Conference Papers Presented 2010 - Present (1996-1999) (2000) (2001) (2002) (2003) (2004) (2005-2009) (Chronological)

  1. C. B. Taylor, X. Zhao, C. McCabe, W. S. Adney and M. E. Himmel, “Role of Cel7A Linker in Enzymatic Hydrolysis of Cellulose: A Molecular Simulation Study,” Mardi Gras Conference 2010: Computational Materials and Methods, Cook Conference Center, Louisiana State University, Baton Rouge, LA, February 12th 2010. (Poster award - resulting in oral presentation).

  2. C. McCabe, “Molecular modeling of fluids: From molecular simulation and molecular theory to engineering systems,” Mardi Gras Conference 2010: Computational Materials and Methods, Cook Conference Center, Louisiana State University, Baton Rouge, LA, February 12th 2010. Invited.

  3. C. McCabe, “Developing Coarse-Grained Models for the Molecular Simulation of the Self Assembly of Skin Lipids,” 12th International Conference on Properties and Phase Equilibria for Product and Process Design (PPEPPD), Suzhou, Jiangsu, China, May 18th 2010. Plenary.

  4. M. C. dos Ramos, Y. Peng, K. D. Goff, J. D. Haley, C. McCabe, “Developing Predictive Tools for Modeling Complex Fluids within a SAFT-Based Approach,” 12th International Conference on Properties and Phase Equilibria for Product and Process Design (PPEPPD), Suzhou, Jiangsu, China, May 20th 2010.

  5. K. R. Hadley, S. Guo and C. McCabe, “Molecular Simulation of the Self-assembly of Fatty Acids and Cholesterol into Bilayer Structures,” 12th International Conference on Properties and Phase Equilibria for Product and Process Design (PPEPPD), Suzhou, Jiangsu, China, May 20th 2010.

  6. J. B. Lewis, J. L. Rivera, S. Vilt, G K. Jennings and C. McCabe, “On the Investigation of Frictional Properties in Pure and Mixed Fluorocarbon/Hydrocarbon Monolayers,” Midwest Thermodynamics and Statistical Mechanics meeting, University of Notre dame, South Bend, IN, June 2nd 2010.

  7. C. McCabe, “Molecular Modeling of Complex Fluids Using a SAFT Based Approach,” Midwest Thermodynamics and Statistical Mechanics meeting, University of Notre Dame, South Bend, IN, June 3rd 2010. Invited.

  8. L. A. Strickland and C. McCabe, “On Oligomer Adsorption in Cylindrical Pores from Discontinuous Molecular Dynamics Simulation, Midwest Thermodynamics and Statistical Mechanics meeting, University of Notre dame, South Bend, IN, June 2nd 2010.

  9. S. G. Vilt, N. Martin, C. McCabe, and G. K. Jennings, “Characterizing Rolling Friction at the Microscale,” 84th ACS Colloid and Surface Science Symposium, University of Akron, Akron, OH, June 20th 2010.

  10. S. G. Vilt, B. J. Lewis, C. McCabe, and G. K. Jennings, “Characterization of Surface and Frictional Properties of Two-Component Alkylsilane Monolayers on Silicon,” 84th ACS Colloid and Surface Science Symposium, University of Akron, Akron, OH, June 22nd 2010.

  11. C. McCabe, “Developing Coarse-Grained Models for the Molecular Simulation of the Self Assembly of Skin Lipids,” Pennsylvania State University, State College, June 22nd 2010.

  12. B. Booth, S. G. Vilt, C. McCabe and G. K. Jennings, “Frictional Performance and Tribological Durability of Monolayer Films,” 84th ACS Colloid and Surface Science Symposium, University of Akron, Akron, OH, June 23rd 2010.

  13. C. McCabe, “Developing Coarse-Grained Models for the Molecular Simulation of the Self Assembly of Skin Lipids,” SciDAC 2010 Conference, Chattanooga, TN, July 13th 2010. Invited.

