Publications

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Journal Papers (Google Scholar Page)

  1. A.K. Pervaje, C.C. Walker, E.E. Santiso, “Molecular simulation of polymers with a SAFT-γ Mie approach”, Molecular Simulation 45 (14-15), 1223-1241 (2019).
  2. C. Liu, F. Cao, S.A. Kulkarni, G.P.F. Wood, E.E. Santiso, “Understanding Polymorph Selection of Sulfamerazine in Solution”, Cryst. Growth Des. 19 (12), 6925- 6934 (2019).
  3. J.A. Clark, E.E. Santiso, A.L. Frischknecht, “Morphology and proton diffusion in a coarse-grained model of sulfonated poly (phenylenes)”, Journal of Chemical Physics 151 (10), 104901 (2019).
  4. J.C. Tilly, A.K. Pervaje, D.L. Inglefield Jr, A.T. Detwiler, E.E. Santiso, S.A. Khan, R.J. Spontak, “Thermomechanical and Free-Volume Properties of Polyester–Polyol Films for Coatings Applications: Role of Diol Composition”, ACS Applied Polymer Materials 1 (9), 2398-2406 (2019).
  5. L.J. Weiser, E.E. Santiso, “A CGenFF‐based force field for simulations of peptoids with both cis and trans peptide bonds”, Journal of Computational Chemistry 40 (22), 1946-1956 (2019).
  6. K. Shi, E.E. Santiso, K.E. Gubbins, “Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces”, Langmuir 35 (17), 5975-5986 (2019).
  7. C.C. Walker, J. Genzer, E.E. Santiso, “Development of a fused-sphere SAFT-γ Mie force field for poly(vinyl alcohol) and poly(ethylene)”, Journal of Chemical Physics 150 (3), 034901 (2019).
  8. J.C. Tilly, A.K. Pervaje, D.L. Inglefield, E.E. Santiso, R.J. Spontak, S.A. Khan, “Spectroscopic and Rheological Cross-Analysis of Polyester Polyol Cure Behavior: Role of Polyester Secondary Hydroxyl Content”, ACS Omega 4 (1), 932-939 (2019).
  9. A. Mishra, T. Li, F. Li, E.E. Santiso, “Oxygen Vacancy Creation Energy in Mn-Containing Perovskites: An Effective Indicator for Chemical Looping with Oxygen Uncoupling”, Chemistry of Materials 31 (3), 689-698 (2018).
  10. A.K. Pervaje, J.C. Tilly, D.L. Inglefield Jr, R.J. Spontak, S.A. Khan, E.E. Santiso, “Modeling polymer glass transition properties from empirical monomer data with the SAFT-γ Mie force field”, Macromolecules 51 (23), 9526-9537 (2018).
  11. C. Liu, G.P.F. Wood, E.E. Santiso, “Modelling nucleation from solution with the string method in the osmotic ensemble”, Molecular Physics 116 (21-22), 2998-3007 (2018).
  12. M.J. King, P.L. Theofanis, P.C. Lemaire, E.E. Santiso, G.N. Parsons, “Ab initio analysis of nucleation reactions during tungsten atomic layer deposition on Si(100) and W(110) substrates”, Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 36 (6), 061507 (2018).
  13. K.E. Gubbins, K. Gu, L. Huang, Y. Long, J.M. Mansell, E.E. Santiso, K. Shi, M. Śliwińska-Bartkowiak, D. Srivastava, “Surface-Driven High-Pressure Processing”, Engineering 4 (3), 311-320 (2018).
  14. K. Shi, K. Gu, Y. Shen, D. Srivastava, E.E. Santiso, K.E. Gubbins, “High-density equation of state for a two-dimensional Lennard-Jones solid”, Journal of Chemical Physics 148 (17), 174505 (2018).
  15. J.A. Clark, E.E. Santiso, “Carbon Sequestration through CO2 Foam-Enhanced Oil Recovery: A Green Chemistry Perspective”, Engineering 4 (3), 336-342 (2018).
  16. D. Srivastava, C.H. Turner, E.E. Santiso, K.E. Gubbins, “The nitric oxide dimer reaction in carbon nanopores”, The Journal of Physical Chemistry B 122 (13), 3604-3614 (2017).
  17. D. Srivastava, E.E. Santiso, K.E. Gubbins, “Pressure enhancement in confined fluids: effect of molecular shape and fluid–wall interactions”, Langmuir 33 (42), 11231-11245 (2017).
  18. D. Srivastava, E.E. Santiso, K.E. Gubbins, F.L. Barroso da Silva, “Computationally Mapping pKa Shifts Due to the Presence of a Polyelectrolyte Chain around Whey Proteins”, Langmuir 33 (42), 11417-11428 (2017).
  19. L.J. Weiser, E.E. Santiso, “Molecular modeling studies of peptoid polymers”, AIMS Materials Science 4 (5), 1029-1051 (2017).
  20. X. He, Y. Shen, F.R. Hung, E.E. Santiso, “Heterogeneous Nucleation from a Supercooled Ionic Liquid on a Carbon Surface”, J. Chem. Phys. 145, 211919 (2016).
  21. X. He, Y. Shen, F.R. Huang, E.E. Santiso, “Homogeneous Nucleation of [dmim+][Cl−] from its Supercooled Liquid Phase: A Molecular Simulation Study”, Foundations of Molecular Modeling and Simulation, 107-123 (2016).
  22. M. Wojnilowicz, M. Totora, B.H. Bobay, E. Santiso, M. Caruso, L. Micheli, S. Venanzi, S. Menegatti, F. Cavalieri, “A combined approach for predicting the cytotoxic effect of drug-nanoaggregates”, J. Mater. Chem. B 4, 6516-6523 (2016).
  23. A. Mishra, N. Galinsky, F. He, E.E. Santiso, F. Li, “Perovskite-Structured AMn(x)B(1-x)O(3) (A = Ca or Ba; B = Fe or Ni) Redox Catalysts for Partial Oxidation of Methane”, Catal. Sci. Tech. 6, 4535 (2016).
  24. P.D. Chopade, B. Sarma, E.E. Santiso, J. Simpson, J.C. Fry, N. Yurttas, K.L. Biermann, J. Chen, B.L. Trout, A.S. Myerson, “On the Connection between Nonmonotonic Taste Behavior and Molecular Conformation in Solution: The Case of Rebaudioside-A”, J. Chem. Phys. 143, 244301 (2015).
