Skip Navigation
Dr. Ioannis Economou

Dr. Ioannis Economou


Office Number: 219L
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 isomer separation,

  • 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:

  • Equations of state for electrolyte mixtures,

  • Novel algorithms for multiphase equilibrium calculations including near critical conditions,

  • Thermodynamic models for primary and derivative properties of CO2 mixtures,

  • Equations of state for confined fluids.



  • PhD in Chemical Engineering, The Johns Hopkins University, Baltimore, MD, USA.  1992     

  • Diploma of Chemical Engineering, National Technical University of Athens, Greece. 1987.


​ 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).   


  • Chairman, Working Party on Thermodynamics and Transport Properties, European Federation of Chemical Engineering, 2007 – . 41 members from 23 countries. 

  • Member of Research Advisory Council, University Teknologi Petronas, Malaysia, 2011 – 2013. 

  •  Member of the International Scientific Review Committee of the Directorate of Applied Chemistry and Physical Chemistry, Institut Français du Pétrole, Paris, France, June 2008.

  •  Member of the Greek National Council for Research and Technology, October 2003 – September 2004.

  • External examiner for PhD thesis at the following institutions:

  • Department of Chemical Engineering, Imperial College London, United Kingdom, November 2011.

  • Department of Chemical and Biological Engineering, Universidade do Porto, Portugal, September 2011.

  • Department of Chemical Engineering, University of Santiago de Compostela, Spain, May 2010.

  • Department of Chemistry, University of Athens, Greece, March 2009.

  • Department of Process Engineering, Université Paris XIII (Paris-Nord), Villetaneuse, France, September 2008.

  • Department of Materials Science, University of Ioannina, Greece, February 2008. 

  • Department of Physical Chemistry, Université Paris-Sud XI, Orsay, France, October 2007.

  • Department of Chemical Engineering, Technical University of Denmark, Denmark, June 2002 and December 2006.

  • Department of Chemical Engineering, Delft University of Technology, The Netherlands, December 2006.

  • Department of Chemistry, Universitat Autònoma de Barcelona, Spain, December 2006.

  • Department of Chemical Engineering, Universitat Rovira I Virgili, Spain, Spring 2003.


​Dr. Economou has published 140 peer-reviewed papers in international journals and has given more than 280 presentations in international conferences, universities and industry. His recent publications (2012 – 2015) include:

  1. Z.A. Makrodimitri, D.J.M. Unruh and I.G. Economou, "Molecular Simulation and Macroscopic Modeling of the Diffusion of Hydrogen, Carbon Monoxide and Water in Heavy n-Alkane Mixtures", Phys. Chem. Chem. Phys., 14(12), 4133 – 4141 (2012).

  2. T. Koller, M.H. Rausch, P.S. Schulz, M. Berger, P. Wasserscheid, I.G. Economou, A. Leipertz and A.P. Fröba, "Viscosity, Interfacial Tension, Self Diffusion Coefficient, Density, and Refractive Index of the Ionic Liquid 1-Ethyl-3-methylimidazolium Tetracyanoborate as a Function of Temperature at Atmospheric Pressure", J. Chem. Eng. Data, 57(3), 828 – 835 (2012).

  3. N.M. Garrido, A.J. Queimada, M. Jorge, I.G. Economou and E.A. Macedo, "Prediction of the n-Hexane/Water and 1-Octanol/Water Partition Coefficients for Environmentally Relevant Compounds using Molecular Simulation", AIChE J., 58(6) 1929 – 1938 (2012). 

  4. G. Jackson and I.G. Economou, "Foreword to Special Issue for Thermodynamics 2011 Conference", Mol. Phys., 110(11-12), 1053 – 1056 (2012). 

  5. T. Koller, J. Ramos, N.M. Garrido, A.P. Fröba, I.G. Economou, "Development of a United-Atom Force Field for 1-Ethyl-3-methylimidazolium Tetracyanoborate Ionic Liquid", Mol. Phys., 110(11-12), 1115 – 1126 (2012). 

  6. E. Androulaki, J. Ramos, N. Vergadou and I.G. Economou, "Microscopic Structure of Ionic Liquids Based on Molecular Dynamics Simulation", Mol. Phys., 110(11-12), 1139 – 1152 (2012).