  14. M. C. dos Ramos, Y. Peng, K. D. Goff, J. D. Haley, and C. McCabe, “GC-SAFT-VR: A predictive tool for the Fluid Phase Behavior of non-Associating, Associating and Polymer Systems,” 20 Years of the SAFT Equation: Recent Advances and Challenges, Barcelona, Spain, September 21st 2010.

  15. C. McCabe, “On the Development of SAFT Based Approaches for Modeling Charged and Polar Fluids,” 20 Years of the SAFT Equation: Recent Advances and Challenges, Barcelona, Spain, September 21st 2010. Invited.

  16. L. G. Martins, F. Blas, M. C. dos Ramos, C. McCabe and E. J. M. Filipe, “Solubility of xenon in n-alkanes and cycloalkanes,” 20 Years of the SAFT Equation: Recent Advances and Challenges, Barcelona, Spain, September 21st 2010.

  17. P. Morgado, H. Rodrigues, L. G. Martins, F. Blas, M. C. dos Ramos, C. McCabe and E. J. M. Filipe, “SAFT Modeling of Perfluoralkanes,” 20 Years of the SAFT Equation: Recent Advances and Challenges, Barcelona, Spain, September 21st 2010.

  18. C. McCabe, “Developing Coarse-Grained Models for the Molecular Simulation of the Self Assembly of Skin Lipids,” SUNY at Buffalo, Buffalo, NY, October 27th 2010.Invited.

  19. J. B. Lewis, S. G. Vilt, J. L. Rivera, G. K. Jennings and C. McCabe, “On the Investigation of Frictional Properties in Pure and Mixed Fluorocarbon/Hydrocarbon Monolayers,” AIChE Annual Conference, Salt Lake City, Utah, November 9th 2010.

  20. M. C. dos Ramos, and C. McCabe, “Examining the Thermodynamic Properties of Ionic Systems Using the SAFT-VR+DE Approach. From Simple Aqueous Electrolyte to Polar Mixed-Solvent Electrolyte Mixtures,” AIChE Annual Meeting, Salt Lake City, Utah, November 10th 2010.

  21. L. A. Strickland, S. Guo and C. McCabe, “Molecular Simulation of a Ceramide/Water Bilayer: On developing atomistic and coarse-grained models,” AIChE Annual Meeting, Salt Lake City, Utah, November 15th 2010.

  22. J. L. Rivera, G. K. Jennings and C. McCabe, “Frictional Forces in Mixed Hydrophobic-Hydrophilic Alkylsilane Monolayers”, 2nd Meeting on Molecular Simulations: From simple fluids to Chemical Reactions, Mexico City, Mexico, December 9, 2010.

  23. L. Gai, K. Maerzke, P. T. Cummings and C. McCabe, “Wang-Landau Monte Carlo simulation of Bilayer Formation in a 3D lattice model,” 24th Annual CSP Workshop, Athens, Georgia, February 21st 2011.

  24. M. F. Crowley, G. T. Beckham, L. Bu, Y. J. Bomble, J. F. Matthews, M. R. Nimlos, C. B. Taylor, C. McCabe, M. E. Himmel, W. S. Adney,  “Molecular-level mechanisms of enzymatic deconstruction of cellulose,” 33rd Symposium on Biotechnology for Fuels and Chemicals, Seattle, WA, May 5th 2011.

  25. J. L. Rivera, G. K. Jennings and C. McCabe, “Tribological Behavior of Silica Surfaces Covered with Monolayers of Alcoxy Chains”, Chemical Engineering Department, Universidad Michoacana de San Nicolas de Hidalgo, Michoacan, Mexico, June 2nd 2011.