  25. E.E. Santiso, B.L. Trout, “A General Method for the Molecular Modeling of Nucleation from the Melt”, J. Chem. Phys. 143, 174109 (2015).
  26. X. He, Y. Shen, F.R. Hung, E.E. Santiso, “Molecular Simulation of Homogeneous Nucleation of Crystals of an Ionic Liquid from the Melt”, J. Chem. Phys. 143, 124506 (2015).
  27. C. Herdes, E.E. Santiso, C. James, J. Eastoe, E.A. Müller, “Modelling the Interfacial Behaviour of Dilute Light-Switching Surfactant Solutions”, J. Colloid Interf. Sci. 445, 16-23 (2015).
  28. E.E. Santiso, “Understanding the Effect of Adsorption on Activated Processes using Molecular Theory and Simulation”, Mol. Simulat. 40, 664-677 (2014).
  29. E.E. Santiso, C. Herdes, E.A. Müller, “On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics”, Entropy 15, 3734-3745 (2013).
  30. E.E. Santiso, N. Musolino, B.L. Trout, “Design of Linear Ligands for Selective Separation Using a Genetic Algorithm Applied to Molecular Architecture”, J. Chem. Inf. Model. 53, 1638–1660 (2013).
  31. Surasak Chunsrivirot, E.E. Santiso, B.L. Trout, “Binding Affinity of a Small Molecule to an Amorphous Polymer in a Solvent. Part 2: Preferential Binding to a Surface”, Langmuir 27, 12396-404 (2011).
  32. M. Shah, E.E. Santiso, B.L. Trout, “Computer Simulations of Homogeneous Nucleation of Benzene from the Melt”, J. Phys. Chem. B 115, 10400 (2011).
  33. A. Centrone, E.E. Santiso, T.A. Hatton, “Separation of Chemical Reaction Intermediates by Metal-Organic Frameworks”, Small 7, 2356 (2011).
  34. E.E. Santiso, B.L. Trout, “A General Set of Order Parameters for Molecular Crystals”, J. Chem. Phys. 134, 064109 (2011).
  35. S. Paul, E.E. Santiso, M.B. Nardelli, “Sequestration and Selective Oxidation of Carbon Monoxide on Graphene Edges”, J. Phys. Cond. Matt. 21, 355008 (2009).
  36. L. Huang, E.E. Santiso, M.B. Nardelli, K.E. Gubbins, “Catalytic Role of Carbons in the Methane Decomposition for CO and CO2-Free Hydrogen Generation”, J. Chem. Phys. 128, 214702 (2008).
  37. E.E. Santiso, M.B. Nardelli, K.E. Gubbins, “Isomerization Kinetics of Small Hydrocarbons in Confinement”, Adsorption 14, 181 (2008).
  38. E.E. Santiso, M.B. Nardelli, K.E. Gubbins, “A Remarkable Shape-Catalytic Effect of Confinement on the Rotational Isomerization of Small Hydrocarbons”, J. Chem. Phys. 128, 034704 (2008).
  39. A. Jayaraman, E.E. Santiso, C.K. Hall, J. Genzer, “Theoretical Study of Kinetics of Zipping in Biomimetic Polymers”, Phys. Rev. E.  76, 011915 (2007) (also Virtual J. of Biological Physics, August 1, 2007).
  40. E.E. Santiso, M.K. Kostov, A.M. George, M.B. Nardelli, K.E. Gubbins, “Confinement Effects on Chemical Reactions – Toward an Integrated Rational Catalyst Design”, Appl. Surf. Sci. 253, 5570 (2007) (also Abstr. Paper Am. Chem. Soc. 233, 144-PHYS, March 25, 2007).
  41. E.E. Santiso, A.M. George, K.E. Gubbins, M.B. Nardelli, “Effect of Confinement by Porous Carbons on the Unimolecular Decomposition of Formaldehyde”, J. Chem. Phys. 125, 084711 (2006).
  42. H. Hoteit, E. Santiso, A. Firoozabadi, “An Efficient and Robust Algorithm for the Calculation of Gas-Liquid Critical Point of Multicomponent Petroleum Fluids”, Fluid Phase Equilib. 241, 186 (2006).
  43. E. Santiso, A. Firoozabadi, “Curvature Dependency of Surface Tension in Multicomponent Systems”, AICHE J. 52, 311 (2006).
  44. E.E. Santiso, A.M. George, C.H. Turner, M.K. Kostov, K.E. Gubbins, M.B. Nardelli, M. Sliwinska-Bartkowiak, “Adsorption and Catalysis: The Effect of Confinement on Chemical Reactions”, Appl. Surf. Sci. 252, 766 (2005).
  45. E.E. Santiso, A.M. George, M. Sliwinska-Bartkowiak, M.B. Nardelli, K.E. Gubbins, “Effect of Confinement on Chemical Reactions”, Adsorption 11, 349 (2005).
  46. M. Sliwinska-Bartkowiak, F.R. Hung, E.E. Santiso, B. Coasne, G. Dudziak, F.R. Siperstein, K.E. Gubbins, “Effect of Confinement on Freezing of CCl4 in Cylindrical Pores”, Adsorption 11, 391 (2005).
  47. M.K. Kostov*, E.E. Santiso*, A.M. George, K.E. Gubbins, M.B. Nardelli, “Dissociation of Water on Defective Carbon Substrates”, Phys. Rev. Lett. 95, 136105 (2005).
  48. F.R. Hung, B. Coasne, E.E. Santiso, K.E. Gubbins, F.R. Siperstein, M. Sliwinska-Bartkowiak, “Molecular Modeling of Freezing of Simple Fluids Confined Within Carbon Nanotubes”, J. Chem. Phys. 122, 144706 (2005).
  49. E.E. Santiso, K.E. Gubbins, “Multi-Scale Molecular Modeling of Chemical Reactivity”, Mol. Simulat. 30, 699 (2004).
  50. B. Coasne, K.E. Gubbins, F. Hung, E. Santiso, M. Sliwinska-Bartkowiak, “Phase Transitions and Chemical Reactions at the Nano-Scale: Effects of Confinement”, Abstr. Paper Am. Chem. Soc. 227, U1206 (2004).
  51. E. Santiso, E.A. Müller, “Dense Packing of Binary and Polydisperse Hard Spheres”, Mol. Phys. 100, 2461 (2002).

