P. Morgado, C. M. C. Laginhas, J. B. Lewis, L. F. G. Martins, C. McCabe, and E. J. M. Filipe, “Viscosities of liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants,” Journal of Physical Chemistry B, in press (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).
P. Morgado, H. Rodrigues, F. J. Blas, C. McCabe, and E. J. M. Filipe, “Perfluoroalkanes and Perfluoroalkylalkane surfactants in solution: partial molar volumes in n-octane and hetero-SAFT-VR modelling,” Fluid Phase Equilibria, 306, 76-81 (2011).
B. D. Booth, S. G. Vilt, J. B. Lewis, J. L. Rivera, E. A. Buehler, C. McCabe, and G. K. Jennings, “Tribological Durability of Silane Monolayers on Silicon,” Langmuir, 27 (10), 5909–5917 (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).
S. G. Vilt, N. Martin, C. McCabe, and G. K. Jennings, “Frictional Performance of Silica Microspheres,” Tribology International, 44 (2), 180-186 (2011).
K. Tochigi, T. Namae, H. Matsuda, K. Kurihara, M. C. dos Ramos and C. McCabe, “Measurement and Correlation of High-Pressure Vapor-Liquid Equilibria for Carbon Dioxide + n-Octanol, Methanol, Ethanol Systems,” Journal of Supercritical Fluids, 55 (2) 682-689 (2010).
R. Bonifácio, L. Martins, C. McCabe, and E. Filipe, “On the Behaviour of Solutions of Xenon In Liquid N-Alkanes: Solubility of Xenon in n-Pentane and n-Hexane,” Journal of Physical Chemistry B, 114, 15897-15904 (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).
K. R. Hadley and C. McCabe, “A Structurally Relevant Coarse-Grained Model for Cholesterol,” Biophysical Journal, 99, 2896-2905 (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 Coarse-Grained Model for Amorphous and Crystalline Fatty Acids,” Journal of Chemical Physics, 132, 134505 (2010). Selected for inclusion in the Virtual Journal of Biological Physics Research.
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).
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).
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).
B. D. Booth, S. Vilt, C. McCabe, and G. K. Jennings, “Tribology of Monolayer Films: Comparison between n-Alkanethiols on Gold and n-Alkyl Trichlorosilanes on Silicon,” Langmuir, 25 (17),9995–10001 (2009).
P. S. Redmill, S. C. Capps, P. T. Cummings, and C. McCabe, “A molecular dynamics study of the Gibbs free energy of solvation of fullerene particles in octanol and water,” Carbon, 47 2865 – 2874 (2009).
S. G. Vilt, Z. Leng, B. D. Booth, C. McCabe, and G. K. Jennings, “Surface and Frictional Properties of Two-Component Alkylsilane Monolayers and Hydroxyl-Terminated Monolayers on Silicon,” Journal of Physical Chemistry C, 113 (33), 14972–14977 (2009).
O. A. Mazyar, G. K. Jennings, and C. McCabe, “Frictional Dynamics of Alkylsilane Monolayers on SiO2: Effect of 1-n-butyl-3-methylimidazolium Nitrate as a Lubricant,” Langmuir, 25(9), 5103–5110 (2009).
O. A. Mazyar, G. Pan and C. McCabe, “Comparison of the Molecular and Atomic Stress Tensors in the Prediction of the Viscosity of n-Decane at Experimentally Accessible Shear Rates with the Transient Time Correlation Function Method,” Molecular Physics, 107(14) 1423-1429 (2009).
Y. Peng, K. D. Goff, M. C. dos Ramos and C. McCabe, “Developing a Group Contribution based hetero-SAFT-VR Equation of State,” Fluid Phase Equilibria, 277 131-144 (2009).
A. M. Cione, O. A. Mazyar, B. D. Booth, C. McCabe, and G. K. Jennings, Deposition and Wettability of [bmim] [triflate] on Self-Assembled Monolayers,” Journal of Physical Chemistry C, 113 (6), 2384-2392 (2009).
