Selected Publications
2009
88. M. Yiannourakou, I.G. Economou and
I.A. Bitsanis,
“Phase Equilibrium of Colloidal Suspensions with Particle Size
Dispersity: A Monte Carlo Study”,
J. Chem. Phys., 130(19), 194902-1 - 194902-10 (2009).
87. G.E. Logotheti, J. Ramos, I.G.
Economou,
“Molecular Modeling of Imidazolium-Based [Tf2N-] Ionic Liquids:
Microscopic Structure, Thermodynamic and Dynamic Properties and Segmental Dynamics”,
J.
Phys. Chem. B, 113(20), 7211 - 7224 (2009).
86. I. Tsivintzelis, I.G. Economou and
G.M. Kontogeorgis,
“Modeling the Phase Behavior in Mixtures of Pharmaceuticals
with Liquid or Supercritical Solvents”,
J. Phys. Chem. B, 113(18), 6446 – 6458 (2009).
85. I. Tsivintzelis, I.G. Economou and
G.M. Kontogeorgis,
“Modeling the Solid – Liquid Equilibrium in Pharmaceutical –
Solvent Mixtures: Systems with Complex Hydrogen Bonding Behavior”,
AIChE J., 55(3), 756 – 770 (2009).
2008
84. E.K. Karakatsani, I.G. Economou, M.C.
Kroon, M.D. Bermejo, C.J. Peters and G.-J. Witkamp,
“Equation of State Modeling
of the Phase Equilibria of Ionic Liquid Mixtures at Low and High Pressure”,
Phys. Chem. Chem. Phys., 10(40), 6160 – 6168 (2008).
83. G. Tsolou, V.G. Mavrantzas, Z.A.
Makrodimitri, I.G. Economou and R. Gani,
“Atomistic Simulation of the Sorption
of Small Gas Molecules in Polyisobutylene”,
Macromolecules, 41(16), 6228 – 6238
(2008).
82. Z.A. Makrodimitri and I.G. Economou,
“Atomistic Simulation of Poly(dimethysiloxane) Permeability Properties to Gases
and n-Alkanes”,
Macromolecules, 41(15), 5899 – 5907 (2008).
81. I. Tsivintzelis, A. Grenner, I.G.
Economou and G.M. Kontogeorgis,
“Evaluation of the Non-Random Hydrogen Bonding
(NRHB) Theory and the simplified Perturbed Chain-Statistical Associating Fluid
Theory (sPC-SAFT). II. Liquid – Liquid Equilibria and Prediction of Monomer
Fraction in Hydrogen Bonding Systems”,
Ind. Eng. Chem. Res., 47(15), 5651 –
5659 (2008).
80. A. Grenner, I. Tsivintzelis, G.M.
Kontogeorgis, I.G. Economou and C. Panayiotou,
“Evaluation of the Non-Random
Hydrogen Bonding (NRHB) Theory and the simplified Perturbed Chain-Statistical
Associating Fluid Theory (sPC-SAFT). I. Vapor – Liquid Equilibria”,
Ind. Eng.
Chem. Res., 47(15), 5636 – 5650 (2008).
79. I.G. Economou, E.K. Karakatsani,
G.-E. Logotheti, J. Ramos and A. Vanin,
“Multi-scale Modeling of Structure,
Dynamic and Thermodynamic Properties of Imidazolium-Based Ionic Liquids: Ab
initio DFT Calculations, Molecular Simulation and Equation of State Predictions”,
Oil & Gas Sci. Tech., 63(3), 283 – 293 (2008).
78. Z. Kechagia, C. Kiparissides and I.G.
Economou,
“Determination of Liquid – Gas Partition Coefficients of BuA and MMA
by Headspace-Gas Chromatography Utilizing the Phase Ratio Variation Method”,
Fluid Phase Equil., 266, 21 – 30 (2008).
2007
77. E..K. Karakatsani and I.G. Economou,
"Phase Equilibrium Calculations for Multi-Component Polar Fluid Mixtures with tPC-PSAFT",
Fluid Phase Equil., 261, 265 - 271 (2007).
76. E..K. Karakatsani, I.G. Economou, M.C.
Kroon, C.J. Peters and G.-J. Witkamp,
“tPC-PSAFT Modeling of Gas Solubility in
Imidazolium-Based Ionic Liquids”,
J. Phys. Chem. C, 111(43), 15487 – 15492
(2007).
