Prof. George K. Papadopoulos
School of Chemical Engineering
National Technical University of Athens
School of Chemical Engineering
National Technical University of Athens
National Center for Scientific Research "Demokritos"
Graduate
Mass Transport in Porous Materials
Molecular Simulations of Physicochemical Systems
Chemical Engineering Thermodynamics
Chemical Engineering School, National Technical University of Athens
Undergraduate:
Physical Chemistry I and II
Connecting Microscopic and Macroscopic Properties by Computer
Structure-Property Relations in Materials
Graduate:
Engineering Statistical Mechanics
Molecular Simulations of Condensed Matter
Annual Workshop (2015- ) International Research Training Group, Physics Depart, Universität Leipzig, Germany
Graduate:
Diffusion in Porous Materials
49 A. Nasou, E. Pantatosaki, G. K. Papadopoulos, “A Simulation Study of the Effect of Naturally Occurring Point Mutations on the SRY-DNA Complex”, J. Phys. Chem. B, in press (2022).
48 J. Guo, D. Wang, E. Pantatosaki, H. Kuang, G. K. Papadopoulos, M. Tsapatsis, and E. Kokkoli, “A Localized Enantioselective Catalytic Site on Short DNA Sequences and Their Amphiphiles”, JACS, 2, 483 (2022).
47 E. Pantatosaki; G.K. Papadopoulos, “Binding Dynamics of siRNA with Selected Lipopeptides: A Computer-Aided Study of the Effect of Lipopeptides’ Functional Groups and Stereoisomerism”, J. Chem. Theory Comput., 16, 6, 3842 (2020).
46 P. Kolokathis, E. Pantatosaki, G.K. Papadopoulos, “Modeling the Hydration-Induced Structural Transitions of the SAPO-34 Zeolite and Their Impact on the Water’s Sorbed Phase Equilibrium and Dynamics”, J. Phys. Chem. C, 124, 21, 11480 (2020).
45 T. Splith, E. Pantatosaki, P. D. Kolokathis, D. Fröhlich, K. Zhang, G. Füldner, C. Chmelik, J. Jiang, S. K. Henninger, F. Stallmach, and G. K. Papadopoulos*; “Molecular Dynamics Phenomena of Water in the Metalorganic Framework MIL-100(Al), as Revealed by Pulsed Field Gradient NMR and Simulation”, J. Phys. Chem. C, 121, 18065 (2017).
44 Fröhlich, D.; Pantatosaki, E.; Kolokathis, P. D.; Markey, K.; Reinsch, H.; Baumgartner, M.; van der Veen, M. A.; De Vos, D. E.; Stock, N.; Papadopoulos, G. K.; Henninger S. K.; Janiak, C. “Water adsorption behaviour of CAU-10-H: A thorough investigation of its structure-property relationships”, J. Mater. Chem. A, 4, 11859 (2016).
43 Stallmach, F.; Splith, T.; Chmelik, C.; Füldner, G.; Henninger, S. K.; Kolokathis, P. D.; Pantatosaki, E.; Papadopoulos, G. K.* “Water Adsorption and Diffusion in SAPO-34 for Heat Transformation Applications”, Chemie Ingenieur Technik , 88, 372 (2016).
42 P.D. Kolokathis, E. Pantatosaki, G.K. Papadopoulos *; “Atomistic Modeling of Thermodynamics and Kinetics of Water within MIL-100(Fe) ”, J. Phys. Chem. C 119, 20074 (2015).
41 P. Kowalczyk, A. Terzyk, S. Furmaniak, E. Pantatosaki, G.K. Papadopoulos*, "Intrinsic D2/H2 Selectivity of NaX zeolite: Interplay Between Adsorption and Kinetic Factors", J. Phys. Chem. C 119, 15373 (2015).
40 P.D. Kolokathis, C.-A. Gatsiou, G.K. Papadopoulos, D, Theodorou "Dimensionality reduction of free energy profiles of benzene in silicalite-1: calculation of diffusion coefficients using transition state theory"; Molec. Simul. 40, 80 (2014).
39 P. Kowalczyk, P. Gauden, A. Terzyk, E. Pantatosaki, G.K. Papadopoulos*; "Constant Pressure Path Integral Gibbs Ensemble Monte Carlo Method"; J. Chem. Theory Comput. 9, 2922 (2013).
