Skip to main content

McCabe Group

Publications

  1. C. McCabe, A. Galindo, A. Gil-Villegas, and G. Jackson, “Predicting the high-pr essure phase equilibria of binary mixtures of n-alkanes with the SAFT-VR approach,” International Journal of Thermophysics, 19 1511-1522 (1998).
  2. 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).
  3. 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).
  4. 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).
  5. C. McCabe and G. Jackson, “The Thermodynamics of Heteronuclear Molecules Formed From Bonded Square-Well (BSW) Segments Using the SAFT-VR Approach,” Molecular Physics, 97 551-558 (1999).
  6. 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).
  7. 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).
  8. 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).
  9. 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).
  10. 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).
  11. 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).
  12. 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).
  13. 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).
  14. 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).
  15. 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).
  16. 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).
  17. 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).
  18. 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).
  19. 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).
  20. 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).
  21. 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).
  22. 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).
  23. 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).
  24. 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).
  25. 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).
  26. 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).
  27. 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).
  28. 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).
  29. 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 (2002).
  30. C. McCabe, A. Galindo and P. T. Cummings, “Anomolies in the Solubility of Alkanes in Near-Critical Water,” Journal of Physical Chemistry B, 107 12307-12314 (2003).
  31. 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 Reserach, 42 6956-6961 (2003).
  32. C. McCabe and S. B. Kiselev, “A Crossover SAFT-VR Equation of State for Pure Fluids: Preliinary Results for ight Hydrocarbons,” Fluid Phase Equilibria, 219 3-9 (2004).
  33. 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).
  34. L. M. B. Dias, E. J. M. Filipe, J. C. G. Calado, and C. McCabe, “Thermodynamics of Liquid Mixtures of Xenon with Alkanes: Xenon + Methane,” Journal of Physical Chemistry B, 108 7377-7381 (2004).
  35. 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).
  36. S. Bair and C. McCabe, “A Study of Mechanical Shear Bands in Liquids at High-Pressure,” Tribology International, 37(10) 783-789 (2004).
  37. 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).
  38. 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).
  39. J. L. Rivera, C. McCabe and P. T. Cummings, “The oscillatory damped behavior of incommensurate double-walled carbon nanotubes,” Nanotechology, 16 186-198 (2005).
  40. 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).
  41. 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).
  42. 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).
  43. 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).
  44. A. Striolo, C. McCabe and P. T. Cummings, “Thermodynamic and Transport Properties of Polyhedral Oligomeric Silsesquioxanes in Poly(Dimethyl Siloxane),” Journal of Physical Chemistry B, 109 14300 – 14307 (2005).
  45. A. Striolo, C. McCabe and P. T. Cummings, “Effective Interactions between Polyhedral Oligomeric Sislesquioxanes Dissolved in normal Hexadecane from Molecular Simulation,” Macromolecules, 38, 8950 – 8959 (2005).
  46. 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).
  47. 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).
  48. 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, 104504 (2006).
  49. A. Striolo, C. McCabe and P. T. Cummings, “Organic-Inorganic Telechelic Molecules: Solution Properties from Simulations” Journal of Physical Chemistry B, 125, 104504 (2006).
  50. 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, 24083-24092 (2006).
  51. G. Pan and C. McCabe, “Predicting the Shear Viscosity of n-Decane to Low Shear Rates,” Journal of Chemical Physics, 125, 4527 (2006).
  52. L. Sun, H. Zhao and C. McCabe, “Phase Equilibria of Gas Condensates and Light Petroleum Fractions from the SAFT-VR Approach,” AIChE Journal, 53, 720-731 (2007).
  53. A. Martinez, M. Castro, C. McCabe and A. Gil-Villegas, “Predicting adsorption isotherms using a 2D SAFT-VR approach,” Journal of Chemical Physics, 126, 4707 (2007).
  54. 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).
  55. Y.Peng and C. McCabe, “Molecular simulation and theoretical modeling of polyhedral oligomeric silsesquioxanes,” Molecular Physics, 105, 261-272 (2007).
  56. 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).
  57. 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).
  58. 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).
  59. 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).
  60. 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).
  61. 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).
  62. 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).
  63. 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).
  64. 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).
  65. 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).
  66. 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).
  67. 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).
  68. 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).
  69. 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).
  70. 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).
  71. 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).
  72. 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).
  73. 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).
  74. 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).
  75. 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).
  76. 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.
  77. 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).