  26. P. Morgado, H. Rodrigues, F. Blas, L. G. Martins, C. McCabe and E. J. M. Filipe, “Thermodynamics of Perfluoroalkylalkanes: liquid, surface and transport properties,” 25th European Symposium on Applied Thermodynamics, Saint Petersburg, Russia, June 24th-27th 2011.

  27. C. B. Taylor, C. McCabe, L. Bu, M. E. Himmel, M. F. Crowley, and G. T. Beckham, “The impact of O-glycosylation and aromatic-carbohydrate interactions on the binding affinity of a Family 1 carbohydrate-binding module,” 2011 Cellulosomes, Cellulases & Other Carbohydrate Modifying Enzymes Gordon Research Conference, Stonehill College, Easton, MA, July 24th-29th 2011.

  28. L. E. Taylor, C. B. Taylor, L. Bu, J. Baker, C. McCabe, W. S. Adney, M. F. Crowley, M. E. Himmel, “Combined computational and experimental investigations of Cel7A for understanding and activity improvements,” 2011 Cellulosomes, Cellulases & Other Carbohydrate Modifying Enzymes Gordon Research Conference, Stonehill College, Easton, MA, July 24th-29th 2011.

  29. C. McCabe, “Developing Coarse-Grained Models for the Molecular Simulation of the Self Assembly of Skin Lipids,” Coarse-Grained Methods and Self-Assembly, CECAM-USI, Lugano, Switzerland, July 27th 2011. Invited.

  30. S. Guo, L. A. Strickland, K. R. Hadley and C. McCabe, “Understanding the Self-Assembly of Skin Lipids,” 12th Gordon Research Conference on Barrier Function of Mammalian Skin, Waterville Valley Resort, Waterville NH, August 7th-12th 2011.

  31. G. T. Beckham, C. M. Payne, D. W. Sammond, C. B Taylor, L. Bu, M. R. Nimlos, C. McCabe, M. E. Himmel, W. S. Adney, and M. F. Crowley, “Elucidating protein-carbohydrate interactions in cellulase enzymes with molecular simulation,” 242nd ACS National Meeting & Exposition, Denver, Colorado, August 28th- September 1st 2011.

  32. C. McCabe, “Understanding the Self-Assembly of Skin Lipids,” New Mexico State University, Las Cruces, NM, September 9th 2011. Invited.

  33. C. McCabe, “Elucidating protein-carbohydrate interactions in cellulase enzymes with molecular simulation,” National Institute for Computational Sciences Workshop on Modeling Advanced Materials, Systems Biology and Alternative Energy: Building Capabilities and Collaborations for Cyber-Enabled Discovery, University of Tennessee, Knoxville, TN, October 11th 2011. Invited.

  34. C. McCabe, “Evolving the SAFT-VR Equation of State into a General Modeling Platform for Complex Fluids,” Session in honor of Jan Sengers, AIChE Annual Meeting, Minneapolis MN, October 18th 2011. Invited.

  35. G. K. Jennings, S G. Vilt, C. Caswell and C. McCabe, “Effect of Surface Topography and Superhydrophobicity On Friction,” AIChE annual meeting, Minneapolis, MN, October 18th 2011.

  36. K. A. Maerzke, L. Gai, P. T. Cummings, and C. McCabe, “Wang-Landau simulations for self-assembling systems,” AIChE Annual Meeting, Minneapolis, MN, October 17th 2011.

  37. C. B. Taylor, M. F. Talib, C. McCabe, L. 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,” AIChE Annual Meeting, Minneapolis, MN, October 18th 2011.

  38. C. McCabe, “Evolving the SAFT-VR Equation of State Into a General Modeling Platform for Complex Fluids,” AIChE Annual Meeting, Minneapolis, MN, October 18th 2011.

  39. S. Hlushak, C. McCabe and P. T. Cummings, “Fourier Space Based Approach to Classical Density Functional Theory,” AIChE Annual Meeting, Minneapolis, MN, October 20th 2011.