Book Chapters

  1. E.E. Santiso, “Introduction to bash Scripting”, in Introduction to Scientific and Technical Computing, F. Willmore, E. Jankowski, C. Colina (Eds.), CRC Press (2016).
  2. E.E. Santiso, “Operating Systems Overview”, in Introduction to Scientific and Technical Computing, F. Willmore, E. Jankowski, C. Colina (Eds.), CRC Press (2016).
  3. E.E. Santiso, L. Huang, K.E. Gubbins, M.K. Kostov, A.M. George, M.B. Nardelli, “Ab Initio Simulations of Chemical Reactions in Nanostructured Carbon Materials”, in Quantum Chemical Calculations of Surfaces and Interfaces of Materials, V.A. Basiuk, P. Ugliengo (Eds.), American Scientific Publishers, Valencia, CA (2010).
  4. L. Iturralde, E. Santiso, F. Morales, “Mass Transfer Coefficients for the Adsorption of Pollutants from Aqueous Effluents Using a Pore Diffusion Model”, in Chemical Industry and Environment II, v. 1, N. Piccinini and R. Delorenzo (Eds.), Politecnico di Torino, Torino, Italy (1996), p. 95.

Selected Recent Presentations

  1. “Undestanding the Nucleation of Molecular Crystals: Advances and Challenges”, Dept. of Chemical and Biomolecular Engineering, University of Pennsylvania (2016).
  2. “Undestanding the Nucleation of Molecular Crystals”, Dept. of Chemical Engineering, Vanderbilt University (2016).
  3. “Understanding the Non-Monotonic Taste Behavior of Rebaudioside-A”, at the CECAM Workshop, “Controlling Food Protein Folding and Aggregation: Challenges and Perspectives in Industry, Experiments and Simulation”, University College Dublin, Ireland (2016).
  4. “Development of a CGenFF-based Force Field for Peptoids”, Dept. of Pharmaceutical Sciences, University of São Paulo, Ribeirão Preto, Brazil (2016).