  78. K. R. Hadley and C. McCabe, “A Structurally Relevant Coarse-Grained Model for Cholesterol,” Biophysical Journal, 99, 2896-2905 (2010).
  79. 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).
  80. 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).
  81. 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).
  82. C. McCabe and A. Galindo, “SAFT Associating Fluids and Fluid Mixtures,” in Applied Thermodynamics of Fluids; Goodwin, A. R. H. Goodwin, J. V. Sengers, and C. J. Peters, Eds.; Royal Society of Chemistry (2010).
  83. S. G. Vilt, N. Martin, C. McCabe, and G. K. Jennings, “Frictional Performance of Silica Microspheres,” Tribology International, 44 (2), 180-186 (2011).
  84. 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).
  85. 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).
  86. 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).
  87. 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).
  88. 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, 115 (29), 9130–9139 (2011).
  89. P. Morgado, J. B. Lewis, C. M. C. Laginhas, L. F. G. Martins, C. McCabe, F. J. Blas and E. J. M. Filipe, “Systems Involving Hydrogenated and Fluorinated Chains: Volumetric Properties of Perfluoroalkanes and Perfluoroalkylalkane Surfactants,” Journal of Physical Chemistry B, 115 (50), 15013–15023 (2011).
  90. C. M. Payne, Y. J. Bomble, C. B. Taylor, C. McCabe, M. E. Himmel, M. F. Crowley, and G. T. Beckham, “Multiple Functions of Aromatic-Carbohydrate Interactions in a Processive Cellulase Examined with Molecular Simulation,” Journal of Chemical Biology, 286, 41028-41035 (2011).
  91. C. B. Taylor, M. F. Talib, C. McCabe, L.-T. Bu, W. S. Adney, M. E. Himmel, M. F. Crowley, and G. T. Beckham, “Computational Investigation of Glycosylation Effects on a Family 1 Carbohydrate-binding Module,” Journal of Chemical Biology, 287(5) 3147-3155 (2012).
  92. K. R. Hadley and C. McCabe, “A Simulation Study of the Self-Assembly of Coarse-Grained Skin Lipids,” Soft Matter, 8 4802-4814 (2012).
  93. K. R. Hadley and C. McCabe, “Coarse-Grained Molecular Models of Water: A Review,” Molecular Simulation, 38 671-681 (2012).
  94. J. L. Rivera, G. K. Jennings and C. McCabe, “Examining the frictional forces between mixed hydrophobic – hydrophilic alkylsilane monolayers,” Journal of Chemical Physics, 136, 244701 (2012).
  95. S. P. Hlushak, C. McCabe and P. T. Cummings, “Fourier space approach to the classical density functional theory for multi-Yukawa and square-well fluids,” Journal of Chemical Physics, 137(10) 104104 (2012).
  96. J. B. Lewis, S. G. Vilt, J. L. Rivera, G. K. Jennings and C. McCabe, “Frictional Properties of Mixed Fluorocarbon/Hydrocarbon Silane Monolayers: A Simulation Study,” Langmuir, 28(40) 14218 – 14226 (2012).
  97. S. G. Vilt, C. J. Caswell, J. C. Tuberquia, C. McCabe, and G. K. Jennings, “Effect of Roughness on the Microscale Friction of Hydrocarbon Films,” Journal of Physical Chemistry C, 116(41), 21795 – 21801 (2012).
  98. B. D. Booth, N. Martin, E. A. Buehler, C. McCabe, and G. K. Jennings, “Tribological Characterization of Gradient Monolayer Films From Trichlorosilanes On Silicon,” Colloids and Surfaces A, 412 57–63 (2012).
  99. L. Gai, K. Maerzke, P. T. Cummings, and C. McCabe, “A Wang-Landau Study of a Lattice Model for Lipid Bilayer Self-Assembly,” Journal of Chemical Physics, 137(14) 144901 (2012).
  100. K. Maerzke, L. Gai, P. T. Cummings, and C. McCabe, “Incorporating configurational-bias Monte Carlo into the Wang-Landau algorithm for continuous molecular systems,” Journal of Chemical Physics, 137(20) 204105 (2012).
  101. C. B. Taylor, C. M. Payne, M. E. Himmel, M. F. Crowley, C. McCabe, and G. T. Beckham, “Binding Site Dynamics and Aromatic–Carbohydrate Interactions in Processive and Non-Processive Family 7 Glycoside Hydrolases,” Journal of Physical Chemistry B, 117(17) 4924–4933 (2012).
