Publications:

All

Refereed Articles

  1. Fortunato, M.E. and Colina, C. M., “pysimm: A python package for simulation of molecular systems,” SoftwareX, 2017, 6, 7-12. [doi]

  2. Liyana-Arachchi, T. P., Sturnfield, J. F., and Colina, C. M., “Ultrathin Molecular-Layer-by-Layer Polyamide Membranes: Insights from Atomistic Molecular Simulations,” J. Phys. Chem. B, 2016, 120 (35), 9484–9494.[doi]

  3. Kupgan, G., Liyana-Arachchi, T. P., and Colina, C. M., “Pore size tuning of poly(styrene-co-vinylbenzyl chloride-co-divinylbenzene) hypercrosslinked polymers: Insights from molecular simulations,” Polymer, 2016, 99, 173-184. [doi]
  4. Moreno, N., Perilla, J. E., Colina, C. M.and M Lisal, “Mucin Aggregation from a Rod-like Meso-scale Model,” Mol Phys, 2015, 113 (9-10), 898-909. [doi]
  5. Frentrup, H., Hart, K. E., Colina, C. M., and Muller, E. A., “In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1.” Membranes, 2015, 5(1), 99-119. [doi]
  6. Zhou, X., Huang, J., Barr, K. W., Lin, Z., Maya, F., Abbott, L.J., Colina C. M., Svec, F. and S. R. Turner, “Nanoporous Hypercrosslinked Polymers Containing Tg Enhancing Comonomer.” Polymer, 2015, 59, 42-48. [doi]
  7. Moustafa, I. M., Korboukh, V. K., Arnold, J. J., Smidansky, E. D., Marcotte, L. L., Gohara, D. W., Yang, X., Sanchez-Farran, M. A., Filman, D., Maranas, J. K., Boehr, D. D., Hogle, J. M., Colina, C. M. and C. E. Cameron, “Structural Dynamics as a Contributor to Error-prone Replication by a RNA-dependent RNA Polymerase.” JBC, 2014, 289, 36229-36248. [doi]
  8. Hart, K. E.; Abbott, L. J.; Lisal, M.; Colina, C. M. “Morphology and Molecular Bridging in Comb- and Star-shaped Diblock Copolymers.” J. Chem. Phys, 2014, 141, 204902. [doi]
  9. Hart, K. E.; Colina, C. M. “Ionomers of Intrinsic Microporosity: In Silico Development of Ionic-Functionalized Gas-Separation Membranes.” Langmuir, 2014, 30 (40), 12039–12048. [doi]
  10. Abbott, L. J.; Colina, C. M. “Formation of Microporosity in Hyper-Cross-Linked Polymers.” Macromolecules, 2014, 47 (15), 5409-5415. [doi]
  11. Fortunato, M. E.; Colina, C. M. “Effects of Galactosylation in Immunoglobulin G from All-Atom Molecular Dynamics Simulations.” J. Phys. Chem. B, 2014, 118 (33), 9844–9851. [doi]
  12. Abbott, L. J.; Colina, C. M. “Porosity and Ring Formation in Conjugated Microporous Polymers.” J. Chem. Eng. Data, 2014, in press. Special Issue: Modeling and Simulation of Real Systems. [doi]
  13. Hart, K. E.; Colina, C. M. “Estimating gas permeability and permselectivity of microporous polymers.” J. Membr. Sci., 2014, 468, 259-268. [doi]
  14. Perkins, S. L.; Painter, P.; Colina, C. M. “Experimental and Computational Studies of Choline Chloride-Based Deep Eutectic Solvents.” J. Chem. Eng. Data, 2014, 59 (11), 3652–3662. [doi]
  15. McDermott, A.; Budd, P. M.; McKeown, N. B.; Colina, C. M.; Runt J. “Physical aging of polymers of intrinsic microporosity: a SAXS/WAXS study.” J. Mater. Chem. A, 2014, 2 (30), 11742-11752. [doi]
  16. Larsen, G. S.; Hart, K. E.; Colina, C. M. “Predictive simulations of the structural and adsorptive properties for PIM-1 variations.” Mol. Simul., 2014, 40 (7-9), 599-609. Special Issue: Recent Advances in the Molecular Simulation of Adsorption. [doi]