  40. M. C. dos Ramos and C. McCabe, “Predicting the Thermodynamic Properties of Mixed Solvent Electrolytes Using the SAFT-VR+DE Approach,” AIChE Annual Meeting, Minneapolis, MN, October 20th 2011.

  41. S. Guo, L. A. Strickland and C. McCabe, “On the Development of Coarse-Grained Models for Skin Lipids,” AIChE Annual Meeting, Minneapolis, MN, October 21st 2011.

  42. C. McCabe, “Molecular modeling of fluids: From molecular simulation and molecular theory to engineering systems,” The 9th International Conference on Separation Science and Technology, JeJu, Korea, October 22nd -29th 2011. Plenary.

  43. C. McCabe, “On the Development of SAFT Based Approaches for Modeling Charged and Polar Fluids,” 6th Sino-US Joint Chemical Engineering Conference, Beijing, China, November 7th – 10th 2011. Invited.

  44. C. McCabe, “Novel Lubrication Schemes for Silicon-Based Microelectromechanical Devices,” University of Melbourne, Melbourne, Australia, November 25th 2011. Invited.

  45. C. McCabe, “Accurate Modeling of the Thermodynamics of Electrolytes using the SAFT-VR+DE,” Royal Society of Chemistry Workshop on Electrolytes, Imperial College, London, January 6th 2012. Invited.

  46. L. Gai, K. Maerzke, P. T. Cummings and C. McCabe, “A Wang-Landau Study of Bilayer Formation,” 25th Annual CSP Workshop, Athens, Georgia, February 20th 2012.

  47. C. B. Taylor, M. F. Talib, C. McCabe, M. E. Himmel, M. F. Crowley, and G. T. Beckham, “A simulation study on the impact of glycosylation patterns on a Family 1 carbohydrate-binding module’s relative binding affinity,” 34th Symposium on Biotechnology for Fuels and Chemicals, New Orleans, LA, April 30th 2012.

  48. G. T. Beckham, L. Bu, C. M. Payne, C. B. Taylor, D. W. Sammond, M. Nimlos, C. McCabe, Y. Lin, J-W. Chu, C. J. Dibble, M. E. Himmel and M. F. Crowley,” 34th Symposium on Biotechnology for Fuels and Chemicals, New Orleans, LA, Understanding fungal cellulases with molecular simulation,” May 2nd 2012.

  49. G. Das, M. C. dos Ramos and C. McCabe, “Phase Behavior of Aromatic Molecules and their Mixtures Using the GC-SAFT-VR Equation of State,” 18th Symposium on Thermophysical Properties, boulder, CO, June 25th 2012.

  50. K. Maerzke, L. Gai, P. T. Cummings and C. McCabe, “Wang-Landau Simulations for Self-Assembling Systems,” 18th Symposium on Thermophysical Properties, Boulder, CO, June 27th 2012.

  51. S. Guo and C. McCabe, “Molecular Dynamics Simulations of the Self-Assembly of Skin Lipids,” Foundations of Molecular Modeling and Simulation (FOMMS 2012), The Resort at the Mountain, Mt. Hood, OR, July 22nd – 26th 2012.

  52. L. Gai, K. Maerzke, P. T. Cummings and C. McCabe, “A Wang-Landau Study of Bilayer Formation,” Foundations of Molecular Modeling and Simulation (FOMMS 2012), The Resort at the Mountain, Mt. Hood, OR, July 22nd – 26th 2012.
  53. J. D. Haley and C. McCabe, “Predicting the Phase Behavior of Fluorinated Systems Using the GC-SAFT-VR Equation of State” CCP5 Methods in Molecular Simulations Summer School, University of Cardiff, Cardiff, UK, July 21st – 31st, 2012.