75. I.G. Economou, Z.A. Makrodimitri, G.M. Kontogeorgis and A. Tihic,
“Solubility of Gases and Solvents in Silicon Polymers: Molecular
Simulation and Equation of State Modeling”, Molec. Simul., 33(9-10), 851 - 860 (2007).
74. A.N. Rissanou, L.D. Peristeras and
I.G. Economou,
“Calculation of the Effect of Macromolecular Architecture on
Structure and Thermodynamic Properties of Linear – Tri-arm Polyethylene Blends
from Monte Carlo Simulation”,
Polymer, 48(13), 3883 – 3892 (2007).
73. A.N. Rissanou, M. Yiannourakou, I.G. Economou and I.A. Bitsanis, “Amorphous and Crystalline States of Ultrasoft Colloids: A Molecular Dynamics Study”, Rheol. Acta, 46(5), 755 - 764 (2007).
72. L.D. Peristeras, A.N. Rissanou, I.G. Economou and D.N. Theodorou,
“Novel Monte Carlo Molecular Simulation Scheme Using Identity-Altering
Elementary Moves for the Calculation of Structure and Thermodynamic
Properties of Polyolefin Blends”, Macromolecules, 40(8), 2904 - 2914 (2007).
71. C. Panayiotou, I. Tsivintzelis and I.G. Economou,
“Nonrandom
Hydrogen-Bonding Model of Fluids and Their Mixtures. 2. Multicomponent
Mixtures”,
Ind. Eng. Chem. Res., 46(8), 2628 - 2636 (2007). .
70. I. Tsivintzelis, T. Spyriouni and I.G. Economou,
“Modeling of Fluid
Phase Equilibria with Two Thermodynamic Theories: Non-Random Hydrogen
Bonding (NRHB) and Statistical Associating Fluid Theory (SAFT)”,
Fluid
Phase Equil., 253, 19 – 28 (2007).
69. Z.A. Makrodimitri, R. Dohrn and I.G. Economou,
“Atomistic
Simulation of Poly(dimethylsiloxane): Force Field Development,
Structure and Thermodynamic Properties of Polymer Melt and Solubility
of n-Alkanes, n-Perfluoroalkanes, Noble and Light Gases”,
Macromolecules, 40(5), 1720 – 1729 (2007).
200668. I.A. Bitsanis, A.N. Rissanou, M. Yiannourakou, I.G. Economou and D.
Vlassopoulos,
“Mesoscopic Simulations of T-Induced Solidification in
Dense Suspensions of Ultrasoft Supramolecules”,
Lecture Series on Comp.
and Comput. Sci., 6, 1 – 4 (2006).
67. E.A. Tritopoulou and I.G. Economou,
“Molecular Simulation of
Structure and Thermodynamic Properties of Pure Tri- and Tetra-Ethylene
Glycols and Their Aqueous Mixtures”,
Fluid Phase Equil., 248(2), 134 –
146 (2006).
66. A.N. Rissanou, I.G. Economou and A.Z. Panagiotopoulos,
“Monte Carlo
Simulation of the Phase Behavior of Model Dendrimers”,
Macromolecules,
39(18), 6298 – 6305 (2006).
65. Z.A. Makrodimitri, V.E. Raptis and I.G. Economou,
“Molecular Dynamics Simulation of Structure, Thermodynamic and Dynamic Properties of Poly(dimethylsilamethylene), Poly(dimethylsilatri-methylene) and their Alternating Copolymer”,
J. Phys. Chem. B, 110(32), 16047 – 16058 (2006).
64. E.K. Karakatsani, G.M. Kontogeorgis and I.G. Economou,
“Evaluation
of the Truncated Perturbed Chain – Polar Statistical Associating Fluid
Theory for Complex Mixture Fluid Phase Equilibria”,
Ind. Eng. Chem.
Res., 45(17), 6063 – 6074 (2006).
63. M.C. Kroon, E.K. Karakatsani, I.G. Economou, G.-J. Witkamp and C.J.
Peters,
“Modeling of the Carbon Dioxide Solubility in Imidazolium-Based
Ionic Liquids with the tPC-PSAFT Equation of State”,
J. Phys. Chem. B,
110(18), 9262 – 9269 (2006).