M. C. dos Ramos, K. D. Goff, H. G. Zhao and C. McCabe, “Modeling the Phase Behaviour of H2S + n-Alkane Binary Mixtures Using the SAFT-VR+D Approach,” Journal of Physical Chemistry B, 112 (31) 9417-9427 (2008).
X. Zhao, T. R. Rignall, C. McCabe, W. S. Adney, M. E. Himmel, “Energy Storage Mechanism of the Trichoderma reesei Cel7A I Linker Peptide from Molecular Dynamics Simulation,” Chemical Physics Letters, 460 284-288 (2008).
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, (15) 261-273 (2008).
P. Morgado, R. Tomás, H. G. Zhao, M. C. dos Ramos, F. J. Blas, C. McCabe and E. J. M. Filipe, “Solution Behaviour of Perfluoroalkanes and Perfluoroalkylalkane Surfactants in n-octane,” Journal of Physical Chemistry C, 111 (43), 15962 -15968, (2007).
A. Striolo, C. McCabe, P. T. Cummings, E. R. Chan and S. C. Glotzer, “Aggregation of POSS monomers in Liquid Hexane: A Molecular-simulation Study,” Journal of Physical Chemistry B, 111, 12248 (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).
H. G. Zhao, Y. Ding and C. McCabe, “Phase behavior of dipolar associating fluids from the SAFT-VR+D equation of state,” Journal of Chemical Physics, 127(8) 4514 (2007)
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).
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).
L. M. B. Dias, E. J. M. Filipe, C. McCabe T. Cordeiro, and J. Calado, “Liquid Mixtures of Xenon with Fluorinated Species: Xenon + Sulfur Hexafluoride, Journal of Physical Chemistry B, 111, 5284-5289 (2007).
Y.Peng and C. McCabe, "Molecular simulation and theoretical modeling of polyhedral oligomeric silsesquioxanes," Molecular Physics, 105, 261-272 (2007).
P. Morgado, H. Zhao, F. Blas, C. McCabe, L. P. N. Rebelo, E. J. M. Filipe, “Liquid Phase Behavior of Perfluoroalkylalkane Surfactants,” Journal of Physical Chemistry B, 111(11), 2856-2863 (2007).
A. Martinez, M. Castro, C. McCabe and A. Gil-Villegas, “Predicting adsorption isotherms using a 2D SAFT-VR approach,” Journal of Chemical Physics, 126(7) 4707 (2007).
L. Sun, H. Zhao and C. McCabe, “Phase Equilibria of Gas Condensates and Light Petroleum Fractions from the SAFT-VR Approach,” AIChE Journal, 53(3) 720-731 (2007).
A. Martinez, M. Castro, C. McCabe and A. Gil-Villegas, “Predicting adsorption isotherms using a 2D SAFT-VR approach,” Journal of Chemical Physics, 126(7) 4707 (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).
H. Zhao, P. Morgado, A. Gil-Villegas and C. McCabe, “Predicting the Phase Behavior of Nitrogen + n-Alkanes from the SAFT-VR Approach for Enhanced Oil Recovery: Examining the Effect of the Quadrupole Moment,” Journal of Physical Chemistry B, 110 (47) 24083-24092 (2006).
H. 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(10) 4504 (2006).
A. Striolo, C. McCabe and P. T. Cummings, “Organic-Inorganic Telechelic Molecules: Solution Properties from Simulations” Journal of Physical Chemistry B, 125, 104504 (2006).
Y. Peng, H. Zhao and C. McCabe, “Diblock Chain Fluids from Simulation and the Heteronuclear Statistical Associating Fluid Theory for Potentials of Variable Range,” Molecular Physics, 104(4), 571-586 (2006).
T. C. Ionescu, F. Qi, C. McCabe, A. Striolo, J. Kieffer and P. T. Cummings, “Evaluation of Force Fields for Molecular Simulation of Polyhedral Oligomeric Silsesquioxanes,” Journal of Physical Chemistry B, 110, 2502 - 2510 (2006).