  17. Abbott, L. J.; Hughes, J. E.; Colina, C. M. “Virtual Synthesis of Thermally Cross-Linked Copolymers from a Novel Implementation of Polymatic.” J. Phys. Chem. B, 2014, 118 (7), 1916-1924. [doi]
  18. Castellanos, M. M.; Colina, C. M. “Molecular Dynamics Simulations of Human Serum Albumin and Role of Disulfide Bonds.” J. Phys. Chem. B, 2013, 117 (40), 11895-11905. [doi]
  19. Hart , K. E.; Springmeier, J. M.; McKeown, N. B.; Colina, C. M. “Simulated swelling during low-temperature N2 adsorption in polymers of intrinsic microporosity.” Phys. Chem. Chem. Phys., 2013, 15 (46), 20161-20169. [doi]
  20. Abbott, L. J.; McKeown, N. B.; Colina, C. M. “Design Principles for Microporous Organic Solids From Predictive Computational Screening.” J. Mater. Chem. A, 2013, 1, 11950-11960. [doi]
  21. Perkins, S. L.; Painter, P.; Colina, C. M. “Molecular Dynamic Simulations and Vibrational Analysis of an Ionic Liquid Analogue.” J. Phys. Chem. B, 2013, 117 (35), 10250–10260. [doi]
  22. Zhou, X.; Li, Y.; Hart, K. E.; Abbott, L. J.; Lin, Z.; Svec, F.; Colina, C. M.; Turner, S. R. “Nanoporous Properties of Semi-Rigid Alternating Copolymers via Nitrogen Sorption and Molecular Simulation.” Macromolecules, 2013, 46 (15), 5968-5973. [doi]
  23. Hart, K. E.; Abbott, L. J.; McKeown, N. B.; Colina, C. M. “Toward Effective CO2/CH4 Separations by Sulfur-Containing PIMs via Predictive Molecular Simulations.“ Macromolecules, 2013, 46 (13), 5371-5380. [doi]
  24. Abbott, L. J.; Hart, K. E.; Colina, C. M. “Polymatic: A Generalized Simulated Polymerization Algorithm for Amorphous Polymers.” Theor. Chem. Acc., 2013, 132, 1334. [doi]
  25. Abbott, L. J.; McDermott, A. G.; Del Regno, A.; Taylor, R. G. D.; Bezzu, C. G.; Msayib, K. J.; McKeown, N. B.; Siperstein, F. R.; Runt, J.; Colina, C. M. “Characterizing the Structure of Organic Molecules of Intrinsic Microporosity by Molecular Simulations and X-ray Scattering.” J. Phys. Chem. B, 2013, 117, 355-364. [doi]
  26. Hart, K. E.; Abbott, L. J.; Colina, C. M. “Analysis of Force Fields and BET Theory for Polymers of Intrinsic Microporosity.” Mol. Simul., 2013, 39 (5), 397-404. [doi]
  27. Shen, H.; Moustafa, I. M.; Cameron, C. E.; Colina, C. M. “Exploring the Dynamics of Four RNA-Dependent RNA Polymerases by a Coarse-Grained Model.” J. Phys. Chem. B, 2012, 116 (50), 14515-14524. [doi]
  28. Shen, H.; Hricko, P. J.; Colina, C. M.; Milner, S. T. “Chiral Elasticity of DNA.” Soft Matter, 2012, 8, 10090-10094. [doi]
  29. Kim, S.; Palomino, A. M.; Colina, C. M. “Responsive Polymer Conformation and Resulting Permeability of Clay-Polymer Nanocomposites.” Mol. Simul., 2012, 38 (8-9), 723-734. Special Issue: New Developments in Molecular Simulation. [doi]
  30. Cataño-Barrera, A. M.; Figueira, F. L.; Olivera-Fuentes, C.; Colina, C. M. “Correlation and Prediction of Fluid-Fluid Equilibria of Carbon Dioxide-Aromatics and Carbon Dioxide-Dichlorobenzoates Binary Mixtures.” Fluid Phase Equilib., 2011, 311, 45-53. [doi]
  31. Larsen, G. S.; Lin, P.; Hart, K. E.; Colina, C. M. “Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity.” Macromolecules, 2011, 44 (17), 6944-6951. [doi]
  32. Moustafa, I. M.; Shen, H.; Morton, B.; Colina, C. M.; Cameron, C. E. “Molecular Dynamics Simulations of the Viral RNA Polymerases Link Conserved and Correlated Motions of Functional Elements to Fidelity.” J. Mol. Biol., 2011, 410, 159-181. Cover article. [doi]