  7. G.P. Lithoxoos, L.D. Peristeras, G.C. Boulougouris and I.G. Economou, "Monte Carlo Simulation of CO2 and CO Adsorption on Activated Graphite", Mol. Phys., 110(11-12), 1153 – 1160 (2012).

  8. N. Diamantonis and I.G. Economou, "Modeling the Phase Equilibria of H2O – CO2 Mixture with PC-SAFT and tPC-PSAFT Equations of State", Mol. Phys., 110(11-12), 1205 – 1212 (2012). 

  9. S.J. Keasler*, S.M. Charan, C.D. Wick, I.G. Economou and J.I. Siepmann, "Transferable Potentials for Phase Equilibria – United Atom Description of Five- and Six-Membered Cyclic Alkanes and Ethers", J. Phys. Chem. B, 116(36), 11234 – 11246 (2012).

  10. N.I. Diamantonis, G.C. Boulougouris, E. Mansoor, D.M. Tsangaris and I.G. Economou, "Evaluation of Cubic, SAFT, and PC-SAFT Equations of State for the Vapor-Liquid Equilibrium Modeling of CO2 Mixtures with Other Gases", Ind. Eng. Chem. Res., 52(10), 3933 – 3942 (2013).

  11. T.M. Koller, M.H. Rausch, J. Ramos, P.S. Schulz, P. Wasserscheid, I.G. Economou and A.P. Fröba, "Thermophysical Properties of the Ionic Liquids [EMIM][B(CN)4] and [HMIM][B(CN)4]", J. Phys. Chem. B, 117(28), 8512 – 8523 (2013).

  12. N.I. Diamantonis, G.C. Boulougouris, D.M. Tsangaris, M.J. El Kadi, H. Saadawi, S. Negahban and I.G. Economou, "Thermodynamic and Transport Property Models for Carbon Capture and Sequestration (CCS) Processes with Emphasis on CO2 Transport", Chem. Eng. Res. Des., 91(10), 1793 – 1806 (2013).

  13. A.D. Cortés Morales, I.G. Economou, C.J. Peters and J.I. Siepmann, "Influence of Simulation Protocols on the Efficiency of Gibbs Ensemble Monte Carlo Simulations", Mol. Simul., 39(14-15), 1135 – 1142 (2013).

  14. A. Heller, T.M. Koller, M.H. Rausch, M.S.H. Fleys, A.N. René Bos, G.P. van der Laan, Z.A. Makrodimitri, I.G. Economou, and A.P. Fröba, "Simultaneous Determination of Thermal and Mutual Diffusivity of Binary Mixtures of n-Octacosane with Carbon Monoxide, Hydrogen, and Water by Dynamic Light Scattering", J. Phys. Chem. B, 118(14), 3981 – 3990 (2014).

  15. I.N. Tsimpanogiannis, I.G. Economou and A.K. Stubos, "Methane Solubility in Aqueous Solutions Under Two–Phase (H–Lw) Hydrate Equilibrium Conditions", Fluid Phase Equilib., 371, 106 – 120 (2014).

  16. O.A. Moultos, I.N. Tsimpanogiannis, A.Z. Panagiotopoulos and I.G. Economou, "Atomistic Molecular Dynamics Simulations of CO2 Diffusivity in H2O for a Wide Range of Temperatures and Pressures", J. Phys. Chem. B, 118(20), 5532 – 5541 (2014).  

  17. R.M. Woolley, M. Fairweather, C.J. Wareing, C. Proust, J. Hebrard, D. Jamois, V.D. Narasimhamurthy, I.E. Storvik, T. Skjold, S.A.E.G. Falle, S. Brown, H. Mahgerefteh, S. Martynov, S.E. Gant, D.M. Tsangaris, I.G. Economou, G.C. Boulougouris and N.I. Diamantonis, "An Integrated, Multi-scale Modelling Approach for the Simulation of Multiphase Dispersion from Accidental CO2 Pipeline Releases in Realistic Terrain", Int. J. Greenhouse Gas Control, 27, 221 – 238 (2014).

  18. N.I. Papadimitriou, I.N. Tsimpanogiannis, I.G. Economou and A.K. Stubos, "Influence of Combining Rules on the Cavity Occupancy of Clathrate Hydrates by Monte Carlo Simulations", Mol. Phys., 112(17), 2258 – 2274 (2014).