  54. R. D. Chirico1, M. Frenkel, J. W. Magee, V. V. Diky, K. Kroenlein, C. D. Muzny, A. F. Kazakov, I. M. Abdulagatov, G. R. Hardin, T. W. de Loos, J. P. O’Connell, C. McCabe, J. F. Brennecke, P. M. Mathias, A. R. H. Goodwin, J. Wu, K. N. Marsh, R. D. Weir, W. E. Acree, Jr., A. Pádua, W. M Haynes, D. G. Friend, A. Mandelis, V. Rives, C. Schick, S. Vyazovkin, and E. Chen, “NIST-Journal Cooperation to Improve the Quality of Published Experimental Data: New On-line Tools and IUPAC Recommendations,” ICCT 2012, Búzios, Brazil, August 5th - 10th 2012.

  55. G. T. Beckham, L. Bu, C. J. Dibble, S. Kim, C. M. Payne, M. G. Resch, D. W. Sammond, C. B. Taylor, M. E. Himmel, C. McCabe, M. F. Crowley, “Understanding fungal glycosyl hydrolases and oxidative enzymes with simulation and experiment,” 62nd Annual Meeting of the Society for Industrial Microbiology and Biotechnology, Washington, DC, August 15th 2012. Invited.

  56. S. Guo and C. McCabe, “On the Self-Assembly of Skin Lipids Using Coarse-Grained Molecular Dynamics Simulation,” American Institute of Chemical Engineers Annual Meeting, Pittsburgh, PA, October 29th 2012.

  57. L. Gai, K. A. Maerzke, C. R. Iacovella, P. T. Cummings and C. McCabe, “Lipid Self Assembly by Statistical Temperature Monte Carlo and Molecular Dynamics,” American Institute of Chemical Engineers Annual Meeting, Pittsburgh, PA, October 30th 2012.

  58. S. Hlushak, C. McCabe, P. T. Cummings, “Accurate and robust classical density functional theory for the adsorption of fluids into nanoporous materials”, American Institute of Chemical Engineers Annual Meeting, Pittsburgh, PA, October 31st 2012.

  59. L. A. Mitchell, B. J. Schindler, M. C. dos Ramos, C. McCabe, P. T. Cummings and M. D. LeVan, “Using SAFT-FMT-DFT to Model the Adsorption of Light Gases and Hydrocarbons in Activated Carbon,” American Institute of Chemical Engineers Annual Meeting, Pittsburgh, PA, October 31st 2012.

  60. G. Das, J. D. Haley and C McCabe, “Predicting the Phase Behavior of Fluids with Multiple Polar Groups Using the GC-SAFT-VR Equation of State” American Institute of Chemical Engineers Annual Meeting, Pittsburgh, PA, October 31st 2012.

  61. L. Gai, K. Maerzke, C. R. Iacovella, P. Cummings, C. McCabe, “Examining the Phase Transition Behavior By Statistical Temperature Molecular Dynamics (STMD),” 26th Annual Workshop on Simulational Physics, University of Georgia, Athens, GA, 25th February 2013.

  62. J. D. Haley and C. McCabe, “Predicting the Phase Behavior of Fluorinated Complex Systems Using the GC-SAFT-VR Equation of State,” NSBE National Conference, Indianapolis, Indiana, 30th March 2013.

  63. R. D. Chirico, M. Frenkel, J. W. Magee, V. V. Diky, K. Kroenlein, C. D. Muzny, A. F. Kazakov, I. M. Abdulagatov, G. R. Hardin, T. W. de Loos, J. P. O'Connell, C. McCabe, J. F. Brennecke, P. M. Mathias, A. R. H. Goodwin, J. T. Wu, K. N. Marsh, R. D. Weir, W. E. Acree, A. Padua, W. M. Haynes, D. G. Friend, A. Mandelis, V. Rives, C. Schick, S. Vyazovkin, and E. Chen, “NIST-journal cooperation to improve the quality of published experimental data: Pre-acceptance evaluation and on-line tools,” American Chemical Society, Spring Meeting, New Orleans, LA, April 8th 2013.

