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McCabe, Clare M.
Professor of Chemical and Biomolecular Engineering
Professor of Chemistry

Research Information

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 as well as molecular theory.

Molecular Modeling of Lipid Self-Assembly. Molecular simulation is the ideal tool with which to provide insight into the self-assembly processes of biological systems. In particular we are interested in skin lipids and understanding how and why these molecules assemble into the structures observed through microscopy and biophysical measurements. If we can elucidate the role of normal and abnormal lipid composition on lipid organization and, in turn, on skin barrier function, then we have a molecular basis for breaching the barrier in a controlled manner to deliver drugs more effectively across the skin and for developing treatment strategies to restore barrier function in diseased skin.  

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.

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.


Selected Publications

Frictional performance of silica microspheres. Vilt, SG; Martin, N; McCabe, C; Jennings, GK, TRIBOLOGY INTERNATIONAL, 44, 180-186 , (2011)

A course-grained model for amorphous and crystalline fatty acids. Hadley, KR; McCabe, C, JOURNAL OF CHEMICAL PHYSICS, 132, 134505 , (2010)

A Structurally Relevant Coarse-Grained Model for Cholesterol. Hadley, KR; McCabe, C, BIOPHYSICAL JOURNAL, 99, 2896-2905 , (2010)

Measurement and prediction of high-pressure vapor-liquid equilibria for binary mixtures of carbon dioxide plus n-octane, methanol, ethanol, and perfluorohexane. Tochigi, K; Namae, T; Suga, T; Matsuda, H; Kurihara, K; dos Ramos, MC; McCabe, C, JOURNAL OF SUPERCRITICAL FLUIDS, 55, 682-689 , (2010)

Modeling the phase behavior, excess exthalpies and Henry's constants of the H(2)O+H(2)S binary mixture using the SAFT-VR plus D approach. dos Ramos, MC; McCabe, C, FLUID PHASE EQUILIBRIA, 290, 137-147 , (2010)

Molecular Dynamics Study of the Behavior of Selected Nanoscale Building Blocks in a Gel-Phase Lipid Bilayer. Redmill, PS; McCabe, C, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 9165-9172 , (2010)

On the Behavior of Solutions of Xenon in Liquid n-Alkanes Solubility of Xenon in n-Pentane and n-Hexane. Bonifacio, RPMF; Martins, LFG; McCabe, C; Filipe, EJM, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 15897-15904 , (2010)

On the investigation of coarse-grained models for water: balancing computational efficiency and the retention of structural properties. Hadley, KR; McCabe, C, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 4590-4599 , (2010)

Predicting the phase behavior of polymer systems with the GC-SAFT-VR approach. Peng, Y; Goff, KD; dos Ramos, MC; McCabe, C, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 49, 1378-1394 , (2010)

Special Issue: Ionic Liquids Preface. McCabe, C; Peters, CJ, FLUID PHASE EQUILIBRIA, 294, VI-VI , (2010)

The O-Glycosylated Linker from the Trichoderma reesei Family 7 Cellulase Is a Flexible, Disordered Protein. Beckham, GT; Bomble, YJ; Matthews, JF; Taylor, CB; Resch, MG; Yarbrough, JM; Decker, SR; Bu, LT; Zhao, XC; McCabe, C; Wohlert, J; Bergenstrahle, M; Brady, JW; Adney, WS; Himmel, ME; Crowley, MF, BIOPHYSICAL JOURNAL, 99, 3773-3781 , (2010)

A molecular dynamics study of the Gibbs free energy of solvation of fullerene particles in octanol and water. Redmill, PS; Capps, SL; Cummings, PT; McCabe, C, CARBON, 47, 2865-2874 , (2009)

Deposition and Wettability of [bmim][triflate] on Self-Assembled Monolayers. Cione, AM; Mazyar, OA; Booth, BD; McCabe, C; Jennings, GK, JOURNAL OF PHYSICAL CHEMISTRY C, 113, 2384-2392 , (2009)

Developing a predictive group-contribution-based SAFT-VR equation of state. Peng, Y; Goff, KD; dos Ramos, MC; McCabe, C, FLUID PHASE EQUILIBRIA, 277, 131-144 , (2009)

Frictional Dynamics of Alkylsilane Monolayers on SiO2: Effect of 1-n-Butyl-3-methylimidazolium Nitrate as a Lubricant. Mazyar, OA; Jennings, GK; McCabe, C, LANGMUIR, 25, 5103-5110 , (2009)

Surface and Frictional Properties of Two-Component Alkylsilane Monolayers and Hydroxyl-Terminated Monolayers on Silicon. Vilt, SG; Leng, ZW; Booth, BD; McCabe, C; Jennings, GK, JOURNAL OF PHYSICAL CHEMISTRY C, 113, 14972-14977 , (2009)