A. Striolo, C. McCabe and P. T. Cummings, “Effective Interactions between Polyhedral Oligomeric Silsesquioxanes Dissolved in normal Hexadecane from Molecular Simulation,” Macromolecules, 38, 8950 - 8959 (2005).
A. Striolo, C. McCabe and P. T. Cummings, “Thermodynamic and Transport Properties of Polyhedral Oligomeric Sislesquioxanes in Poly(Dimethyl Siloxane),” Journal of Physical Chemistry B, 109 14300 - 14307 (2005).
L. Sun, H. Zhao, S. B. Kiselev and C. McCabe, “Predicting Mixture Phase Equilibria and Critical Behavior using the SAFT-VRX Approach,” Journal of Physical Chemistry B, 109, 9047-9058 (2005).
P. Morgado, C. McCabe and E. J. M. Filipe, “Modelling the phase behaviour and excess properties of alkane + perfluoroalkane binary mixtures with the SAFT-VR approach,” Fluid Phase Equilibria, 228–229, 389–393 (2005).
L. Sun, H. Zhao, S. B. Kiselev and C. McCabe, “Application of SAFT-VRX to Binary Phase Behaviour: Alkanes,” Fluid Phase Equilibria, 228–229, 275–282 (2005).
G. Pan, J. F. Ely, C. McCabe and D. Isbister, “Operator splitting algorithm for iso-kinetic SLLOD molecular dynamics,” Journal of Chemical Physics, 122, 9, 4114 (2005).
J. L. Rivera, C. McCabe and P. T. Cummings, “The oscillatory damped behavior of incommensurate double-walled carbon nanotubes,” Nanotechology, 16 186-198 (2005).C. McCabe, S. C. Glotzer, J. Kieffer, M. Neurock and P. Cummings, “Multiscale Simulation of the Synthesis, Assembly and Properties of Nanostructured Organic/Inorganic Hybrid Materials,” Journal of Theoretical and Computational Nanoscience, 1(4), 265-279 (2004).
Y. V. Kalyuzhnyi, C. McCabe, E. Whitebay and P. T. Cummings, “Equation of state and liquid-vapor equilibria of one- and two-Yukawa hard-sphere chain fluids: theory and simulation”, Journal of Chemical Physics, 121(16), 8128 - 8137 (2004).
L. M. B. Dias, E. J. M. Filipe, C. McCabe and J. C. G. Calado, “Thermodynamics of Liquid Mixtures of Xenon with Alkanes: Xenon + Methane,” Journal of Physical Chemistry B, 108, 7377-7381 (2004).
M.-J. Lee, C. McCabe, P. T. Cummings, “Square-Well Chain Molecules: A Semi-Empirical Equation of State and Monte Carlo Simulation Data,” Fluid Phase Equilibria, 221, 63-72 (2004).
S. Bair and C. McCabe, “A Study of Mechanical Shear Bands in Liquids at High-Pressure,” Tribology International, 37(10) 783-789 (2004).
C. McCabe and S. B. Kiselev, "Application of Crossover Theory to the SAFT-VR Equation of State: SAFT-VRX for Pure Fluids," Industrial & Engineering Chemistry Research, 43, 2839-285 (2004)
C. McCabe and S. B. Kiselev, "A Crossover SAFT-VR Equation of State for Pure Fluids: Preliminary Results for Light Hydrocarbons,” Fluid Phase Equilibria, 219, 3-9 (2004).
C. McCabe, D. Bedrov, O. Borodin, G. D. Smith and P. T. Cummings, "Transport Properties of Perfluoroalkanes Using Molecular Dynamics Simulation: Comparison of United and Explicit Atom Models," Industrial & Engineering Chemistry Research, 42, 6956-6961 (2003).
