Dr Vasilios E. Raptis

Vasilios Raptis

Chemical Engineer

Contact : v.raptis (AT) inn (DOT) demokritos (DOT) gr

Research Interests

Modelling of materials by means of classical molecular simulation and DFT electronic methods. Development of classical molecular models based on Ab Initio quantum mechanical calculations.


  • Foundations for Research and Technology Heraklion, Crete, Post-Doctoral Research Associate, 2015-today.
  • Institute of Nanotechnology and Nanoengineering, NCSR "Demokritos" Post-Doctoral Research Associate, 2014-2015.
  • Centre for Process Systems Engineering, Imperial College London Post-Doctoral Research Associate, 2012-2014
  • Associate Lecturer Department of Materials Science and Engineering, University of Ioannina, Ioannina, Greece, 2008-2012.
    Department of Computer and Telecommunications Engineering, University of Western Macedonia, Kozani, Greece, 2007-2009.
  • Department of Chemistry, University of Ioannina, Post-doctoral researcher in Prof. Melissas Group, 2004-2007.


  • PhD. Department of Chemistry, National and Kapodistrian University of Athens, 2004 .
    (Research work performed at the Molecular Modelling of Materials Laboratory, Institute of Physical Chemistry, NCSR "Demokritos")
  • Msc.: Polymer Science with Applications" Department of Chemistry, National and Kapodistrian University of Athens, 2000
  • Chem. Eng. Diploma School of Chemical Engineering, NTUA, Athens, 1994

Peer-reviewed publications

  • Sadia Rahman, Olga Lobanova, Guadalupe JimĂ©nez-Serratos, Carlos Braga, Vasilios Raptis, Erich A Muller, George Jackson, Carlos Avendano, and Amparo Galindo "SAFT-gamma Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intra-molecular Interactions" Accepted in J. Phys. Chem. B (2018)
  • Dimitroulis, C.; Kainourgiakis, E.; Raptis, V.; Samios, J. "Molecular dynamics study of the local structure and diffusivity of partially miscible water/n-alcohols binary mixtures". , J. Mol. Liq. (available online: 1 October 2014).
  • Raptis, T. E.; Raptis, V. E.; Samios, J. "Quantitative study of diffusion jumps in atomistic simulations of model gas-polymer systems" Mol. Phys., 2012, 110, 1171-1178.
  • Raptis, T. E.; Raptis, V. E.; Samios, J. "A new effective method for quantitative analysis of diffusion jumps, applied in Molecular Dynamics simulations of small molecules dispersed in short chain systems" J. Phys. Chem. B 2007, 111, 13683-13693.
  • Makrodimitri, Z. A.; Raptis, V. E.; Economou, I. G. "Molecular Dynamics Simulation of Structure, Thermodynamic and Dynamic Properties of Poly(dimethylsilamethylene), Poly(dimethylsilatrimethylene) and their Alternating Copolymer". , J. Phys. Chem. B, 2006, 110, 16047.
  • Raptis, V. E.; Melissas, V. S. "Force field development for poly(dimethylsilylene-methylene), with the aid of ab initio calculations". , J. Phys. Chem. B. 2006 , 110, 14929.
  • Economou, I. G. ; Raptis, V. E.; Melissas, V. S.; Theodorou, D. N.; Petrou, J.; Petropoulos, J. H, "Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation" , Fluid Phase Equilibria, 2005, 228-229, 15.
  • Alentiev, A.; Economou, I. G.; Finkelshtein, E.; Petrou, J.; Raptis, V. E.; Sanopoulou, M.; Soloviev, S.; Ushakov, N.; Yampolskii, Y. ""Transport properties of silmethylene homo-polymers and random copolymers: experimental measurements and molecular simulation" , Polymer, 2004, 45, 6933-6944.
  • Raptis, V. E.; Economou, I. G.; Theodorou, D. N.; Petrou, J.; Petropoulos, J. H. "Molecular Dynamics Simulation of Structure and Thermodynamic Properties of Poly(dimethylsilamethylene) and Hydrocarbon Solubility Therein: Toward the Development of Novel Membrane Materials for Hydrocarbon Separation" Macromolecules, 2004, 37, 1102-1112.
  • Selected Contributions to Conferences

