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.
1. T. C. Moore, C. R. Iacovella, C. McCabe, “Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion,” Journal of Chemical Physics, 140 224104 (2014).
2. P. Morgado, G. Das, C. McCabe, and E. J. M. Filipe, “Vapour pressure of perfluoroalkyl alkanes: The role of the dipole,” Journal of Physical Chemistry B, 119(4) 1623-1632 (2015).
3. C. Klein, C. R. Iacovella, C. McCabe, and P. T. Cummings, “Tunable Transition from Hydration to Monomer-Supported Lubrication in Zwitterionic Monolayers,” Softmatter, 11(17) 3340-3346 (2015).
4. J. Black, C. R. Iacovella, P. T. Cummings, and C. McCabe, “Molecular Dynamics Study of Alkylsilane Monolayers on Realistic Amorphous Silica Substrates,” Langmuir, 31(10) 3086–3093 (2015).
5. L. Gai, C.R. Iacovella, C. McCabe, and P.T. Cummings, “Examination of the Phase Transition Behavior of Nano-confined Fluids by Statistical Temperature Molecular Dynamics,” Journal of Chemical Physics, 143, 054504 (2015).
6. J.D. Haley, C. R. Iacovella, C. McCabe, and P. T. Cummings, “Examining the Aggregation Behavior of Polymer Grafted Nanoparticles using Molecular Simulation and Theory,” Journal of Chemical Physics, 143, 054904 (2015).
7. G. Das, S. Hlushak, M. C. dos Ramos, and C. McCabe, “Prediction of thermodynamic properties and dielectric behavior of electrolyte solutions using SAFT-VR+DE equation of state,” AIChE Journal, 61(9) 3053-3072 (2015).
8. J. D. Haley and C. McCabe, “Predicting the Phase Behavior of Fatty Acid Methyl Esters and their Mixtures Using the GC-SAFT-VR Approach,” Fluid Phase Equilibria, 411 43-52 (2016).
9. G. Das, S. Hlushak, and C. McCabe, “A SAFT-VR+DE equation of state based approach for the study of mixed dipolar solvent electrolytes,” Fluid Phase Equilibria, 416 72-82 (2016).
10. A. Z. Summers, C. R. Iacovella, M. R. Billingsley, S. T. Arnold, P. T. Cummings and C. McCabe, “Investigating the Shear-Induced Wear of Alkylsilane Monolayers through Molecular Dynamics Simulation,” Langmuir, 32(10) 2348-2359 (2016).
11. W.L. Roussell, C. Klein, C.R. Iacovella, P.T. Cummings, and C. McCabe, "Molecular Origins of the Ultra-Low Friction Exhibited by Biocompatible Zwitterionic Polymer Brushes," Young Scientist, May (2016).
12. G. M. C. Silva, P. Morgado, J. D. Haley, V. M. T. Montoya, C. McCabe, L. F. G. Martins and E. J. M. Felipe, “Vapor pressure and liquid density of fluorinated alcohols: experimental, simulation and GC-SAFT-VR predictions,” Fluid Phase Equilibria, 425 297-304 (2016).
13. R. Hartkamp, C. R. Iacovella, M. Thompson, P. Bulsara, D. J. Moore and C. McCabe, “Investigating the Structure of Multicomponent Gel Phase Lipid Bilayers,” Biophysical Journal, 111(4) 813-823 (2016).
14. T. C. Moore, C. R. Iacovella, R. Hartkamp, A. L. Bunge, and C. McCabe, “A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS,” Journal of Physical Chemistry B, 120(37) 9944-9958 (2016).
15. R. Hartkamp, C. R. Iacovella, M. Thompson, P. Bulsara, D. J. Moore and C. McCabe, “Structural Properties of Phospholipid-based Bilayers with Long-Chain Alcohol Molecules in the Gel Phase,” Journal of Physical Chemistry B, 120, 12863–12871 (2016).
16. J. D. Haley and C. McCabe, “Predicting the Phase Behavior of Fluorinated Organic Molecules Using the GC-SAFT-VR Approach,” Fluid Phase Equilibria, 440 111-121 (2017).
17. J. D. Haley and C. McCabe, “Modeling Organic Sulfur Molecules with a Group Contribution Based Statistical Associating Fluid Theory Approach (GC-SAFT-VR),” Fluid Phase Equilibria, 446 46-54 (2017).
18. J. E. Black, G. M. C. Silva, C. Klein, C. R. Iacovella, P. Morgado, L. F. G. Martins, E. J. M. Felipe, and C. McCabe. “Perfluoropolyethers: Development of an All-Atom Force Field for Molecular Simulations and Validation with New Experimental Vapor Pressures and Densities” Journal of Physical Chemistry B, 121 6588-6600 (2017).
19. G. Das, C. McCabe, “On thermodynamic properties of mixed solvent electrolyte (MSE) systems using modified SAFT-VR+DE equation of state,” Fluid Phase Equilibria, in press (2017).
20. T. C. Moore, C. R. Iacovella, A. C. Leonhard, A. L. Bunge, and C. McCabe, “Molecular Dynamics Simulations of Stratum Corneum Lipid Mixtures: A Multiscale Perspective, Biochemical and Biophysical Research Communications, in press (2017) [Invited]
21. T. C. Moore, R. Hartkamp, C. R. Iacovella, A. L. Bunge, and C. McCabe, “The Influence of Ceramide Tail Length on the Structure of Bilayers Composed of Stratum Corneum Lipids,” Biophysical Journal, in press (2017).