  33. Van Niekerk, D.; Castro-Marcano, F.; Colina, C. M.; Mathews, J. P. “Solvent Swelling Extent of Permian-Aged Vitrinite- and Inertinite-Rich Coals: Experiments and Modeling Using Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT).” Energy Fuels, 2011, 25 (6), 2559-2564. [doi]
  34. Abbott, L. J.; Colina, C. M. “Atomistic Structure Generation and Gas Adsorption Simulations of Microporous Polymer Networks.” Macromolecules, 2011, 44 (11), 4511-4519. [doi]
  35. McDermott, A. G.; Larsen, G. S.; Budd, P. M.; Colina, C. M.; Runt, J. “Structural Characterization of a Polymer of Intrinsic Microporosity: X-Ray Scattering with Interpretation Enhanced by Molecular Dynamics Simulations.” Macromolecules, 2011, 44 (1), 14-16. [doi]
  36. Larsen, G. S.; Lin, P.; Siperstein, F. R.; Colina, C. M.. “Methane Adsorption in PIM-1.” Adsorption, 2011, 17 (1), 21-26. [doi]
  37. Castro-Marcano, F.; Cataño-Barrera, A. M.; Colina, C. M. “Phase Behavior of Polymer Solutions from Macroscopic Properties: Application to the Perturbed Chain Statistical Associated Fluid Theory Equation of State.” Ind. Eng. Chem. Res. 2011, 50 (2), 1046-1055. [doi]
  38. Patterson, K.; Lísal, M.; Colina, C. M. “Adsorption Behavior of Model Proteins on Surfaces.” Fluid Phase Equilib., 2011, 302 (1-2), 48-54. [doi]
  39. Colina, C. M.; Olivera-Fuentes, C. “Reply to ‘Comments on “Joule-Thomson Inversion Curves and Third Virial Coefficients for Pure Fluids from Molecular-Based Models” and “Predicted Inversion Curve and Third Virial Coefficient of Carbon Dioxide at High Temperatures.”’” Ind. Eng. Chem. Res., 2009, 48 (14), 6904-6905. [doi]
  40. Shankar, R.; Klossner, R. R.; Weaver, J. T.; Koga, T.; van Zanten, J. H.; Krause, W. E.; Colina, C. M.; Tanaka, F.; Spontak, R. J. “Competitive Hydrogen-Bonding in Polymer Solutions with Mixed Solvents.” Soft Matter, 2009, 5, 304-307. [doi]
  41. Castro-Marcano, F.; Olivera-Fuentes, C. G.; Colina, C. M. “Joule-Thomson Inversion Curves and Third Virial Coefficients for Pure Fluids from Molecular-Based Models.” Ind. Eng. Chem. Res., 2008, 47 (22), 8894-8905. [doi]
  42. Müller, E. A.; Colina, C. M. “Biography of Keith E. Gubbins.” J. Phys. Chem. C, 2007, 111 (43), 15479-15480. [doi]
  43. Hoffman, M.; Colina, C. M.; McDonald, A. G.; Arepally, G. M.; Pedersen, L.; Monroe, D. M. “Tissue Factor Around Dermal Vessels has Bound Factor VII in the Absence of Injury.” J. Thromb. Haemostasis, 2007, 5 (7), 1403-1408. Feature article. [doi]
  44. Colina, C. M.; Venkateswarlu, D.; Duke, R.; Perera, L.; Pedersen, L. G. “What Causes the Enhancement of Activity of Factor VIIa by Tissue Factor?” J. Thromb. Haemostasis, 2006, 4 (12), 2726-2729. [doi]
  45. Castro-Marcano, F.; Colina, C. M.; Olivera-Fuentes, C. “Parametrization of Molecular-Based Equations of State: The PC-SAFT, SOFT-SAFT, PHSC and PSCT Models.” Pol. J. Chem., 2006, 80 (1), 37-49. [abstract]
  46. Colina, C. M.; Gubbins, K. E. “Vapor-Liquid and Vapor-Liquid-Liquid Equilibria of Carbon Dioxide/n-Perfluoroalkane/n-Alkane Ternary Mixtures.” J. Phys. Chem. B, 2005, 109 (7), 2899-2910. [doi]
  47. Bouza, A.; Colina, C. M.; Olivera-Fuentes, C. G. “Parameterization of Molecular-Based Equations of State.” Fluid Phase Equilibr., 2005, 228-229, 561-575. [doi]