38 Ε. Pantatosaki, H. Jobic, G.Κ. Papadopoulos,* “Probing the Hydrogen Equilibrium and Kinetics in Imidazolate Frameworks via Molecular Dynamics and Quasi-elastic Neutron Scattering Experiments” J. Chem. Phys., 138, 034706 (2013).
37 E. Pantatosaki, G. Megariotis, A. Pusch, C. Chmelik, F. Stallmach, G.K. Papadopoulos,* “On the Impact of Sorbent Mobility on the Sorbed Phase Equilibria and Dynamics: A Study of Methane and Carbon Dioxide within the Zeolite Imidazolate Framework-8” J. Phys. Chem. C, 116, 201 (2012).
36 Ε. Pantatosaki, F. Pazzona, G. Megariotis, G.Κ. Papadopoulos,* “Atomistic Simulation Studies on the Dynamics and Thermodynamics of Non Polar Molecules within the Zeolite Imidazolate Framework-8”, J. Phys. Chem. B 114, 2493 (2010).
35 Pazzona, F.G.; Sant, M.; Pantatosaki, E.; Papadopoulos, G.K.* “Analysis of Argon Diffusion in Zeolite Imidazolate Framework-8: Preliminary Calculations”, Diffusion-Fundamentals.org, 11, 97 (2010).
34 Pantatosaki, E.; Papadopoulos, G.K.*; Jobic, H. “A Combined Simulation and Quasielastic Neutron Scattering Study of the Low-Temperature Dynamics of Hydrogen and Deuterium Confined in NaX Zeolite”, Diffusion-Fundamentals.org, 11, 96 (2010).
33 Pantatosaki, E.; Papadopoulos, G.K.* “Simulation Studies of CH4, CO2, H2, and D2 in FAU and MWW Framework Type Zeolites”, Diffusion-Fundamentals.org, 11, 35 (2009).
32 M. Sant, G.K. Papadopoulos, D.N. Theodorou, “Diffusion via space discretization method to study the concentration dependence of self-diffusivity under confinement” J. Chem. Phys. 132, 134108 (2010).
31 Sant, M.; Papadopoulos, G.K. “Discretization (DSD) method to study the m dependence of diffusivity under Confinement” Diffusion-Fundamentals.org, 11, 37 (2009).
30 Sant, M.;. Leyssale, J.-M.; Papadopoulos, G.K.*, “Μolecular dynamics of CO2, CH4, and their mixtures in the ITQ-1 zeolite as revealed by computer simulations” J. Phys. Chem. B 113, 13761 (2009).
29 Papadopoulos G.K.*, Theodorou D.N. “Simulation studies of carbon dioxide, hydrogen and deuterium in ITQ-1 and NaX zeolites”, Mol. Simul. 35 (2009) 79.
28 Ε. Pantatosaki, G.Κ. Papadopoulos,* Jobic H., “Combined atomistic simulation and quasielastic neutron scattering study of the low-temperature dynamics of hydrogen and deuterium confined in NaX zeolite”, J. Phys. Chem. B 112 (2008) 11708.
27 Sant M., Papadopoulos G.K., Theodorou D. N. ‘’A second-order Markov process for modeling diffusive motion through spatial discretization ‘’, J. Chem. Phys. 128 (2008): 024504.
26 G.K. Papadopoulos,* J.H. Petropoulos. ’Model study of the effect of pore structure and condensation on multilayer adsorbate transport in porous media‘, Langmuir 23, 12932 (2007).
25 G.K. Papadopoulos,* D.N Theodorou, Vasenkov, S., Kaeger, J. “Mesoscopic simulations of the diffusivity of ethane in beds of NaX zeolite crystals: Comparison with pulsed field gradient NMR measurements”, J. Chem. Phys. 126 (2007) 094702.
Paper selected from the American Institute of Physics and American Physical Society for publication in Virtual Journal of Nanoscale Science & Technology, (http://www.vjnano.org), March 19, 2007.
24 Pantatosaki, E., Papaioannou, A., Stubos, A.K., G.K. Papadopoulos*, “Atomistic simulation of sorption in model pores with reduced spatial periodicity”, Applied Surf. Sci., 253 (2007) 5606.
