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Dr. Ioannis Economou

Dr. Ioannis Economou

Associate Dean for Academic Affairs, Professor

Office Number: 253J
Office Phone: +974.4423.0549


Dr. Economou's research focuses on the design, development, validation and application of state-of-the art models for the prediction of structure and physical properties of complex chemical systems that are of interest to oil & gas and chemical industry, to the protection of natural environment, and to the society, at large. Our models span a broad range of time and length scales, including:

  1. sub-molecular calculations using quantum mechanics techniques,
  2. molecular simulations using Molecular Dynamics and Metropolis Monte Carlo methods, and
  3. macroscopic engineering models such as equations of state rooted to Statistical Mechanics.

Development of new models and predictions generated from these models are validated against experimental data from the literature or measured in our partner's laboratories. For our simulations, we are using the state of the art high performance computing facilities of Texas A&M University at Qatar.

Research activities refer both to basic fundamental research as well as applied research. In all cases, the research projects in which we are involved are carefully selected with the aim to maximize our contribution to the international academic and industrial community. To this end, we collaborate with academic and industrial research groups in Europe and North America which are world leaders in their respective fields.

 On-going research projects include:

Molecular Modeling and Simulation:

  • Thermodynamic and transport properties of water – carbon dioxide – salt systems,
  • Gas hydrate multi-phase equilibria,
  • Microscopic structure and physical properties of metal organic frameworks (MOFs) for gas separation,
  • Hydrocarbon fluids under confinement,
  • Ionic liquids in pure and in mixture with supercritical CO2 and other gases,
  • Sorption and diffusion of small molecules (CO, H2 and H2O) in heavy hydrocarbons, related to Gas-To-Liquid process for production of high value hydrocarbon fuels.

Molecular Thermodynamics and Equation of State Development with Emphasis to Carbon Capture and Sequestration:

  1. Equations of state for electrolyte mixtures,
  2. Novel algorithms for multicomponent multiphase equilibrium calculations including near critical conditions,
  3. Thermodynamic models for primary and derivative properties of CO2 mixtures,
  4. Equations of state for confined fluids.

Education

  • PhD in Chemical Engineering, The Johns Hopkins University, Baltimore, MD, USA. 1992     
  • Diploma of Chemical Engineering, National Technical University of Athens, Greece. 1987

Experience

2017 – Present, Associate Dean for Academic Affairs, Texas A&M University at Qatar 

2013 – Present, Professor of Chemical Engineering, Texas A&M University at Qatar

2009 – 2012, Associate Provost for Graduate Studies and Professor of Chemical Engineering, The Petroleum Institute, Abu Dhabi, UAE

1995 – 2009, Researcher to Laboratory Director, Molecular Thermodynamics and Modelling of Materials Laboratory, National Center for Scientific Research “Demokritos”, Aghia Paraskevi, Greece

1994 – 1995, Post-doctoral fellow, Exxon Research & Engineering Company, Florham Park, New Jersey, USA

1993 – 1994, Post-doctoral fellow, Delft University of Technology, Delft, The Netherlands.

1992 – 1993, Military service, Greek Navy, Greece.

1988 – 1992, Research Assistant, The Johns Hopkins University, Baltimore, Maryland, USA.

Visiting faculty / research positions held at The American College of Greece (2007 – 2009), Open University of Greece (2002 – 2009), Technical University of Denmark (2001 and 2006 – 2007), Princeton University, USA (2004), University College London, UK (1994 – 1996).

Professional Service (selected with focus to the last decade)

  • Editor, Fluid Phase Equilibria, 2017 - .
  • Member of the Editorial Board, Journal of Chemical and Engineering Data, 2016 - ; Journal of Supercritical Fluids, 2017 - ; Chemical Engineering Research and Design, 2014 – 2016.
  • Guest Editor, Molecular Physics, Journal of Computational Science.
  • Member of the IChemE Medals and Prizes Committee, 2014 - .
  • Founding Chairman, Working Party on Thermodynamics and Transport Properties, European Federation of Chemical Engineering, 2007 – 2014. 41 members from 23 countries. 
  • Member of Research Advisory Council, University Teknologi Petronas, Malaysia, 2011 – 2013. 
  • Member of the Organizing and/or Scientific Committee for the series of conferences International Conference on Properties and Phase Equilibria for Product and Process Design (2004 - ), Thermodynamics (2011 - ).
  • External examiner for PhD thesis at the following institutions: National Technical University of Athens, Greece; Sorbonne Université, Paris, France; Imperial College London, UK; Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany; Universidade do Porto, Portugal; University of Santiago de Compostela, Spain; University of Athens, Greece; Université Paris XIII (Paris-Nord), Villetaneuse, France; University of Ioannina, Greece; Université Paris-Sud XI, Orsay, France; Technical University of Denmark, Denmark ; Delft University of Technology, The Netherlands; Universitat Autònoma de Barcelona, Spain; Universitat Rovira I Virgili, Spain.