  102. L. Gai, T. Vogel, K. Maerzke, C. R. Iacovella, David P. Landau, P. T. Cummings, and C. McCabe, “Examining the Phase Transition Behavior of Amphiphilic Lipids in Solution Using Statistical Temperature Molecular Dynamics and Replica-Exchange Wang-Landau Methods,” Journal of Chemical Physics, 139, 054505 (2013).
  103. R. D. Chirico, M. Frenkel, J. W. Magee, V. Diky, C. D. Muzny, A. F. Kazakov, K. Kroenlein, I. Abdulagatov, G. R. Hardin, W. E. Acree, J. F. Brenneke, P. L. Brown, P. T. Cummings, T. W. de Loos, D. G. Friend, A. R. H. Goodwin, L. D. Hansen, W. M. Haynes, N. Koga, A. Mandelis, K. N. Marsh, P. M. Mathias, C. McCabe, J. P. O’Connell, A. Padua, V. Rives, C. Schick, J. P. M. Trusler, S. Vyazovkin, R. D.Weir, and J. T. Wu, “Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support,” Journal of Chemical and Engineering Data,” 58(10) 2699-2716 (2013).
  104. S. Guo, T. C. Moore, C. R. Iacovella, L. A. Strickland and C. McCabe, “Simulation study of the structure and phase behavior of ceramide bilayers and the role of lipid head group chemistry,” Journal of Chemical Theory and Computation, 9(11) 5116-5126 (2013).
  105. B. J. Schindler, L. A. Mitchell, C. McCabe, P. T. Cummings, and M. D. LeVan, “Adsorption of Chain Molecules in Slit-Shaped Pores: Development of a SAFT-FMT-DFT Approach,” Journal of Physical Chemistry C, 117(41) 21337-21350 (2013).
  106. P. Morgado, J. Black, J. Ben Lewis, C. R. Iacovella, C. McCabe, L. F. G. Martins and E. J. M. Filipe, “Viscosity of liquid systems involving hydrogenated and fluorinated substances: liquid mixtures of (n-hexane + Perfluorohexane),” Fluid Phase Equilibria, 358(25) 161-165 (2013).
  107. S. P. Hlushak, C. McCabe and P. T. Cummings, “Density functional theory study of the adsorption of flexible oligomers into narrow nanopores: Interplay of entropic depletion and fluid-wall attraction forces,” Journal of Chemical Physics, Journal of Chemical Physics, 139(23) 234902 (2013).
  108. G. Das, M. C. dos Ramos, and C. McCabe, “Accurately Modeling Benzene and Alkylbenzenes Using a Group Contribution Based SAFT Approach,” Fluid Phase Equilibria, 362 242-251 (2014).
  109. K. Maerzke, L. Gai, P. T. Cummings, and C. McCabe, “Simulating Phase Equilibria using Wang-Landau Transition Matrix Monte Carlo,” Journal of Physics, 487 012002 (2014).
  110. 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).
  111. L. A. Mitchell, B. Schindler, G. Das, M. C. dos Ramos, C. McCabe, P. T. Cummings, and M. D. LeVan, “Prediction of n-Alkane Adsorption on Activated Carbon Using the SAFT-FMT-DFT Approach” Journal of Physical Chemistry C, 119(3), 1457–1463 (2015).
  112. 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).
  113. 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).
  114. 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).
  115. 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).
  116. 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).
  117. 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).
  118. 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).
  119. 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).
  120. 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).
  121. 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).
  122. 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).
  123. C. Klein, J. Sallai, T.J. Jones, C.R. Iacovella, C. McCabe, and P.T. Cummings, “A hierarchical, component based approach to screening properties of soft matter,” Molecular Modeling and Simulation: Applications and Perspectives, Proceedings of FOMMS 2015, Mt. Hood, OR (2015). R. Q. Snurr, C. S. Adjiman, and D. A. Kofke, Eds; Springer (2016).
  124. T. C. Moore, C.R. Iacovella, and C. McCabe, “Development of a coarse-grained water forcefield via multistate iterative Boltzmann inversion,” Molecular Modeling and Simulation: Applications and Perspectives, Proceedings of FOMMS 2015, Mt. Hood, OR (2015). R. Q. Snurr, C. S. Adjiman, and D. A. Kofke, Eds; Springer (2016).
  125. T. C. Moore, C. R. Iacovella, R. Hartkamp 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).
  126. 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).
  127. 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).
  128. 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).
  129. 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).
  130. A. Z. Summers, C. R. Iacovella, P. T. Cummings, and C. McCabe, “Investigating Alkylsilane Monolayer Tribology at a Single-Asperity Contact with Molecular Dynamics Simulation,” Langmuir, 33 11270-11280 (2017).