C. McCabe, A. Galindo and P. T. Cummings, “On the Anomalies in the Solubility of Alkanes in Near-Critical Water,” Journal of Physical Chemistry B, 107, 12307-12314 (2003).
H.-C. Li, C. McCabe, S. T. Cui, P. T. Cummings, and H. D. Cochran, “Development of a Force Field for Molecular Simulation of the Phase Equilibria of Perfluoroethers,” Molecular Physics, 101, 2157-2169 (2003)
J. L. Rivera, C. McCabe, and P. T. Cummings, “Double Walled Carbon Nanotubes under Extension: A Simple Nanoscale Damped Oscillator," Nano Letters, 3, 1001-1005 (2003).
J. C. Pàmies, C. McCabe, P. T. Cummings, and L. F. Vega, “Coexistence Densities of Methane and Propane by Quench Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations,” Molecular Simulation, 29, 463-470 (2003).
S. T. Cui, C. McCabe, P. T. Cummings, and H. D. Cochran, “Nano-Rheology of n-Dodecane Confined between Planar Surfaces: Simulation and Experiment,” Journal of Chemical Physics, 118, 8941-8944 (2003).
L. M. B. Dias, R P. Bonifácio, E. J. M. Filipe, J. C. G. Calado, C. McCabe and G. Jackson, “Thermodynamics of Liquid Mixtures of Butane with Boron Trifluoride (BF3),” Fluid Phase Equilibria, 205, 163-170 (2003)
J. L. Rivera, C. McCabe, and P. T. Cummings, “Molecular Simulations of Liquid-Liquid Interfacial Properties: Water / N-Alkane and Water + Methanol / N-Alkane Systems," Physical Review E, 67, article number 011603 (2003).
J. L. Rivera, C. McCabe, and P. T. Cummings, “Layering Behavior and Axial Phase Equilibria of Pure Water and Water + Carbon Dioxide Inside Single Carbon Nanotubes,” Nano Letters, 2, 1427-1431 (2002).
S. Bair, C. McCabe, and P. T. Cummings, "Calculation of Viscous EHL Traction for Squalane Using Molecular Simulation and Rheometry,” Tribology Letters, 13, 251-253 (2002).
R P. Bonifácio, E. J. M. Filipe, C. McCabe, M. F. Costa Gomes, A. A. H. Pádua, "Predicting the solubility of xenon in n-hexane and n-perfluorohexane: a simulation and theoretical study," Molecular Physics, 100, 2547-2553 (2002).
Y. V. Kalyuzhnyi, C. McCabe, P. T. Cummings and G. Stell, “Structural and thermodynamic properties of a multicomponent freely-jointed hard-sphere multi-Yukawa chain fluid,” Molecular Physics, 100, 2499-2517 (2002).
E. J. M. Filipe, L. M. B. Dias, J. C. G. Calado, C. McCabe and G. Jackson, "Is xenon an enobled alkane?" Physical Chemistry Chemical Physics, 4, 1618-1621 (2002).
C. McCabe, C. W. Manke and P. T. Cummings, “Predicting the Newtonian Viscosity of Complex Fluids from High Strain Rate Molecular Simulations”, Journal of Chemical Physics, 116, 3339–3343 (2002).
S. Bair, C. McCabe, and P. T. Cummings, "Comparison of Non-Equilibrium Molecular Dynamics with Experimental Measurements in the Nonlinear Shear-Thinning Regime", Physical Review Letters, 88, article number 058302 (2002).
H.-C. Li, C. McCabe, S. T. Cui, P. T. Cummings, and H. D. Cochran, “Development of a Force Field for Molecular Simulation of the Phase Equilibria of Perfluoro-Methyl-Propyl Ether,” Molecular Physics, 100, 265-272 (2002).
S. Furukawa, C. McCabe, P. T. Cummings, T. Nitta, “Non-equilibrium molecular dynamics simulation studies on the behavior of hydrocarbon-isomers in silicalite,” Fluid Phase Equilibria, 194, 309–317 (2002).