Publications

Dr. Economou has published 193 peer-reviewed papers in international journals and has given more than 300 presentations in international conferences, universities and industry.  The complete list of publications can be found here: http://scholar.google.com/citations?user=EIcI9NwAAAAJ&hl=en

His recent publications (2017 – 2019) include:

164. H. Jiang, I.G. Economou and A.Z. Panagiotopoulos, “Phase Equilibria of Water / CO2 and Water / n-Alkane Mixtures from Polarizable Models”, J. Phys. Chem. B, 121(6), 1386 – 1395 (2017).

165. H. Jiang, I.G. Economou and A.Z. Panagiotopoulos, “Molecular Modeling of Thermodynamic and Transport Properties for CO2 and Aqueous Brines”, Acc. Chem. Res., 50(4), 751 – 758 (2017).

166. T.M. Koller, J. Ramos, P.S. Schulz, I.G. Economou, M.H. Rausch and A.P. Fröba, “Thermophysical Properties of Homologous Tetracyanoborate Based Ionic Liquids Using Experiments and Molecular Simulations”, J. Phys. Chem. B, 121(16), 4145 – 4157 (2017).

167. N.I. Papadimitriou, I.N. Tsimpanogiannis, I.G. Economou and A.K. Stubos, “Storage of H2 in Clathrate Hydrates: Evaluation of Different Force-Fields used in Monte Carlo Simulations”, Mol. Phys., 115(9-12), 1274 – 1285 (2017).

168. M. Vasileiadis, L.D. Peristeras, K.D. Papavasileiou and I.G. Economou, “Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization”, Energy & Fuels, 31(6), 6004-6018 (2017).

169. P. Krokidas, M. Castier and I.G. Economou, “Computational Study of ZIF-8 and ZIF-67 Performance for Separation of Gas Mixtures”, J. Phys. Chem. C, 121(33), 17999 – 18011 (2017).

170. P. Kastanidis, G.E. Romanos, A.K. Stubos, I.G. Economou and I.N. Tsimpanogiannis, “Two- and Three-Phase Equilibrium Experimental Measurements for the Ternary CH4 + CO2 + H2O Mixture”, Fluid Phase Equil., 451, 96 – 105 (2017).

171. L.F.M. Franco, I.G. Economou and M. Castier, “Statistical Mechanical Model for Adsorption Coupled with SAFT-VR Mie Equation of State”, Langmuir, 33(42), 11291 – 11298 (2017).

172. C. Giraudet, K.D. Papavasileiou, M.H. Rausch, J. Chen, A. Kalantar, G.P. van der Laan, I.G. Economou and A.P. Fröba, “Characterization of Water Solubility in n-Octacosane using Raman Spectroscopy”, J. Phys. Chem. B, 121(47), 10665 – 10673 (2017).

173. L.F.M. Franco, M. Castier and I.G. Economou, “Two-Body Perturbation Theory Versus First Order Perturbation Theory: A Comparison Based on the Square-Well Fluid”, J. Chem. Phys., 147(21), 214108-1 – 214108-6 (2017).

174. N.I. Papadimitriou, I.N. Tsimpanogiannis, I.G. Economou and A.K. Stubos, “Identification of Conditions for Increased Methane Storage Capacity in sII and sH Clathrate Hydrates from Monte Carlo Simulations”, J. Chem. Thermodyn., 117, 128 – 137 (2018).

175. M.S. Santos, L.F.M. Franco, M. Castier and I.G. Economou, “Molecular Dynamics Simulation of n-Alkanes and CO2 Confined by Calcite Nanopores”, Energy & Fuels, 32(2), 1934 – 1941 (2018).

176. P. Krokidas, S. Moncho, E.N. Brothers, M. Castier and I.G. Economou, “Tailoring the Gas Separation Efficiency of Metal Organic Framework ZIF-8 Through Metal Substitution: A Computational Study”, Phys. Chem. Chem. Phys., 20(7), 4879 – 4892 (2018).

177. M. Selam, I.G. Economou and M. Castier, “Thermodynamic Properties of Aqueous Solutions of Strongly Dissociating Salts with the eSAFT-VR Mie Equation of State”, Fluid Phase Equil., 464, 47 – 63 (2018).

178. I.N. Tsimpanogiannis and I.G. Economou, “Monte Carlo Simulation Studies of Clathrate Hydrates: A Review”, J. Supercrit. Fluids, 134, 51 – 60 (2018).