23 E. Pantatosaki, G.K. Papadopoulos,* “On the computation of long-range interactions in fluids under confinement: Application to pore systems with various types of spatial periodicity”, J. Chem. Phys. 127, 164723.-1 (2007).
Paper selected from the American Institute of Physics and American Physical Society for publication in Virtual Journal of Nanoscale Science & Technology, (http://www.vjnano.org), November 12, 2008.
22 Konstantakou, M., Steriotis, Th.A., Papadopoulos, G.K., Kikkinides, E.S., Stubos, A.K. “Characterization of nanoporous carbons by combining CO2 and H2 sorption data with Monte Carlo simulations Applied Surf. Sci. 253 (2007) 5715.
21 Leyssale, J.-M., Papadopoulos, G.K., Theodorou, D.N. “Sorption thermodynamics of CO2, CH4, and their mixtures in the ITQ-1 zeolite as revealed by molecular simulations”, J Phys Chem B, 110 (2006) 22742.
20 M. Konstantakou, S. Samios, Th.A. Steriotis, G.K. Papadopoulos, E.S. Kikkinides and A.K. Stubos “Determination of pore size distribution in microporous carbons based on CO2 and H2 sorption data”, Stud. Surf. Sci. Catal. 160, 543 (2006).
19 Papadopoulos G.K., Theodorou D., et al.," Diffusion in fluid catalytic cracking catalysts on various displacement scales and its role in catalytic performance ", Chem. Mater. 17, 2466 (2005).
18 Papadopoulos G.K., Theodorou D., et al., " Pulsed-field gradient nuclear magnetic resonance study of transport properties of fluid catalytic cracking catalysts", Magn. Reson. Imaging 23, 233 (2005)
17 G.K. Papadopoulos,* "Diffusivity of CH4 in model silica nanopores: Molecular dynamics and quasichemical mean field theory", Molec. Simulation 31, 57 (2005).
16 Makrodimitris K, Papadopoulos G.K., Theodorou D.Ν. “Simulation study of equilibrium and dynamics of methane, carbon dioxide and nitrogen sorbed in silicalite membranes”, Membr, News, 60, 8 (2002)
15 Pantatosaki E, Psomadopoulos D, Steriotis T, G.K. Papadopoulos,* " Micropore size distributions from CO2 using grand canonical Monte Carlo at ambient temperatures: cylindrical versus slit pore geometries", Colloid Surface A 241, 127 (2004).
14 Papadopoulos G.K., Jobic H., Theodorou D.N., " Transport diffusivity of N2 and CO2 in silicalite: Coherent quasielastic neutron scattering measurements and molecular dynamics simulations ", J Phys Chem B 108, 12748 (2004).
13 Jobic H, Makrodimitris K, Papadopoulos G.K., Schober H, Theodorou DN, " Diffusivities of CO2 and NO2 in silicalite, comparison between quasi-elastic neutron scattering and molecular simulations ", Stud. Surf. Sci. Catal. 154, 2056 (2004).
12 Steriotis T.A, Papadopoulos G.K, Stubos A.K., "A Monte Carlo study on the structure of carbon dioxide adsorbed in microporous carbons", Stud. Surf. Sci. Catal. 144, 545 (2002).
11 Makrodimitris K, Papadopoulos G.K., Philippopoulos C, Theodorou D, " Parallel tempering method for reconstructing isotropic and anisotropic porous media", J Chem Phys 117 , 5876 (2002).
10 S. Samios, A. Stubos, G.K. Papadopoulos,* “Simulation study of sorption of CO2 and N2 with application to the characterization of carbon adsorbents”, Mol. Simulation., 27, 441 (2001).
9 G.K. Papadopoulos,* “Influence of orientational ordering transition on diffusion of carbon dioxide in carbon nanopores”, J. Chem. Phys., 114, 8139 (2001).
8 K. Makrodimitris, G.K. Papadopoulos and D.N. Theodorou, “Prediction of CO2 and N2 permeation properties via molecular simulation”, J. Phys. Chem. B, 105, 777 (2001).
7 Samios S., Stubos A.K., Papadopoulos G.K., " The structure of adsorbed CO2 in slit-like micropores at low and high temperature and the resulting micropore size distribution based on GCMC simulations ", J. Colloid. Interf. Sci. 224, 272 (2000).
6 G. K. Papadopoulos, S-H Suh, and D. Nicholson, “Molecular dynamics studies of diffusion in model cylindrical pores at very low densities”, Mol. Simul., 22, 237 (1999).