62. E.K. Karakatsani and I.G. Economou,
“Perturbed
Chain-Statistical Associating Fluid Theory Extended to Dipolar and
Quadrupolar Molecular Fluids”,
J. Phys. Chem. B, 110(18), 9252 – 9261
(2006).
61. A.N. Rissanou, M. Yiannourakou, I.G. Economou and I.A. Bitsanis,
“Temperature Induced Crystallization in Concentrated Suspensions of
Multi-Arm Star Polymers: A Molecular Dynamics Study”,
J. Chem. Phys.,
124(4), 044905-1 – 044905-11 (2006).
200560. T. Spyriouni and I.G. Economou,
"Evaluation of SAFT and PC-SAFT Models for the Description of Homo- and Co-Polymer Solution Phase Equilibria"
Polymer, 46(24), 10772 - 10781 (2005).
59. E.K. Karakatsani, T. Spyriouni and I.G. Economou,
"Extended SAFT Equations of State for Dipolar Fluids"
AIChE J., 51(8), 2328 - 2342 (2005).
58. M. Makowska-Janusik, H. Reis, M.G. Papadopoulos and I.G. Economou,
"Peculiarities of Electric Field Alignment of Non-Linear Optical (NLO) Chromophores Incorporated Into Thin Film Polymer Matrix"
Theor. Chem. Acc., 114(1), 153-158 (2005).
57. L. Peristeras, I.G. Economou and D.N. Theodorou,
"Structure and
Volumetric Properties of Linear and Triarm Star Polyethylenes from
Atomistic Monte Carlo Simulation Using New Internal Rearrangement Moves"
Macromolecules, 38(2), 386 - 397 (2005).
56. I.G. Economou, V.E. Raptis, V.S. Melissas, D.N. Theodorou, J. Petrou and J. Petropoulos,
"Molecular
Simulation of Structure, Thermodynamic and Transpor Properties of
Polymeric Membrane Materials for Hydrocarbon Separation"
Fluid Phase Equil., 228-229, 15 - 20 (2005).
200455. Alentiev, I.G. Economou, E. Finkelshtein, J. Petrou, V.E. Raptis, M. Sanopoulou, S. Soloviev, N. Ushakov and Y. Yampolskii,
"Transport Properties of Silmethylene Homo-polymers and Random Copolymers: Experimental Measurements and Molecular Simulation"
Polymer, 45(20), 6933-6944 (2004).
54. C. Panayiotou, M. Pantoula, E. Stefanis, I. Tsivintzelis and I.G. Economou,
"Nonrandom Hydrogen-Bonding Model of Fluids and Their Mixtures. 1. Pure Fluids"
Ind. Eng. Chem. Res., 43(20), 6592-6606 (2004).
53. I.G. Economou,
"Molecular Simulation of Phase Equilibria for Industrial Applications"
In Computer Aided Property Estimation for Process/Product Design, R. Gani and G. Kontogeorgis Eds., Elsevier Science, Vol. 19, pg. 279-307, Elsevier Science B.V., The Netherlands (2004).
52. V.E. Raptis, I.G. Economou, D.N. Theodorou, J. Petrou and J.H. Petropoulos,
"Molecular
Dynamics Simulation of Structure and Thermodynamic Properties of
Poly(dimethylsilamethylene) and Hydrocarbon Solubility Therein: Towards
the Development of Novel Membrane Materials for Hydrocarbon Separation"
Macromolecules, 37(3), 1102-1112 (2004).
51. M. Makowska-Janusik, H. Reis, M.G. Papadopoulos, I.G. Economou and N. Zacharopoulos,
"Molecular Dynamics Simulations of Electric Field Poled Nonlinear Optical Chromophores Incorporated in a Polymer Matrix"
J. Phys. Chem. B., 108(2), 588-596 (2004).
50. T. Lindvig, I.G. Economou, R.P. Danner, M.L. Michelsen and G.M. Kontogeorgis,
"Modelling of Multicomponent Vapor-Liquid Equilibria for Polymer-Solvent Systems"
Fluid Phase Equil., 220(1), 11-20 (2004).