  48. Walker, T. A.; Colina, C. M.; Gubbins, K. E.; Spontak, R. J. “Thermodynamics of Poly(dimethylsiloxane)/Poly(ethylmethylsiloxane) (PDMS/PEMS) Blends in the Presence of High-Pressure CO2.” Macromolecules, 2004, 37, 2588-2595. [doi]
  49. Colina, C. M.; Galindo, A.; Blas, F. J.; Gubbins, K. E. “Phase Behavior of Carbon Dioxide Mixtures with n-Alkanes and n-Perfluoroalkanes.” Fluid Phase Equilib., 2004, 222-223, 77-85. [doi]
  50. Striolo, A.; Colina, C. M.; Gubbins, K. E.; Elvassore, N.; Lue, L. “The Depletion Attraction between Pairs of Colloid Particles in Polymer Solution.” Mol. Simul., 2004, 30 (7), 437-449. [doi]
  51. Colina, C. M.; Olivera-Fuentes, C. G.; Siperstein, F. R.; Lísal, M.; Gubbins, K. E. “Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations.” Mol. Simulat., 2003, 29 (6-7), 405-412. [doi]
  52. Colina, C. M.; Lísal, M.; Siperstein, F. R.; Gubbins, K. E. “Accurate CO2 Joule-Thomson Inversion Curve by Molecular Simulations.” Fluid Phase Equilib., 2002, 202 (2), 253-262. [doi]
  53. Colina, C. M.; Hall, C. K.; Gubbins, K. E. “Phase Behavior of PVAC-PTAN Block Copolymer in Supercritical Carbon Dioxide using SAFT.” Fluid Phase Equilib., 2002, 194-197, 553-565. [doi]
  54. Colina, C. M.; Turrens, L. F.; Gubbins, K. E.; Olivera-Fuentes, C.; Vega, L. F. “Predictions of the Joule-Thomson Inversion Curve for the n-Alkane Series and Carbon Dioxide from the Soft-SAFT Equation of State.” Ind. Eng. Chem. Res., 2002, 41 (5), 1069-1075. [doi]
  55. Colina, C. M.; Olivera-Fuentes, C. “Predicted Inversion Curve and Third Virial Coefficients of Carbon Dioxide at High Temperatures.” Ind. Eng. Chem. Res., 2002 41 (5), 1064-1068. [doi]
  56. Castillo, M. G.; Colina, C. M.; Dubuc, J. E.; Olivera-Fuentes, C. G. “Three-Parameter Corresponding-States Correlations for Joule-Thomson Inversion Curves.” Int. J. Thermophys., 1999, 20 (6), 1737-1751. [doi]
  57. Colina, C. M.; Müller, E. A. “Molecular Simulation of Joule-Thomson Inversion Curves.” Int. J. Thermophys., 1999, 20 (1), 229-235. [doi]
  58. Colina, C. M.; Olivera-Fuentes, C. “Prediction of the Joule-Thomson Inversion Curve of Air from Cubic Equations of State.” Cryogenics, 1998, 38 (7), 721-728. [doi]
  59. Ledanois, J. M.; Müller, E. A.; Colina, C. M.; González-Mendizabal, D.; Santos, J. W.; Olivera-Fuentes, C. “Correlations for Direct Calculation of Vapor Pressures from Cubic Equations of State.” Ind. Eng. Chem. Res., 1998, 37 (5), 1673-1978. [doi]
  60. Colina, C. M.; Santos, J. W.; Olivera-Fuentes, C. “Efecto de la Traslación Volumétrica en Ecuaciones de Estado Cúbicas para la Predicción de Curvas de Inversión Joule Thomson.” Información Tecnológica, 1998, 9 (1), 97-105.
  61. Colina, C. M.; Santos, J.; Olivera-Fuentes, C. “High-Temperature Behaviour of the Cohesion Parameter of Cubic Equations of State.” High Temp. – High Pressures, 1997, 29 (5), 525-532. [doi]
  62. Colina, C.; Müller, E. A. “Joule-Thomson Inversion Curves by Molecular Simulation.” Mol. Simul., 1997, 19 (4), 237-246. [doi]
  63. Ledanois, J. M.; Colina, C. M.; Santos, J. W.; González-Mendizabal, D.; Olivera-Fuentes, C. “New Expressions for the Vapor Pressure of Pure Components Constructed on Characteristic Points” Ind. Eng. Chem. Res., 1997, 36 (6), 2505-2508. [doi]