Transient time correlation function calculation of the viscosity of a molecular fluid at low shear rates: a comparison of stress tensors. Mazyar, OA; Pan, G; McCabe, C, MOLECULAR PHYSICS, 107, 1423-1429 , (2009)

Tribology of Monolayer Films: Comparison between n-Alkanethiols on Gold and n-Alkyl Trichlorosilanes on Silicon. Booth, BD; Vilt, SG; McCabe, C; Jennings, GK, LANGMUIR, 25, 9995-10001 , (2009)

Interactions of the complete cellobiohydrolase I from Trichodera reesei with microcrystalline cellulose I beta. Zhong, L; Matthews, JF; Crowley, MF; Rignall, T; Talon, C; Cleary, JM; Walker, RC; Chukkapalli, G; McCabe, C; Nimlos, MR; Brooks, CL; Himmel, ME; Brady, JW, CELLULOSE, 15, 261-273 , (2008)

Modeling the phase behavior of H2S+n-alkane binary mixtures using the SAFT-VR+D approach. dos Ramos, MC; Goff, KD; Zhao, HG; McCabe, C, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 9417-9427 , (2008)

Molecular simulation evidence for processive motion of Trichoderma reesei Cel7A during cellulose depolymerization. Zhao, X; Rignall, TR; McCabe, C; Adney, WS; Himmel, ME, CHEMICAL PHYSICS LETTERS, 460, 284-288 , (2008)

Ab initio analysis of the structural properties of alkyl-substituted polyhedral oligomeric silsesquioxanes. Li, HC; Lee, CY; McCabe, C; Striolo, A; Neurock, M, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 3577-3584 , (2007)

Aggregation of POSS monomers in liquid hexane: A molecular-simulation study. Striolo, A; McCabe, C; Cummings, PT; Chan, ER; Glotzer, SC, JOURNAL OF PHYSICAL CHEMISTRY B, 111, 12248-12256 , (2007)

Coarse-grained force field for simulating polymer-tethered silsesquioxane self-assembly in solution. Chan, ER; Striolo, A; McCabe, C; Cummings, PT; Glotzer, SC, JOURNAL OF CHEMICAL PHYSICS, 127, 114102 , (2007)

Development of an equation of state for electrolyte solutions by combining the statistical associating fluid theory and the mean spherical approximation for the nonprimitive model. Zhao, HG; dos Ramos, MC; McCabe, C, JOURNAL OF CHEMICAL PHYSICS, 126, 244503 , (2007)

Liquid mixtures of xenon with fluorinated species: Xenon plus sulfur hexafluoride. Dias, LMB; Filipe, EJM; McCabe, C; Cordeiro, T; Calado, JCG, JOURNAL OF PHYSICAL CHEMISTRY B, 111, 5284-5289 , (2007)

Liquid phase behavior of perfluoroalkylalkane surfactants. Morgado, P; Zhao, HG; Blas, FJ; McCabe, C; Rebelo, LPN; Filipe, EJM, JOURNAL OF PHYSICAL CHEMISTRY B, 111, 2856-2863 , (2007)

Molecular simulation and theoretical modeling of polyhedral oligomeric silsesquioxanes. Peng, Y; McCabe, C, MOLECULAR PHYSICS, 105, 261-272 , (2007)

Phase behavior of dipolar associating fluids from the SAFT-VR+D equation of state. Zhao, H; Ding, Y; McCabe, C, JOURNAL OF CHEMICAL PHYSICS, 127, 084514 , (2007)

Predicting adsorption isotherms using a two-dimensional statistical associating fluid theory. Martinez, A; Castro, M; McCabe, C; Gil-Villegas, A, JOURNAL OF CHEMICAL PHYSICS, 126, 074707 , (2007)

Predicting the phase epuilibria of petroleum fluids with the SAFT-VR approach. Sun, LX; Zhao, HG; McCabe, C, AICHE JOURNAL, 53, 720-731 , (2007)

Solution Behavior of perfluoroalkanes and perfluoroalkylalkane surfactants in n-octane. Morgado, P; Tomas, R; Zhao, H; dos Ramos, AC; Blas, FJ; McCabe, C; Filipe, EJM, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 15962-15968 , (2007)

Third foundations of Molecular Modeling and Simulation conference FOMMS 2006. McCabe, C; Golab, JT; Cummings, PT, MOLECULAR SIMULATION, 33, 277-277 , (2007)

Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006 - Semiahmoo Resort, Blaine, WA USA 9-14 July 2006 - Foreword. McCabe, C; Golab, JT; Cummings, PT, MOLECULAR PHYSICS, 105, 137-137 , (2007)

Evaluation of force fields for molecular simulation of polyhedral oligomeric silsesquioxanes. Ionescu, TC; Qi, F; McCabe, C; Striolo, A; Kieffer, J; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 2502-2510 , (2006)