  19. G.A. Orozco, I.G. Economou and A.Z. Panagiotopoulos, "Optimization of Intermolecular Potential Parameters for the CO2 / H2O System", J. Phys. Chem. B, 118(39), 11504 – 11511 (2014).

  20. E. Androulaki, N. Vergadou and I.G. Economou, "Analysis of the Heterogeneous Dynamics of Imidazolium-Based [Tf2N-] Ionic Liquids Using Molecular Simulation", Mol. Phys., 112(20), 2694 – 2706 (2014).

  21. I.G. Economou, G.M. Kontogeorgis, R. Dohrn and J.-C. de Hemptinne, "Advances in Thermodynamics for Chemical Process and Product Design", Editorial, Chem. Eng. Res. Des., 92(12), 2793 – 2794 (2014).

  22. I.G. Economou, J.-C. de Hemptinne, R. Dohrn, E. Hendriks, K. Keskinen and O. Baudouin, "Industrial Use of Thermodynamics Workshop: Round Table Discussion on 8 July 2014", Chem. Eng. Res. Des., 92(12), 2795 – 2796 (2014).

  23. N.I. Diamantonis, I.N. Tsimpanogiannis, I.G. Economou, N.I. Papadimitriou and A.K. Stubos, "Influence of Combining Rules on the Cavity Occupancy of Clathrate Hydrates using van der Waals-Platteeuw-Theory-Based Modeling", Chem. Eng. Res. Des., 92(12), 2992 – 3007 (2014).

  24. G.A. Orozco, O.A. Moultos, H. Jiang, I.G. Economou and A.Z. Panagiotopoulos, "Molecular Simulation of Thermodynamic and Transport Properties for the H2O + NaCl System", J. Chem. Phys., 141(23), 234507-1 – 234507-8 (2014).

  25. V.K. Michalis, J. Costandy, I.N. Tsimpanogiannis, A.K. Stubos and I.G. Economou, "Prediction of the Phase Equilibria of Methane Hydrates Using the Direct Phase Coexistence Methodology", J. Chem. Phys., 142(4), 044501-1 – 044501-12 (2015). Featured article in the cover page of the issue.

  26. T.M. Koller, A. Heller, M.H. Rausch, P. Wasserscheid, I.G. Economou and A.P. Fröba, "Mutual and Self Diffusivities in Binary Mixtures of [EMIM][B(CN)4] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations," J. Phys. Chem. B, 119(27), 8583 – 8592 (2015).

  27. H. Jiang, Z. Mester, O.A. Moultos, I.G. Economou and A.Z. Panagiotopoulos, "Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields", J. Chem. Theory Comput., 11(8), 3802 – 3810 (2015).

  28. Z.Α. Μakrodimitri, A. Heller, T.M. Koller, M.H. Rausch, M.S.H. Fleys, A.N.R. Bos, G.P. van der Laan, A.P. Fröba and I.G. Economou, "Viscosity of Heavy n-Alkanes and Diffusion of Gases Therein Based on Molecular Dynamics Simulations and Empirical Correlations", J. Chem. Thermodyn., 91, 101 – 107 (2015). 

  29. J. Costandy, V.K. Michalis, I.N. Tsimpanogiannis, A.K. Stubos and I.G. Economou, "The Role of Intermolecular Interactions in the Prediction of the Phase Equilibria of Carbon Dioxide Hydrates", J. Chem. Phys., 143(9), 094506-1 – 094506-8 (2015).

  30. O.A. Moultos, G.A. Orozco, I.N. Tsimpanogiannis, A.Z. Panagiotopoulos and I.G. Economou, "Atomistic Molecular Dynamics Simulations of H2O Diffusivity in Liquid and Supercritical CO2", Mol. Phys., in press (2015).

  31. O.A. Moultos, I.N. Tsimpanogiannis, A.Z. Panagiotopoulos and I.G. Economou, "Self-Diffusion Coefficients of the Binary (H2O + CO2) Mixture at High Temperatures and Pressures", J. Chem. Thermodyn., in press (2015).

  32. V.K. Michalis, O.A. Moultos, I.N. Tsimpanogiannis and I.G. Economou, "Molecular Dynamics Simulations of the Diffusion Coefficients of Light n-Alkanes in Water Over a Wide Range of Temperature and Pressure", Fluid Phase Equilib., in press (2015).