C. McCabe, Y. V. Kalyuzhnyi and P. T. Cummings, “Thermodynamic Properties of Freely-Jointed Hard-Sphere Multi-Yukawa Chain Fluids: Theory and Simulation,” Fluid Phase Equilibria, 194, 185-196 (2002).
C. McCabe, A. Galindo, M. N. Garcia-Lisbona and G. Jackson, “Examining the Adsorption (vapor-liquid equilibrium) of Small Hydrocarbons on Low Density Polyethylene with the SAFT-VR Approach,” Industrial & Engineering Chemistry Research,40, 3835-3842 (2001).
C. McCabe, L. M. B. Dias, E. J. M. Filipe, G. Jackson, “On the liquid mixtures of xenon, alkanes and perfluoroalkanes,” Physical Chemistry Chemical Physics, 3, 2852-2855 (2001).
C. McCabe, D. Bedrov, G. D. Smith, and P. T. Cummings, “Discriminating Between Correlated Experimental Viscosity Data Using Molecular Simulation,” Industrial & Engineering Chemistry Research, 40, 473-475 (2001).
C. McCabe, S. T. Cui, and P. T. Cummings, “Characterizing the Viscosity-Temperature Dependence of Lubricants by Molecular Simulation,” Fluid Phase Equilibria, 183, 363-370 (2001).
C. McCabe, S. T. Cui, P. T. Cummings, Peter A. Gordon, and Roland B. Saeger, “Examining the Rheology of 9-Octylheptadecane to Giga-Pascal Pressures,” Journal of Chemical Physics, 114, 1887-1891 (2001).
E. J. M. Filipe, L. F. G. Martins, J. C. G. Calado, C. McCabe and G. Jackson, “Thermodynamics of Liquid Mixtures of Xenon With Alkanes: Xenon + Butane and Xenon + i-Butane,” Journal of Physical Chemistry B, 104, 1322-1325 (2000).
E. J. M. Filipe, E. J. S. Gomes de Azevedo, L. F. G. Martins, V. A. M. Soares, J. C. G. Calado, C. McCabe and G. Jackson, “Thermodynamics of Liquid Mixtures of Xenon With Alkanes: Xenon + Ethane and Xenon + Propane,” Journal of Physical Chemistry B, 104, 1315-1321 (2000).
C. McCabe and G. Jackson, ‘SAFT-VR Modeling of the Phase Equilibrium of Long-Chain n-Alkanes,” Physical Chemistry Chemical Physics, 1, 2057-2064 (1999).
C. McCabe, A. Gil-Villegas, G. Jackson, and F. Del Rio, “The Thermodynamics of Heteronuclear Molecules Formed From Bonded Square-Well (BSW) Segments Using the SAFT-VR Approach,” Molecular Physics, 97, 551-558 (1999).
C. McCabe, A. Gil-Villegas, and G. Jackson, “Gibbs Ensemble Computer Simulation And SAFT-VR Theory of Non-Conformal Square-Well Monomer-Dimer Mixtures,” Chemical Physics Letters, 303, 27-36 (1999).
C. McCabe, A. Galindo, A. Gil-Villegas, and G. Jackson, “Predicting the High-Pressure Phase Equilibria of Binary Mixtures of Perfluoro-n-Alkanes + n-Alkanes Using The SAFT-VR Approach,” Journal of Physical Chemistry B, 102, 8060-8069 (1998).
C. McCabe, A. Gil-Villegas, and G. Jackson, “Predicting the High-Pressure Phase Equilibria of Methane + n-Hexane Using the SAFT-VR Approach,” Journal of Physical Chemistry B, 102, 4183-4188 (1998).
C. McCabe, A. Galindo, A. Gil-Villegas, and G. Jackson, “Predicting the high-pressure phase equilibria of binary mixtures of n-alkanes with the SAFT-VR approach,” International Journal of Thermophysics, 19, 1511-1522 (1998).
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