mbg-logo

Welcome to Dr. Georgios Boulougouris Personal web page

Publications

[1] 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, 1998, 102, 1029-1035

[2] 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, 1998, 102, 8865-8873

[3] G.C. Boulougouris, I.G. Economou and D.N. Theodorou, " On the Calculation of the Chemical Potential Using the Particle Deletion Scheme ", Mol. Phys., 1999, 96, 905-913

[4] E.C. Voutsas, G.C. Boulougouris, I. G. Economou, and D.P. Tassios, “Water/Hydrocarbon Phase Equilibria Using the Thermodynamic Perturbation Theory”, Industrial & Engineering Chemistry Research; 2000; 39(3); 797-804.

[5] 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, 2000, 104(20), 4958-4963.

[6] 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, 2001, 115, 8231-8237

[7] G C. Boulougouris, E.C. Voutsas, I.G. Economou, D. N. Theodorou, and D.P. Tassios ,” Henry’s constant analysis for water and non-polar solvents: What can we get from experimental data, molecular simulation and macroscopic models. “,J. Phys. Chem. B, 2001,105(32), 7792-7798

[8] G. C. Boulougouris, D. Frenkel, “Monte Carlo sampling of a Markov web”, J. Chem. Theory Comput. 2005, 1, 389-393

[9] G. C. Boulougouris, D. Frenkel, , “Novel Monte Carlo scheme for systems with short-ranged interactions”, J.Chem.Phys, 2005 121 244106-1, 244106-8.

[10] G. C. Boulougouris and D.N. Theodorou,”Dynamical integration of a Markovian web: A first passage time approach” J.Chem.Phys, 2007, 127, 084903

[11] D. Tsalikis, N. Lempesis, G. C. Boulougouris, D.N. Theodorou, “On the role of "inherent structures" in glass-forming materials: I. The vitrification process”, J. Phys. Chem. B., 2008, 112, 10619-10627

[12] D. Tsalikis ,N. Lempesis, G. C. Boulougouris, D.N. Theodorou.”On the role of “inherent structures” in glass-forming materials: II. Reconstruction of the Mean Square Displacement by rigorous “lifting” of the inherent structure dynamics”, J. Phys. Chem. B, 2008, 112, 10628-10637

[13] G. C. Boulougouris, D.N. Theodorou.“Probing sub-glass relaxation in polymers via a geometric representation of probabilities, observables and relaxation modes for discrete stochastic systems.”, J.Chem.Phys, 2009, 130, 044905

[14] T. Spyriouni, G. C. Boulougouris, D.N. Theodorou. ;” Prediction of Sorption of CO2 in Glassy Atactic Polystyrene at Elevated Pressures Through a New Computational Scheme”, Macromolecules, 2009, 42 (5), 1759–1769

[15] D. Tsalikis , N. Lempesis, G. C. Boulougouris, D.N. Theodorou.; “Efficient parallel decomposition of dynamical sampling in glass forming materials based on an “on the fly” definition of metabasins.”, J. Chem. Theory Comput., 2010, 6 (4), pp 1307–1322

[16] G. C. Boulougouris, “Calculation of the chemical potential beyond the first order free energy perturbation: from deletion to reinsertion.”, Journal of Chemical & Engineering Data , 2010, 6, 1307-1322 (2010)

[17] Grazia De Angelis G., C. Boulougouris, D.N. Theodorou; “Prediction of infinite dilution benzene solubility in linear polyethylene melts via the Direct Particle Deletion method”, J. Phys. Chem. B, 2010, 114 (19), pp 6233–6246.

[18] D. Tsalikis, N. Lempesis, G. C. Boulougouris, D.N. Theodorou.; “Temperature accelerated dynamics in glass forming materials”, J. Phys. Chem. B, 2010 114 (23), pp 7844-7853.

[19] G.C. Boulougouris, L. Peristeras , I.G. Economou and D.N. Theodorou, “Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations", Journal of Supercritical fluids, 2010, 55(2) pp. 503-509.

[20] N. Lempesis, D. Tsalikis G. C. Boulougouris, D.N. Theodorou, “Lumping analysis for the prediction of long-time dynamics: from monomolecular reaction systems to inherent structure dynamics of glassy materials” J.Chem.Phys, 2011, 135 pp. 204507.

[21] G.C. Boulougouris, “On the Estimation of the Free Energy, From a Single Equilibrium Statistical Ensemble, via Particle Reinsertion” J. Phys. Chem. B, 2012, 116 , 997

[22] 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. 2012, 110, 1153-1160.

[23] N. Lempesis, D. Tsalikis G. C. Boulougouris, D.N. Theodorou, “Temporal disconnectivity of the energy landscape in glassy systems”, J. Chem. Phys., 2013, 138, 12A545.

[24] G. C. Boulougouris, “Multidimensional direct free energy perturbation”, J. Chem. Phys., 2013, 138, 114111

[25] N. Diamantonis, G.C. Boulougouris, E. Mansoor, D. Tsangaris and I. G. Economou, "Evaluation of cubic, SAFT, and PC-SAFT equations of state for the vapor-liquid equilibrium modeling of CO2”, Industrial & Engineering Chemistry Research ,2013 , 52 (10) , pp. 3933-3942

[26] E. Panagakou, G. C. Boulougouris, and A. Provata “Effective Mean Field Approach of Kinetic Monte Carlo Simulations in Limit Cycle Dynamics with Stochastic Reactive and Diffusive Rewiring” EPJ , 2013, 86: 277.

[27] N. Lempesis, G.G. Vogiatzis, G. C. Boulougouris, L. C.A van Breemenc, M. Hütterc and D. N. Theodorou, “Tracking a glassy polymer on its energy landscape in the course of elastic deformation”, Mol. Phys. 2013, 111, 3430-3441

[28] N. Diamantonis, G.C. Boulougouris, D. Tsangaris, Μ. J. El Kadib, H. Saadawib, S. Negahbanc and I. G. Economou, "Thermodynamic and transport property models for carbon capture and sequestration (CCS) processes with emphasis on CO2 transport”, Chemical Engineering Research and Design, 91, 10, 2013, 1793-1806.

[29] R.M. Woolley et al , “An integrated, multi-scale modelling approach for the simulation ofmultiphase dispersion from accidental CO2pipeline releases inrealistic terrain”, International Journal of Greenhouse Gas Control, 27, 2014, 221–238

[30] G. C. Boulougouris “On the Direct Free Energy Calculations Over a Fluid-Fluid Phase Transition From a Single Ensemble and the Thermodynamic Limit of Reversibility in Free Energy Perturbations”, Journal of Computational Chemistry, 2014, 35 (13).