Education-Related Publications

  1. Colina, C. M.; Siquier, S. “Learning Thermodynamics“ (in Spanish). Simón Bolívar University, workbook, Editorial Equinoccio, 2010, 157 pages.
  2. Colina, C. M.; Olivera-Fuentes, C. G.; Gubbins, K. E. “Molecular-Based Equations of State at the Graduate Level.” Chem. Eng. Educ., 2005, 39 (4), 250-257.
  3. Colina, C. M.; Gubbins, K. E. “Choosing and Evaluating Equations of State for Thermophysical Properties.“ Chem. Eng. Educ., 2003, 37 (3), 236-240.

Refereed Conference Proceedings

  1. Colina, C. M.; Ledanois, J. M.; Olivera-Fuentes, C. “Nonlinear Dependence of Normal Fluid Properties on Acentric Factor.” Proceedings of EQUIFASE 02, 2002, Foz de Iguazú, Brazil.
  2. Rodríguez, A. J.; Cuzzi, M. J.; Colina, C. M.; Olivera-Fuentes, C. “A Generalized Soave-Redich-Kwong Equation of State for Polar and Nonpolar Fluids Based on a Four Parameter Corresponding State Principle.” Proceedings of EQUIFASE 02, 2002, Foz de Iguazú, Brazil.
  3. Ginnari, M. A.; Gómez, L. M.; Herdes, C. E.; Colina, C. M. “USBPvTest for Windows®: Software for the Calculation of Thermodynamic Properties of Fluids in Oil Reservoirs” (in Spanish). Proceedings of XIX Interamerican Congress of Chemical Engineering, 2000, paper #506, Brazil.
  4. Colina, C. M.; Olivera-Fuentes, C. “Generalized Fluid Properties from the BACK Equation of State. (II) Virial Coefficients and Joule-Thomson Inversion Curves.” Proceedings of XIX Interamerican Congress of Chemical Engineering, 2000, paper #500, Brazil.
  5. Colina, C. M.; Olivera-Fuentes, C. “An Improved Three-Parameter Corresponding States Correlation of Inversion Curves for Non-Simple Fluids.” Proceedings of EQUIFASE 99, 1999, Vol. I, 308-314, Vigo, Spain.
  6. Colina, C. M.; Olivera-Fuentes, C. “Generalized Fluid Properties from the BACK Equation of State. (I) Critical and Saturation Properties.” Proceedings of EQUIFASE 99, 1999, Vol. I, 315-322, Vigo, Spain.
  7. Castillo, M. G.; Colina, C.; Olivera-Fuentes, C. “Prediction of Supercritical Fluid Properties from Cubic Equations of State with New Inversion-Based Cohesion Functions.” 7th Brazilian Congress of Engineering and Thermal Sciences, ENCIT 98, 1998, Vol. 2, 1427-1430, Rio de Janeiro, Brazil.
  8. Colina, C.; Santos, J. W.; Olivera-Fuentes, C. “On the High-Temperature Limit of the Cohesion Parameter in Cubic Equations of State.” Proceedings of EQUIFASE 95, 1995, EQ25.1-EQ25.14, Caracas, Venezuela.
  9. Colina, C.; Da Silva, F.; Santos, J. W.; Olivera-Fuentes, C. “The Effect of Volume Translation on the Joule-Thomson Inversion Curves Predicted from Cubic Equations of State.” Proceedings of EQUIFASE 95, 1995, EQ24.1-EQ24.9, Caracas, Venezuela.

Other Conference Proceedings

  1. Colina, C. M.; Walker, T. A.; Spontak, R. J.; Gubbins, K. E. “The Influence of High Pressure Carbon Dioxide on the Phase Behavior of PDMS/PEMS Blends: An Experimental and Theoretical Investigation.” 6th International Symposium on Supercritical Fluids, 2003, CDROM, Document MP2.pdf, Versailles, France.
  2. Turrens, L. F.; Colina, C. M.; Olivera-Fuentes, C.; Gubbins, K. E.; Vega, L. F. “Joule Thomson Inversion Curves for de n-Alkanes Series from a Molecular-Based Equation of State.” Rovira i Virgili University, ISBN 84-8424-054-1, II Jornadas de Ingeniería Termodinámica, 2001, 417-424, Spain.
  3. Turrens, L. F.; Vega, L. F.; Olivera-Fuentes, C.; Colina, C. M.; Gubbins, K. E. “Joule Thomson Inversion Curves for de n-Alkanes Series from the Soft-SAFT Equation of State.” AIChE, 2001, presentation record 115d, Reno.
  4. Colina, C. M.; Olivera-Fuentes, C. “Prediction of the Inversion Curve of Air from Cubic Equations of State.” Proceedings of XVI Congreso Panamericano de Ingeniería Mecánica, Eléctrica y Ramas Afines, 1997, Santiago de Chile, Chile.