200349. E.A. Tritopoulou, G.D. Pappa, E.C. Voutsas, I.G. Economou and D.P. Tassios,
"Modeling of Liquid-Liquid Phase Equilibria in Aqueous Solutions of Poly(ethylene glycol) with a UNIFAC-Based Model"
Ind. Eng. Chem. Res., 42(21), 5399-5408 (2003).
48. Oke, H. Mahgerefteh, I. Economou and Y. Rykov,
"A Transient Outflow Model for Pipeline Puncture"
Chem. Eng. Sci., 58(20), 4591-4604 (2003).
2002
47. N. Zacharopoulos and I.G. Economou,
"Morphology and Organization of Poly(propylene imine) Dendrimers in the Melt from Molecular Dynamics Simulation",
Macromolecules, 35(5), 1814 - 1821 (2002).
46. I.G. Economou,
"Statistical Associating Fluid Theory: A Successful Model for the Calculation of Thermodynamic and Phase Equilibrium Properties of Complex Fluid Mixtures",
Ind. Eng. Chem. Res., 41(5), 953 - 962 (2002).
45. S.A. Soloviev, Yu.P. Yampolskii, I.G. Economou, N.V. Ushakov and E.Sh. Finkelshtein,
"Thermodynamic Parameters of Hydrocarbon Sorption by Poly(silmethylenes)",
Pol. Sci. A, 44(3), 293 - 300 (2002).
200144. G.C. Boulougouris, I.G. Economou and D.N. Theodorou,
"Calculation of the Chemical Potential of Chain Molecules Using the Staged Particle Deletion Scheme",
J. Chem.Phys., 115(17), 8231-8237 (2001).
43. G.C. Boulougouris, E. Voutsas, I.G. Economou, D.N. Theodorou and D.P. Tassios,
"Henry's Constant Analysis for Water and Non-Polar Solvents from Experimental Data, Macroscopic Models and Molecular Simulation",
J. Phys. Chem. B, 105(32), 7792-7798 (2001).
42. I.G. Economou,
"Monte Carlo Simulation of Phase Equilibria of Aqueous Systems",
Fluid Phase Equil., 183-184, 259-269 (2001).
200041. N.M. Zouridakis, I.G. Economou, K.P. Tzevelekos, E.S. Kikkinides,
"Investigation of the Physicochemical Characteristics of Ancient Mortars by Static and Dynamic Studies",
Cem. Concr. Res., 30, 1151-1155 (2000).
40. G.C. Boulougouris, J.R. Errington, I.G. Economou, A.Z. Panagiotopoulos and D.N. Theodorou,
"Molecular Simulation of Phase Equilibria for Water - n-Butane and Water - n-Hexane Mixtures",
J. Phys. Chem. B, 104(20), 4958-4963 (2000).
39. I.G. Economou,
"Lattice-Fluid Theory Prediction of High-Density Polyethylene - Branched Polyolefin Blend Miscibility",
Macromolecules, 33(13), 4954-4960 (2000).
38. C. Mahgerefteh, P. Saha and I.G. Economou,
"Modeling Fluid Phase Transition Effects on Dynamic Behavior of ESDV",
AIChE J., 46(5), 997-1006 (2000).
37. E. Voutsas, G.C. Boulougouris, I.G. Economou and D.P. Tassios,
"Phase Equilibria of Water/Hydrocarbon Systems from two Equations of State Using the Thermodynamic Perturbation Theory",
Ind. Eng. Chem. Res., 39(3), 797-804 (2000).
199936. H. Mahgerefteh, P. Saha and I.G. Economou,
"Fast Numerical Simulation for Full Bore Rupture of Pressurized Pipelines",
AIChE J., 45(6), 1191-1201 (1999).
35. T. Varzakas, I. Escudero and I.G. Economou,
"Estimation of Endoglucanase and Lysozyme Effective Diffusion Coefficients in Polysulphone Membranes",
J. of Biotechnology, 72(1-2), 77-83 (1999).
34. T. Spyriouni, I.G. Economou and D.N. Theodorou,
"Molecular Simulation of a-Olefins Using a New Potential Model: Vapor-Liquid Equilibria of Pure Compounds and Mixtures",
J. Amer. Chem. Soc., 121(14), 3407-3413 (1999).
33. G.C. Boulougouris, I.G. Economou and D.N. Theodorou,
"On the Calculation of the Chemical Potential Using the Particle Deletion Scheme",
Molec. Phys., 96(6), 905-913 (1999).