5 D. Nicholson, R. Adams, R. Cracknel and G.K. Papadopoulos, “Transport diffusion of adsorbates in micropores: simulation in model systems”, Charact. Porous Solids, 213, 57 (1997).
4 R. Cracknel, S. Samios, G.K. Papadopoulos and D.Nicholson, “Micropore size distribution from Grand Canonical Monte Carlo simulations”, Charact. Porous Solids, 213, 141 (1997).
3 S. Samios, G.K. Papadopoulos, R. Cracknell, and D. Nicholson, “Determination of micropore size distribution from Grand Canonical Monte Carlo simulations and experimental CO2 isotherm data”, Langmuir, 13, 2795 (1997).
2 G.K. Papadopoulos and J.H. Petropoulos, “Experimental verification of a proposed unified formulation of adsorbate transport in mesoporous media over the full vapour pressure range”, J. Chem. Soc., Faraday Trans., 92, 3217 (1996).
1 G.K. Papadopoulos and J.H. Petropoulos, “Unified formulation of isothermal adsorbate flow in mesoporous media over the full vapor pressure range”, J. Membrane Sci., 101, 127 (1995).
1 C. Jensen, G.K. Papadopoulos, N. Seaton, and J. O’Brien, “Pore size distributions of microporous adsorbents using experimental isotherms and molecular simulation”, in Fundamentals of Adsorption, vol 5, M. D. LeVan,. (Ed.), Kluwer Academic Publishers, Boston 1996, pp. 433–439
2 G.K. Papadopoulos and D. Nicholson, “Pore Size Distribution from high temperature CO2 isotherm data and simulation”, in Fundamentals of Adsorption, vol. 6, F. Meunier, (Ed.), Elsevier, Paris 1998, pp. 605–610
3 G.K. Papadopoulos, "Characterization of carbon adsorbents" in Molecular Simulation of Adsorption Phenomena, N. Quirke, (Ed.), Taylor & Francis Ltd, London 2005, pp. 181-193
4 G. K. Papadopoulos, D. N. Theodorou, "Hierarchical Simulations of Diffusion in Zeolites" in Diffusion Fundamentals, Eds: J. K¨arger, F. Grinberg, P. Heitjans (Eds), Leipziger Universit¨atsverlag, Leipzig, 2005, pp. 80-97
5 G. K. Papadopoulos and D. N. Theodorou, “Computer simulation of sorption and transport in zeolites”, in Handbook of Heterogeneous Catalysis, 2nd Ed., Vol. 3, G. Ertl, H. Knözinger, F. Schüth and J. Weitkamp (Eds.), pp. 1662, Wiley - VCH, Weinheim (2008)
6 R. Cracknel, G. K. Papadopoulos and D. Nicholson, “Micropore size distribution from Grand Canonical Monte Carlo simulations”, Characterization of. Porous Solids, p.141 (1997)
7 D. Nicholson, R. Adams, R. Cracknel and G. K. Papadopoulos, “Transport diffusion of adsorbates in micropores: simulation in model systems”, Characterizationof Porous Solids, p. 57 (1997)
8 George K. Papadopoulos, "Modeling fluid sorption equilibria and transport in a flexible lattice: Application to metal-organic frameworks", Jiang Jianwen (Ed); Pan Stanford Publishing, USA (2015)
9 EU Modelling Brochure: "What makes a material function?"; L. Rosso and A.F. de Baas (Eds), European Union, Brussels (2012) (http://ec.europa.eu/research/industrial_technologies/pdf/modelling-brochure_en.pdf)
C. Jensen, G.K. Papadopoulos, N.Seaton, V.Gusev, and J.O’Brien, “Multicomponent adsorption in porous solids: Effect of pore-scale heterogeneity”, 2nd International Symposium on Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids, Poland/Slovakia, 4 –10 September 1995.
G.K. Papadopoulos, D. Nicholson, R. Adams, R. Cracknel, “Simulation in model systems”,
4th IUPAC Symposium, COPS-IV, University of Bath, Bath, UK, 15 - 18 September 1996.
S. Samios, R. Cracknel, G.K. Papadopoulos and D. Nicholson, “Micropore size distributions”,
4th IUPAC Symposium, COPS-IV, University of Bath, Bath, UK, 15-18 September 1996.
