements does not yet exist. In order to probe the molecular level arrangement, we are developing molecular based models for the key skin lipids and water to enable us to simulate complex mixed lipid systems and study their structural characteristics on timescales accessible to molecular dynamics simulations.
M. C. dos Ramos and C. McCabe, “Modeling the Phase Behavior, Excess Enthalpies and Henry’s Constants of the H2O + H2S Binary Mixture Using the SAFT-VR+D Approach,” Fluid Phase Equilibria, 290 137-147 (2010).Y. Peng, K. D. Goff, M. C. dos Ramos and C. McCabe, “Predicting the Phase Behavior of Polymer Systems with the GC-SAFT-VR Approach,” Industrial & Engineering Chemistry Research, 49 (3), 1378-1394 (2010).
K. R. Hadley and C. McCabe, “On the Investigation of Coarse-Grained Models for Water: Balancing Computational Efficiency and the Retention of Structural Properties,” Journal of Physical Chemistry B, 114 (13), 4590–4599 (2010).
K. R. Hadley and C. McCabe, “A Coarse-Grained Model for Amorphous and Crystalline Fatty Acids,” Journal of Chemical Physics, 132, 134505 (2010).
P. S. Redmill and C. McCabe, “Molecular Dynamics Study of the Behavior of Selected Nanoscale Building Blocks in a Gel-Phase Lipid Bilayer,” Journal of Physical Chemistry B, 14 (28), 9165–9172 (2010).
K. R. Hadley and C. McCabe, “A Structurally Relevant Coarse-Grained Model for Cholesterol,” Biophysical Journal, 99, 2896-2905 (2010).
G. T. Beckham, Y. J. Bomble, J. F. Matthews, C. B. Taylor, M. G. Resch, J. S. Yarbrough, S. R. Decker, L. Bu, X. C. Zhao, C. McCabe, J. Wohlert, M. Bergenstråhle, J. W. Brady, W. S. Adney, M. E. Himmel, M. F. Crowley, “The O-Glycosylated Linker from the Trichoderma reesei Family 7 Cellulase Is a Flexible, Disordered Protein,” Biophysical Journal, 99, 3773-3781 (2010).
S. G. Vilt, N. Martin, C. McCabe, and G. K. Jennings, “Frictional Performance of Silica Microspheres,” Tribology International, 44 (2), 180-186 (2011).
M. C. dos Ramos and C. McCabe, “On the Prediction of the 1-pentanol + dibutyl ether + n-nonane ternary mixture phase behavior from the GC-SAFT-VR approach,” Fluid Phase Equilibria, 302 (2) 161-168 (2011).
EB. D. Booth, S. G. Vilt, J. B. Lewis, J. L. Rivera, C. McCabe, and G. K. Jennings, “Tribology of Monolayer Films: Durability of n-Alkanethiols on Gold and n-Alkyl Trichlorosilanes on Silicon,” Langmuir, 27 (10), 5909–5917 (2011).
M. C. dos Ramos, J. D. Haley, J. R. Westwood, and C. McCabe, “Extending the GC-SAFT-VR approach to associating functional groups: alcohols, aldehydes, amines and carboxylic acids,” Fluid Phase Equilibria, 306, 97-111 (2011).