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Theoretical and Computational Chemistry at the Molecular and Nano Scales The focus of our research is the use of molecular modeling tools to understand and predict the thermodynamic and transport properties of complex fluids, nanomaterials, and biological systems. These tools include molecular dynamics and Monte Carlo simulations and molecular theory.
Current projects include: 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 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 chemical 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 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 design of more efficient and active cellulases. Selected Publications O. A. Mazyar, G. Pan, and C. McCabe. Transient time correlation function calculation of the viscosity of a molecular fluid at low shear rates: a comparison of stress tensors. Molecular Physics. 2009, 107 (14): 1423-1429. L. Zhong, J. F. Matthews, M. F. Crowley, T. Rignall, C. Talon, J. M. Cleary, R. C. Walker, G. Chukkapalli, C. McCabe, M. R. Nimlos, C. L. Brooks, M. E. Himmel, and J. W. Brady. Interactions of the Complete Cellobiohydrolase I from Trichoderma reesei with Microcrystalline Cellulose Ib. Cellulose. 2008, 15(2): 261-273. X. Zhao, T. R. Rignall, C. McCabe, W. S. Adney, and M. E. Himmel. Energy Storage Mechanism of the Trichoderma reesei Cel7A I Linker Peptide from Molecular Dynamics Simulation. Chemical Physics Letters. 2008, in press 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. 2007, 111(11): 2856-2863. 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. 2007, 126(24): 4503. 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. 2007, 127: 114102. 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. 2007, 111: 3577-3584. Y. Peng and C. McCabe. Molecular Simulation and Theoretical Modeling of Polyhedral Oligomeric Silsesquioxanes. Molecular Physics. 2007, 150 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. 2006, 125: 104504. Specialties
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Vanderbilt University Department of Chemistry |
Associate Professor of Chemical Engineering & Chemistry