199832. H. Mahgerefteh, P. Saha and I.G. Economou,
"Control Valves for Pipe Rupture",
The Chemical Engineer, 666, 26-28 (1998).
31. J.R. Errington, G.C. Boulougouris, I.G. Economou, A.Z. Panagiotopoulos and D.N. Theodorou,
"Molecular Simulation of Phase Equilibria for Water - Methane and Water - Ethane Mixtures",
J. Phys. Chem. B, 102(44), 8865-8873 (1998).
30. T. Spyriouni, I.G. Economou and D.N. Theodorou,
"Phase Equilibria of Mixtures Containing Chain Molecules Predicted Through a Novel Simulation Scheme",
Phys. Rev. Lett., 80(20), 4466-4469 (1998).
29. G.C. Boulougouris, I.G. Economou and D.N. Theodorou,
"Engineering a Molecular Model for Water Phase Equilibrium over a Wide Temperature and Pressure Range",
J. Phys. Chem. B, 102(6), 1029-1035 (1998).
28. T. Spyriouni, I.G. Economou and D.N. Theodorou,
"Molecular Simulation of the Pure n-Hexadecane Vapor-Liquid Equilibria at Elevated Temperature",
Macromolecules, 31(4), 1430-1431 (1998).
199727. H. Mahgerefteh, P. Saha and I.G. Economou,
"A Study of the Dynamic Response of Emergency Shutdown Valves Following Full Bore Rupture of Long Pipelines",
Trans. Inst. Chem. Eng. Proc. Safety Envir. Prot., 75 (B4), 201-209 (1997).
26. T. Spyriouni, I.G. Economou and D.N. Theodorou,
"Thermodynamic of Chain Fluids from Atomistic Simulation: A Test of the Chain Increment Method for Chemical Potential",
Macromolecules, 30(16), 4744-4755 (1997).
25. I.G. Economou and C. Tsonopoulos,
"Associating Models and Mixing Rules in Equations of State for Water / Hydrocarbon Mixtures",
Chem. Eng. Sci., 52(4), 511-525 (1997).
24. I.G. Economou, J.L. Heidman, C. Tsonopoulos and G.M. Wilson,
"Mutual Solubilities of Hydrocarbons and Water. Part III: 1-Hexene, 1-Octene, C10 - C12 Hydrocarbons",
AIChE J., 43(2), 535-546 (1997).
199623. I.G. Economou and M.D. Donohue,
"Equations of State for Hydrogen Bonding Systems",
Fluid Phase Equil., 116, 518-529 (1996).
199522. I.G. Economou and C.J. Peters,
"Phase Equilibria Prediction of Hydrogen Fluoride Systems from an Associating Model",
Ind. Eng. Chem. Res., 34(5), 1868-1872 (1995).
21. I.G. Economou, C.J. Peters, L.J. Florusse and J. de Swaan Arons,
"Phase Behavior of the Binary Refrigerant Mixture Chlorodifluoroethane (R22) - 1,1,1,2-Tetrafluoroethane (R134a): Experimental Investigation and Theoretical Modelling Using the Perturbed-Anisotropic-Chain-Theory (PACT)",
Fluid Phase Equil., 111, 239-252 (1995).
20. I.G. Economou, C.J. Peters and J. de Swaan Arons,
"Water-Salt Phase Equilibria at Elevated Temperatures and Pressures: Model Development and Mixture Predictions",
J. Phys. Chem., 99(16), 6182-6194 (1995).
199419. P.J. Smits, I.G. Economou, C.J. Peters and J. de Swaan Arons,
"Equation of State Description of Thermodynamic Properties of Near- and Supercritical Water",
J. Phys. Chem., 98(46), 12080-12085 (1994).
18. G.M. Kontogeorgis, A. Fredenslund, I.G. Economou and D.P. Tassios,
"Equations of State and Activity Coefficient Models for Vapor-Liquid Equilibria of Polymer Solutions",
AIChE J., 40(10), 1711-1727 (1994).