G.K. Papadopoulos, S. Samios, A. Stubos and N. Kanellopoulos, “Grand canonical Monte Carlo
simulations of nitrogen and carbon dioxide”, 5th International Symposium COPS-V, Heidelberg, Germany, May 30 – June 2 1999.
G.K. Papadopoulos, N.Seaton, V.Gusev, and J.O’Brien, “Prediction of Multicomponent Adsorption Equilibrium”, 5th International Symposium FOA-5, Pacific Grove, California, 3 – 5 May 1995.
S. Samios, A. Stubos, G.K. Papadopoulos and D. Nicholson, “High temperature isotherm data and GCMC simulations”, 6th International Symposium FOA-6, Giens, France, 24 – 28 May 1998.
S. Samios, A. Stubos, G.K. Papadopoulos, N. Kanellopoulos, “High and low temperature isotherms from atomistic simulations”, EUROMEMBRANE 99, Leuven, Belgium, September 19–23, 1999.
K. Makrodimitris G.K. Papadopoulos, K.Philippopoulos and D.N. Theodorou, “Simulation study of equilibrium and dynamics of linear polar molecules sorbed in the ortho, para and mono structures of silicalite”, CCP5 Annual meeting "MOLECULAR SIMULATION IN THE 21st CENTURY", University of Surrey, Guildford, UK. 2nd-5th July 2000.
G.K. Papadopoulos, T. Steriotis and S. Samios, “Pore structure investigation via molecular simulation”, The international workshop on Nanocapillarity: Wetting of heterogeneous surfaces and porous solids, TRI/Princeton, Princeton, New Jersey, USA, 25 –27 June 2001.
G.K. Papadopoulos and D. Psomadopoulos, “An hierarchical approach for the calculation of conductivity of stochastic pore networks”, AICHE Annual meeting, Reno, Nevada, USA, 4 –9 November 2001.
K.Makrodimitris G.K. Papadopoulos, K. Philippopoulos and D.N. Theodorou, “On the transport properties of digitised media”, AICHE Annual meeting, Reno, Nevada, USA, 4 –9 November 2001.
Papadopoulos G.K., Theodorou D. N ‘ Multiscale study of the diffusivity in nanopores”, Diffusion Fundamentals Ι, Leipzig, Germany, 2005
Sant M, Papadopoulos G.K., Theodorou D. N ‘A second order Markov process for modeling diffusion, Diffusion Fundamentals II, L’Aquila, Italy, 2007.
Pantatosaki E, Papadopoulos G. K., Theodorou D. N ‘Simulation Studies of CH4, CO2, H2 and D2 in FAU and MWW Framework Type Zeolites’, Diffusion Fundamentals III, Athens, 2009.
Sant M, Papadopoulos G.K., Theodorou D. N ‘Diffusion via the Space Discretization (DSD) ‘Method to Study the Concentration Dependence of Self-Diffusion under Confinement’, Diffusion Fundamentals III, Athens, 2009.
Pantatosaki E, Papadopoulos G. K, 5th Zeolite Membrane Meeting, Athens , May 2010.
Diffusion Fundamental VI, 23rd – 26th August 2015, Dresden, Germany. “Adsorptive heat transformation with SAPO-34: diffusion of working fluids water, methanol and ethanol” T. Splith, C. Chmelik, F. Stallmach, S. K. Henninger, G. Fueldner, P. D. Kolokathis, E. Pantatosaki, G. K. Papadopoulos.
EUROMAR 2015, July 5th -10th 2015, Prague, Czech Republic. “NMR Diffusion and Relaxation Studies of water and Methanol in Materials Relevant for Adsorptive Heat Transformation” T. Splith, C. Chmelik, F. Stallmach, S. K. Henninger, G. Fueldner, P. D. Kolokathis, E. Pantatosaki, G. K. Papadopoulos
Deutsche Zeolith-Tagung, 25th -27th February 2016, Carl von Ossietzky Universität, Oldenburg, Oldenburg, Germany. “Water Adsorption and Diffusion Studies on Zeolites and MOFs for Heat Transformation Applications” T. Splith, C. Chmelik, F. Stallmach, S. K. Henninger, G. Fueldner, P. D. Kolokathis, E. Pantatosaki, G. K. Papadopoulos.