  64. C. McCabe, “Developing Coarse-Grained Models for the Molecular Simulation of the Self Assembly of Skin Lipids,” Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan, May 1st 2013. Invited.

  65. G. Das, J. D. Haley and C. McCabe, “Modeling of complex fluids using the GC-SAFT-VR based equation of state,” 13th International Conference on Properties and Phase Equilibria for Product and Process Design (PPEPPD), Iguazu Falls, Argentina, Brazil, 27th May 2013.

  66. C. McCabe, “Lubrication Schemes for Silicon-Based Microelectromechanical Devices,” Advances in Non-equilibrium Simulation, Imperial College, June 26th 2013. Invited.

  67. A. Z. Summers, J. B. Lewis, J. Black, C. Klein, C. R. Iacovella, P. T. Cummings and C. McCabe, “Development of an Integrated Molecular Design Environment for Lubrication Systems (iMoDELS),” CCP5 Methods in Molecular Simulations Summer School, University of Manchester, Manchester, UK, July 21st – 30th, 2013.

  68. C. McCabe, “Wang-Landau simulations for self-assembling systems,” VII Brazilian Meeting on Simulational Physics, Joao Pessoa, Brazil, August 6th 2013. Invited.

  69. T. Moore, S. Guo, C. R. Iacovella, and C. McCabe, “Understanding the Molecular Interactions of Skin Lipids from Molecular Dynamics Simulation,” 13th Gordon Research Conference on Barrier Function of Mammalian Skin, Waterville Valley Resort, Waterville NH, August 18th-23rd 2013.

  70. P. Morgado, G. Das, C. McCabe, and E. Filipe, “Interactions between Perfluoroalkylalkanes and Water: Solubilities and Interfacial Tensions,” Thermodynamics 2013, University of Manchester. Manchester, UK, September 5th 2013.

  71. T. Moore, S. Guo, C. Iacovella, and C. McCabe, “Coarse-grained Potential Derivation With Multi-State Iterative Boltzmann Inversion,” Aachen Conference on Computational Engineering Science, RWTH Aachen University, 10th September 2013. 1ST Place in conference poster competition.

  72. C. McCabe, “Understanding the Self-Assembly of Skin Lipids,” Aachen Conference on Computational Engineering Science, RWTH Aachen University, September 11th 2013. Invited.

  73. J. D. Haley, M. C. dos Ramos, and C. McCabe, “Predicting the Phase Behavior of Fluorinated Complex Systems Using the GC-SAFT-VR Equation of State,” AIChE Annual meeting, San Francisco CA, November 4th 2013.

  74. S. Mukherjee, J. D. Haley, C. R. Iacovella, C. McCabe, and P. T. Cummings, “Calculation of the Vapor-Liquid Phase Coexistence of Polymer-Grafted Nanoparticles,” AIChE Annual meeting, San Francisco CA, November 4th 2013.

  75. C. R. Iacovella, S. Guo, T. Moore, and C. McCabe, “A Comparative Study of GROMOS- and CHARMM-Based Force Fields for the Simulation of Non-Hydroxy Ceramide Bilayers,” AIChE Annual meeting, San Francisco CA, November 5th 2013.

  76. L. Gai, C. R. Iacovella, P. Cummings, C. McCabe, “Study of Phase Transitions By 2-D Density of States Simulation,” AIChE Annual meeting, San Francisco CA, November 5th 2013.

  77. J. Black, C. R. Iacovella, C. McCabe and P. T. Cummings, “Reactive Molecular Dynamics Study of Alkylsilane Monolayers On Realistic Amorphous Silica Substrates,” AIChE Annual meeting, San Francisco CA, November 5th 2013.

  78. S. Hlushak, C. McCabe, P. T. Cummings, “An Improved Classical Density Functional Theory for the Description of Adsorption Thermodynamics”, AIChE Annual meeting, San Francisco CA, November 7th 2013.