17. W.L. Blindenbach, I.G. Economou, P.J. Smits, C.J. Peters and J. de Swaan Arons,
"Modelling
the Thermodynamic Properties of CFC and HCFC Compounds and the
Vapor-Liquid Equilibria of CFC and HCFC Mixtures and
CFC/HCFC-Hydrocarbon Mixtures with the
Perturbed-Anisotropic-Chain-Theory (PACT)",
Fluid Phase Equil., 97, 13-28 (1994).
199316. I.G. Economou, M.D. Donohue and L.W. Hunter,
"Equation of State Calculations of Chemical Reaction Equilibrium in Non-Ideal Systems",
Int. J. Thermophys., 14(2), 199-213 (1993).
15. Anderko, I.G. Economou and M.D. Donohue,
"Comments on "Thermodynamic Inconsistencies in and Accuracy of Chemical Equations of State for Associating Fluids",
Ind. Eng. Chem. Res., 32(1), 245-246 (1993).
1. S.J. Chen, I.G. Economou and M. Radosz,
"Phase Behavior of LCST and UCST Solutions of Branchy Copolymers: Experiment and SAFT Modelling",
Fluid Phase Equil., 83, 391-398 (1993).
1992
13. I.G. Economou, C.J. Gregg and M. Radosz,
"Solubilities of Solid Polynuclear Aromatics (PNA's) in Supercritical Ethylene and Ethane from Statistical Associating Fluid Theory (SAFT): Toward Separating PNA's by Size and Structure",
Ind. Eng. Chem. Res., 31(11), 2620-2624 (1992).
12. I.G. Economou and M.D. Donohue,
"Equation of State with Multiple Associating Sites for Water and Water-Hydrocarbon Mixtures",
Ind. Eng. Chem. Res., 31(10), 2388-2394 (1992).
11. S.J. Chen, I.G. Economou and M. Radosz,
"Density-Tuned Polyolefin
Phase Equilibria: 2. Multicomponent Solutions of Alternating
Poly(ethylene-propylene) in Subcritical and Supercritical Olefins.
Experiment and SAFT Model",
Macromolecules, 25(19), 4987-4995 (1992).
10. S.W. Campbell, I.G. Economou and M.D. Donohue,
"Closed-Form Expressions for "Chemical Theory" of Associating Mixtures",
AIChE J., 38(4), 611-614 (1992).
9. P. Vimalchand, A. Thomas, I.G. Economou and M.D. Donohue,
"Effect of Hard-Sphere Structure on Pure-Component Equation of State Calculations",
Fluid Phase Equil., 73, 39-55 (1992).
8. I.G. Economou and M.D. Donohue,
"Thermodynamic Inconsistencies in and Accuracy of Chemical Equations of State for Associating Fluids",
Ind. Eng. Chem .Res., 31(4), 1203-1211 (1992).
19917. I.G. Economou, P. Vimalchand and M.D. Donohue,
"Measurement of Infinite Dilution Activity Coefficients Using High Performance Liquid Chromatography",
Fluid Phase Equil., 68, 131-149 (1991).
6. I.G. Economou and M.D. Donohue,
"Chemical, Quasi-Chemical and Perturbation Theories for Associating Fluids",
AIChE J., 37(12), 1875-1894 (1991).
5. I.G. Economou, Y. Cui and M.D. Donohue,
"Hydrogen Bonding in Polymer - Solvent Mixtures",
Macromolecules, 24(18), 5058-5067 (1991).
4. I.G. Economou and M.D. Donohue,
"On Chemical Theory Expressions for Mixtures of Amphoteric Components",
AIChE J., 37(5), 795-797 (1991).
1990
3. I.G. Economou and M.D. Donohue,
"Mean Field Calculations of Thermodynamic Properties of Supercritical Fluids",
AIChE J., 36(12), 1920-1925 (1990).
2. I.G. Economou, G.D. Ikonomou, P. Vimalchand and M.D. Donohue,
"Thermodynamics of Lewis Acid-Base Mixtures",
AIChE J., 36(12), 1851-1864 (1990).
1. V. Kasselouris, Ch. Ftikos and J. Economou,
"The Effect of Seawater on the Hydration of High MgO Cements",
Cem. Concr. Res., 20(1), 1-6 (1990).