Multiscale Modeling of materials (solids and liquids)


Multiscale materials modeling combines existing and emerging methods from different scientific disciplines in order to bridge the wide range of time and length scales that are present in various phenomena and processes in materials science such as epitaxial growth, multiphase fluid flow in complex environments and failure of multifunctional materials and nanocomposites. The appropriate modeling of the complex behavior of materials (solids or fluids) represents a significant technological and financial interest. The appropriate description of various phenomena necessitates the atomistic modeling using ab-initio or classical molecular dynamics, however such methods are computationally expensive even with nowadays computers and confine the analysis to small scales. Thus mesoscopic methods based on coarse graining techniques such as dissipative particle dynamics and other particle methods have been developed in recent years. The combination of such methods with classical continuum methods such as the finite elements represents large interest as it leads to models with high computational efficiency and allows bridging the nano-scale with the macro-scale. There are two main strategies that are been developed. The hierarchical multiscale modeling where parameters extracted at a smaller scale with appropriate methods are used as input at modeling at larger scales while the concurrent approach tries to solve all scales concurrently.

  • Atomistic modeling with molecular dynamics simulations
  • Coarse grained with Dissipative particle dynamics
  • Finite volume continuum Modeling using CFX package


  • Microfluidics
  • Nanofluidics
  • Effect of hydrophobous or hydrophilic surfaces
  • Magnetic driving of particles for water cleaning and drug delivery
  • Crack propagation


  • Associate Professor Theodoros KARAKASIDIS
  • Professor Antonios Liakopoulos
  • Dr. Filippos SOFOS (research associate)
  • Dr. Dorothea KASITEROPOULOU (research associate)
  • Evangelos KARVELAS (Ph.D. candidate)
  • Dimitris SPETSIOTIS (Ph.D. candidate)
  • Nikoletta KEFOU (Ph.D. Candidate)


•1-Nov-05 to 31-Aug-08 “Numerical modeling and experimental study of flows in micro and
nano-channels” funded by the Greek Ministry of Development, Greek Secretariat of Research and Technology. (Budget 120.000 Euros)

•1-Jul-07 to 31-Dec-08 “Atomistic modeling of oxide interfaces”, Funding University of Thessaly, Research Committee.

•1-Sep-11 to 31-Dec-11 Prof. Karakasidis Senior Researcher, “Atomistic simulation of peptides”, University of Cyprus.

•March-14 to Sep 15 Senior Researcher, “ARISTEIA Project-Fatigue of Materials Used in Vascular Surgery”, University of Thessaly. (Budget 246.000 €). Modeling of flows at nano and microscale with applications in blood flow.

•March-13 to 2015 Work in Collaboration with a team of young researchers in the development of a product for the measurement of the behavior of motorcyclists


Laboratory of Strength of Materials and Micromechanics, University of Thessaly

Department of Chemical Engineering, National Technical University of Athens


1.  Sofos, F., Karakasidis, T. E., & Liakopoulos, A. (2016). Fluid structure and system dynamics in nanodevices for water desalination. Desalination and Water Treatment, 57(25), 11561-11571.

2.  Kasiteropoulou, D., Karakasidis, T., & Liakopoulos, A. (2016). Study of fluid flow in grooved micro and nano-channels via dissipative particle dynamic: a tool for desalination membrane design. Desalination and Water Treatment, 57(25), 11675-11684.

3.  Liakopoulos, A., Sofos, F., & Karakasidis, T. E. (2016). Friction factor in nanochannel flows. Microfluidics and Nanofluidics, 20(1), 1-7.

4.  A.E. Giannakopoulos, F. Sofos, T.Ε. Karakasidis, A. Liakopoulos. (2014), A quasi-continuum multi-scale theory for self-diffusion and fluid ordering in nanochannel, Microfluidics Nanofluidcs 17(6), 1011-1023., DOI 10.1007/s10404-014-1390-2

5.D. Kasiteropoulou, T.E. Karakasidis, A. Liakopoulos, Mesoscopic simulation of fluid flow in periodically grooved microchannels, Computers and Fluids. Volume 74, Pages 91–101 (2013)

6.Filippos Sofos, Theodoros E. Karakasidis and Antonios Liakopoulos, “Surface wettability effects on flow in rough wall nanochannels, Microfluidics Nanofluidcs, Volume 12, pp 25-31 (2012)

7.D. Kasiteropoulou, T. Karakasidis, A. Laikopoulos, A Dissipative Particle Dynamics study of flow in periodically grooved nanochannels, Journal of Numerical methods in Fluids 68:1156-1172 (2012).

8.T.E. Karakasidis, C.A. Charitidis, “Influence of nano-inclusions’ grain boundaries on crack propagation modes in materials”, Materials Science and Engineering: B, 176(6), pp. 490-493 (2011)

9.Filippos Sofos, Theodoros karakasidis, Antonios Liakopoulos, «Transport properties of liquid argon in krypton nanochannels: Anisotropy and non-homogeneity introduced by the solid walls», International Journal of Heat and Mass Transfer 52, 735 (2009)

10.     Filippos Sofos, Theodoros Karakasidis, Antonios Liakopoulos, “Effects of wall roughness on flow in nanochannels”, Physical Review E 79, 026305 (2009).

11.     T.E. Karakasidis and C.A. Charitidis, Multiscale modeling in nanomaterials science, Materials Science & Engineering C 27, 1082 (2007)

12.     Charitidis, C. A., Karakasidis, T. E., Kavouras, P., & Karakostas, T. (2007). The size effect of crystalline inclusions on the fracture modes in glass–ceramic materials. Journal of Physics: Condensed Matter, 19(26), 266209.