Molecular Dynamics

Molecular modelling of meso- and nanoscale dynamics is one of the pillars of the expanding fields of mirco- and nanotechnology. We are using Molecular Dynamics (MD) to understand physical process with respect to fluids and solids on nanoscale, as well as in the framework of meso and multiscale modelling (coupling of continuum and molecular fluid dynamics). Historically, MD simulations have been performed with simple periodic boundary conditions, but, more recently, the need for more sophisticated boundary conditions, e.g. flux boundary conditions, has emerged due to a number of applications, including micro/nanofluidic devices, microsensors, micromixing and coatings. We have been working on the above issues, including the type of the fluid and specific properties, in particular the molecular size, surface tension, etc.; (b) the state of the material, for example the density and temperature at the boundary; and (c) the way the external force is distributed on the boundary atoms.

Molecular Cluster - Collision Dynamics
Crack propagating through solid surface
Mixing of molecular gas flow into a gas tank


  • D. Mantzalis, N. Asproulis, D. Drikakis, Enhanced Carbon dioxide adsorption through Carbon Nanoscrolls, Physical Review E, 84(6), 06634, 2011
  • N. Asproulis, D. Drikakis, Wall mass effects on hydrodynamic boundary slip, Physical Review E, 84, 031504, 2011.
  • M. Lai, M. Kalweit, D. Drikakis, Temperature and ion concentration effects on the viscosity ofPrice-Brooks TIP3P water model, Molecular Simulation, Vol. 36, Issue 10, 801-804, 2010.
  • M. Kalweit, D. Drikakis, On the behavior of fluidic material at molecular dynamics boundary conditions used in hybrid molecular-continuum simulations, Molecular Simulation, Vol. 36, Issue 9, 657-662, 2010
  • N. Epiphaniou, M. Kalweit, D. Drikakis, G. Ball, N. Park, Molecular dynamics simulations of dynamic friction and mixing at rapidly moving material interfaces, Journal of Computational and Theoretical Nanoscience, 7, 97-106, 2010.
  • Lechuga, D. Drikakis, S. Pal, Molecular dynamics study of the interaction of a shock wave with a biological membrane, International Journal for Numerical Methods in Fluids, 57, 677-692, 2008.
  • M. Kalweit, D. Drikakis, Molecular Dynamics of Colliding Nanoclusters, Journal of Computational and Theoretical Nanoscience, 4, 367-377, 2004.