  131. G. Das and C. McCabe, “On thermodynamic properties of mixed solvent electrolyte (MSE) systems using modified SAFT-VR+DE equation of state,” Fluid Phase Equilibria, 460, 105-118 (2018).
  132. 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 Perspective298-313-2018, Biochemical and Biophysical Research Communications, 498 313-318 (2018) [Invited]
  133. 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, 114 113-125 (2018).
  134. R. Hartkamp, T.C. Moore, C.R. Iacovella, M.A. Thompson, P.A. Bulsara, D.J. Moore, C. McCabe, “Composition-Dependence of Water Permeation Across Multicomponent Gel-Phase Bilayers,” Journal of Physical Chemistry B, 122(12) 3113-3123 (2018).
  135. C. McCabe and P. R. Westmoreland, “Revisiting the Future of Chemical Engineering,” Chemical Engineering Process, 114(10) 26-38 (2018).
  136. Gaurav Das, M Carolina dos Ramos, Clare McCabe, “Predicting the thermodynamic properties of experimental mixed-solvent electrolyte systems using the SAFT-VR+ DE equation of state”, Fluid Phase Equilibria, 460 105-118 (2018)
  137. Andrew Z Summers, Christopher R Iacovella, Olivia M Cane, Peter T Cummings, Clare McCabe. “A Transferable, Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles”. Journal of Chemical Theory and Computation, 15 (5) 3260-3271 (2019).
  138.  Jana E Black, Andrew Z Summers, Christopher R Iacovella, Peter T Cummings, Clare McCabe. “Investigation of the Impact of Cross-Polymerization on the Structural and Frictional Properties of Alkylsilane Monolayers Using Molecular Simulation”, Nanomaterials, 9 (4) 639 (2019)
  139. Timothy C Moore, Alexander H Yang, Olu Ogungbesan, Remco Hartkamp, Christopher R Iacovella, Qi Zhang, Clare McCabe. “Influence of Single-Stranded DNA Coatings on the Interaction between Graphene Nanoflakes and Lipid Bilayers”, The Journal of Physical Chemistry B, 123 (36) 7711-7721 (2019).
  140. Christoph Klein, Andrew Z Summers, Matthew W Thompson, Justin B Gilmer, Clare McCabe, Peter T Cummings, Janos Sallai, Christopher R Iacovella. “Formalizing atom-typing and the dissemination of force fields with foyer”, Computational Materials Science, 167 215-227 (2019).
  141. Andrew Z Summers, Justin B Gilmer, Christopher R Iacovella, Peter T Cummings, Clare McCabe. “MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films”, Journal of Chemical Theory and Computation, (2020)
  142. AK Nelson, YV Kalyuzhnyi, T Patsahan, C McCabe. “Liquid-vapor phase equilibrium of a simple liquid confined in a random porous media: Second-order Barker-Henderson perturbation theory and scaled particle theory”, Journal of Molecular Liquids, 300 112348 (2020)
  143. M. W. Thompson, J. B, Gilmer, R. Q. Matsumoto, C. D. Quatch, P. K. Shamaprasad, A. H. Yang, C. R. Iacovella, C. McCabe, and P.T. Cummings, “Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE),” Molecular Physics, 118(9–10) article e1742938 (2020).
  144. A. Yang, T. C. Moore, C. R. Iacovella, M.A. Thompson, D.J. Moore, and C. McCabe, “Examining Tail and Headgroup Effects on Binary and Ternary Gel-Phase Lipid Bilayer Structure,” Journal of Physical Chemistry B, 124(15) 3043–3053 (2020).
  145. A. Z. Summers, J. B Gilmer, C. R. Iacovella, P. T. Cummings, C. McCabe, “MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films,” Journal of Chemical Theory and Computation, 16(3) 1779-1793 (2020).
  146. N. C. Craven, J. B. Gilmer, C. J. Spindel, A. Z. Summers, C. R. Iacovella and C. McCabe, “Examining the self-assembly of patchy alkane-grafted silica nanoparticles using molecular simulation,” Journal of Chemical Physics, 154 034903 (2021)

*PDF files are provided purely as a quicker way for you, the user, to obtain reprints that would otherwise be obtained by copying in a library or requesting on inter-library loan. Thus, it is assumed that you will be using the PDF versions according to the definition of “fair use” in section 107 of the copyright law for the purposes of scholarly research and/or teaching.