On the thermodynamics of diblock chain fluids from simulation and heteronuclear statistical associating fluid theory for potentials of variable range. Peng, Y; Zhao, HG; McCabe, C, MOLECULAR PHYSICS, 104, 571-586 , (2006)

Organic-inorganic telechelic molecules: Solution properties from simulations. Striolo, A; McCabe, C; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 125, 104904 , (2006)

Phase behavior of dipolar fluids from a modified statistical associating fluid theory for potentials of variable range. Zhao, HG; McCabe, C, JOURNAL OF CHEMICAL PHYSICS, 125, 104504 , (2006)

Predicting the phase behavior of nitrogen plus n-alkanes for enhanced oil recovery from the SAFT-VR approach: Examining the effect of the quadrupole moment. Zhao, HG; Morgado, P; Gil-Villegas, A; McCabe, C, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 24083-24092 , (2006)

Prediction of viscosity for molecular fluids at experimentally accessible shear rates using the transient time correlation function formalism. Pan, G; McCabe, C, JOURNAL OF CHEMICAL PHYSICS, 125, 194527 , (2006)

Application of SAFT-VRX to binary phase behaviour: alkanes. Sun, LX; Zhao, HG; Kiselev, SB; McCabe, C, FLUID PHASE EQUILIBRIA, 228, 275-282 , (2005)

Effective interactions between polyhedral oligomeric sislesquioxanes dissolved in normal hexadecane from molecular simulation. Striolo, A; McCabe, C; Cummings, PT, MACROMOLECULES, 38, 8950-8959 , (2005)

Modelling the phase behaviour and excess properties of alkane plus perfluoroalkane binary mixtures with the SAFT-VR approach. Morgado, P; McCabe, C; Filipe, EJM, FLUID PHASE EQUILIBRIA, 228, 389-393 , (2005)

Multiscale modeling and simulation of polymer-tethered silsesquioxane assemblies. Chan, ER; Zhang, X; Lee, CY; Neurock, M; Striolo, A; McCabe, C; Cummings, PT; Kieffer, J; Glotzer, SC, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 230, U1253-U1254 , (2005)

Operator splitting algorithm for isokinetic SLLOD molecular dynamics. Pan, GA; Ely, JF; McCabe, C; Isbister, DJ, JOURNAL OF CHEMICAL PHYSICS, 122, 094114 , (2005)

Predicting mixture phase equilibria and critical behavior using the SAFT-VRX approach. Sun, LX; Zhao, HG; Kiselev, SB; McCabe, C, JOURNAL OF PHYSICAL CHEMISTRY B, 109, 9047-9058 , (2005)

The oscillatory damped behaviour of incommensurate double-walled carbon nanotubes. Rivera, JL; McCabe, C; Cummings, PT, NANOTECHNOLOGY, 16, 186-198 , (2005)

Thermodynamic and transport properties of polyhedral oligomeric sislesquioxanes in poly(dimethylsiloxane). Striolo, A; McCabe, C; Cummings, PT, JOURNAL OF PHYSICAL CHEMISTRY B, 109, 14300-14307 , (2005)

Equation of state and liquid-vapor equilibria of one- and two-Yukawa hard-sphere chain fluids: Theory and simulation. Kalyuzhnyi, YV; McCabe, C; Whitebay, E; Cummings, PT, JOURNAL OF CHEMICAL PHYSICS, 121, 8128-8137 , (2004)

Coexistence densities of methane and propane by canonical molecular dynamics and Gibbs ensemble Monte Carlo simulations. Pamies, JC; McCabe, C; Cummings, PT; Vega, LF, MOLECULAR SIMULATION, 29, 463-470 , (2003)

Molecular dynamics study of the nano-rheology of n-dodecane confined between planar surfaces. Cui, ST; McCabe, C; Cummings, PT; Cochran, HD, JOURNAL OF CHEMICAL PHYSICS, 118, 8941-8944 , (2003)

On the development of a general force field for the molecular simulation of perfluoroethers. Li, HC; McCabe, C; Cui, ST; Cummings, PT; Cochran, HD, MOLECULAR PHYSICS, 101, 2157-2169 , (2003)

Oscillatory behavior of double-walled nanotubes under extension: A simple nanoscale damped spring. Rivera, JL; McCabe, C; Cummings, PT, NANO LETTERS, 3, 1001-1005 , (2003)

Transport properties of perfluoroalkanes using molecular dynamics simulation: Comparison of united- and explicit-atom models. McCabe, C; Bedrov, D; Borodin, O; Smith, GD; Cummings, PT, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 42, 6956-6961 , (2003)

Layering behavior and axial phase equilibria of pure water and water plus carbon dioxide inside single wall carbon nanotubes. Rivera, JL; McCabe, C; Cummings, PT, NANO LETTERS, 2, 1427-1431 , (2002)


Phone: 615-322-6853
Email: c.mccabe@vanderbilt.edu
Website: Click to Visit

 
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