179. M. Vasileiadis, L.D. Peristeras, K.D. Papavasileiou and I.G. Economou, “Transport Properties of Shale Gas in Relation to Kerogen Porosity”, J. Phys. Chem. C, 122(11), 6166 – 6177 (2018).

180. P. Kastanidis, V.K. Michalis, G.E. Romanos, A.K. Stubos, I.G. Economou and I.N. Tsimpanogiannis, “On the Solubility of Methane and Carbon Dioxide in the Aqueous Phase of the Ternary (Methane + Carbon Dioxide + Water) Mixture: Experimental Measurements and Molecular Dynamics Simulations”, J. Chem. Eng. Data, 63(4), 1027 – 1035 (2018).

181. A. Mohamed, P. Krokidas and I.G. Economou, “CO2 Selective Metal Organic ZIF-8 Modified Through Ionic Liquid Encapsulation: A Computational Study”, J. Comput. Sci., 27, 183 – 191 (2018).

182. I.K. Nikolaidis, L.F.M. Franco, L.N. Vechot and I.G. Economou, “Modeling of Physical Properties and Vapor – Liquid Equilibrium of Ethylene and Ethylene Mixtures with Equations of State”, Fluid Phase Equil., 470, 149 – 163 (2018).

183. I.K. Nikolaidis, V.S. Samoili, E.C. Voutsas and I.G. Economou, “Solid – Liquid – Gas Equilibrium of Methane n-Alkane Binary Mixtures”, Ind. Eng. Chem. Res., 57(25), 8566 – 8583 (2018).

184. I.N. Tsimpanogiannis, J. Costandy, P. Kastanidis, S. El Meragawi, V.K. Michalis, N.I. Papadimitriou, S.N. Karozis, N.I. Diamantonis, O.A. Moultos, G.E. Romanos, A.K. Stubos and I.G. Economou, “Using Clathrate Hydrates for Gas Storage and Gas-Mixture Separations: Experimental and Computational Studies at Multiple Length Scales”, Molec. Phys., 116(15-16), 2041 – 2060 (2018).

185. K.D. Papavasileiou, V.K. Michalis, L.D. Peristeras, M. Vasileiadis, A. Striolo and I.G. Economou, “Molecular Dynamics Simulation of Water-Based Fracturing Fluids in Kaolinite Slit Pores”, J. Phys. Chem. C, 122(30), 17170 – 17183 (2018).

186. K.D. Papavasileiou, O.A. Moultos and I.G. Economou, “Prediction of Water/Oil Interfacial Tension at Elevated Temperatures and Pressures: A Molecular Dynamics Simulation Study with Biomolecular Force Fields”, Fluid Phase Equil., 476, 30 – 38 (2018).

187. A. Rahbari, R. Hens, I.K. Nikolaidis, A. Poursaeidesfahani, M. Ramdin, I.G. Economou, O.A. Moultos, D. Dubbeldam and T.J.H. Vlugt, “Computation of Partial Molar Properties Using Continuous Fractional Component Monte Carlo”, Molec. Phys., 116(21-22), 3331 – 3344 (2018).

188. N.I. Papadimitriou, I.N. Tsimpanogiannis, I.G. Economou and A.K. Stubos, “Monte Carlo Simulations of the Separation of a Binary Gas Mixture (CH4 + CO2) Using Hydrates”, Phys. Chem. Chem. Phys., 20(44), 28026 – 28038 (2018).

189. P. Krokidas, S. Moncho, E.N. Brothers, M. Castier, H.-K. Jeong and I.G. Economou, “On the efficient separation of gas mixtures with the mixed-linker zeolitic-imidazolate framework-7-8”, ACS Appl. Mater. Interfaces, 10(46), 39631 – 39644 (2018).

190. I.K. Nikolaidis, A. Poursaeidesfahani, Z. Csaszar, M. Ramdin, T.J.H. Vlugt, I.G. Economou and O.A. Moultos, “Modeling the Phase Equilibria of Asymmetric Hydrocarbon Mixtures Using Molecular Simulation and Equations of State”, AIChE J., 65(2), 792-803 (2019).

191. M.S. Santos, M. Castier and I.G. Economou, “Molecular Dynamics Simulation of Electrolyte Solutions Confined by Calcite Mesopores”, Fluid Phase Equil., 487, 24 – 32 (2019).

192. I.N. Tsimpanogiannis, O.A. Moultos, L.F.M. Franco, M.B. de M. Spera, M. Erdős and I.G. Economou, “Self-Diffusion Coefficient of Bulk and Confined Water: A Critical Review of Classical Molecular Simulation Studies”, Mol. Simul., in press, (2019).

193. I.N. Tsimpanogiannis, V.K. Michalis and I.G. Economou, “Enthalpy of Dissociation of Methane Hydrates at a Wide Pressure and Temperature Range”, Fluid Phase Equil., in press (2019).