    • Rahman, S.; Braga, C.; Lobanova, O.; Raptis, V.; Galindo, A.; Jackson, G. and Muller, E. A. "The Importance of Intra- and Inter-Molecular Interactions in the Development of Coarse-Grained Models for Chain Fluids Using SAFT-γ Mie in Molecular Simulations" AIChE Annual Meeting, San Francisco, USA November, 3rd-8th 2013
    • Dimitroulis, C.; Kainourgiakis, E.; Koutselos, A.; Samios, J.; Raptis, V. "Molecular Dynamics study of partially miscible water/n-alcohol binary mixtures. Local structure and dynamics and the insight from hydrogen-bonding network impact", EMLG-JMLG Annual Meeting, Lille, France, September 9th-13th 2013
    • Rahman, S.; Raptis, V.; Braga, C.; Muller, E. A.; Galindo, A.; Jackson, G. "SAFT-γ Mie approach for the simulation of alkanes with coarse-grained force fields for the intra- and inter-molecular interactions" DECHEMA International Workshop on Molecular Modelling and Simulation, March 11th-12th 2013, Frankfurt am Main, Germany.
    • Raptis, T.; Raptis, V.; Samios, J. "A rigorous method for the quantitative analysis of diffusion jumps of small particles dispersed in a variety of systems", "Thermodynamics 2011", Athens, September 1st-3rd 2011.
    • Papavasileiou, K. D.; Raptis, V. E.; Melissas, V. S. "Towards a novel atomistic force field suitable for poly(dimethylsiloxane) and its derivatives: quantum mechanical calculation of the energy hypersurface", 15th International Symposium on Metastable, Amorphous and Nanostructured Materials, Buenos Aires, Argentina, July 6th-10th, 2008
    • Papavasileiou, K. D.; Raptis, V. E.; Melissas, V. S., "Towards a novel atomistic force-field for polydimethylsiloxane and its derivatives: quantum-mechanical calculations of the energy hypersurface." Conference on Computational Physics, CCP 2007, Brussels, Belgium, 5 - 8 September, 2007.
    • Papavasileiou, K. D.; Tzima, T. D.; Raptis, V. E.; Melissas, V. S., "An ab initio dynamics study of the CH 2Cl 2 + OH reaction" 19th International Symposium on Gas Kinetics, Orl?ans, France, 22-27 July, 2006.
    • I. G. Economou , V. E. Raptis, D. N. Theodorou , J. Petrou and J. H. Petropoulos, "Molecular Simulation of Structure, Thermodynamic and Transport Properties of Polymeric Membrane Materials for Hydrocarbon Separation" 10th International Conference on Properties and Phase Equilibria for Product and Process Design, Snowbird, Utah, USA, 16-21 May, 2004.
    • I. G. Economou , V. E. Raptis, D. N. Theodorou , J. Petrou and J. H. Petropoulos, "Novel Polymer Membrane Design for Hydrocarbon Separation Through Molecular Simulation" AIChE Annual Meeting, Session 460, San Francisco, California, USA, 16-21, November 2003.
    • V. E. Raptis, I. G. Economou, D. N. Theodorou, J. Petrou and J. H. Petropoulos, "Molecular Modelling of Structure, Thermodynamic, and Transport Properties of Poly(dimethylsilamethylene)-Light Hydrocarbon Systems" 20th European Seminar on Applied Thermodynamics, Lahnstein, Germany, 9-12, October 2003.
    • V. E. Raptis, V. S. Melissas, I. G. Economou, D. N. Theodorou, M. Sanopoulou, J. Petrou and J. H. Petropoulos, E. Sh. Finkelshtein, A. Alentiev and Y. P. Yampolskii , "Development of novel polymeric membranes for natural gas hydrocarbon separation through experimental measurements, quantum mechanics, molecular simulation and macroscopic modelling" 19th European Seminar on Applied Thermodynamics , Santorini, Greece , 6-10 September, 2002.
    • V. E. Raptis, E. G. Hatzopoulou, V. S. Melissas, I. G. Economou, D. N. Theodorou, "Conformational aspects of poly(dimethylsilaethylene) based on quantum chemistry calculations" 2nd International Conference of the Chemical Societies of the South-Eastern European Countries, Chalkidiki, Greece, 6-9 June 2000.

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