0000000000179652
AUTHOR
Jens Smiatek
Mesoscopic Simulation Methods for Studying Flow and Transport in Electric Fields in Micro- and Nanochannels
In the past decades, several mesoscale simulation techniques have emerged as tools to study hydrodynamic flow phenomena on scales in the range of nanoto micrometers. Examples are Dissipative Particle Dynamics (DPD), Multiparticle Collision Dynamics (MPCD), or Lattice Boltzmann (LB) methods. These methods allow one to access time and length scales which are not yet within reach of atomistic Molecular Dynamics (MD) simulations, often at relatively moderate computational expense. They can be coupled with particle-based (e.g., molecular dynamics) simulation methods for thermally fluctuating nanoscale objects, such as colloids or large molecules. This makes them particularly attractive for the a…
Mesoscopic Simulations of Polyelectrolyte Electrophoresis in Nanochannels
We present the results of mesoscopic dissipative particle dynamics (DPD) simulations of coupled electrohydrodynamic phenomena on the micro- and nanoscale. The effects of electroosmotic flow and slippage combined with polyelectrolyte electrophoresis are investigated in detail, taking full account of hydrodynamic and electrostatic interactions. Our numerical results are in excellent agreement with analytical calculations.
Application of Tunable-Slip Boundary Conditions in Particle-Based Simulations
Compared to macroscopic systems, fluids on the micro- and nanoscales have a larger surface-to-volume ratio, thus the boundary condition becomes crucial in determining the fluid properties. No-slip boundary condition has been applied successfully to wide ranges of macroscopic phenomena, but its validity in microscopic scale is questionable. A more realistic description is that the flow exhibits slippage at the surface, which can be characterized by a Navier slip length. We present a tunable-slip method by implementing Navier boundary condition in particle-based computer simulations (Dissipative Particle Dynamics as an example). To demonstrate the validity and versatility of our method, we ha…
Polyelectrolyte Electrophoresis in Nanochannels: A Dissipative Particle Dynamics Simulation
We present mesoscopic DPD-simulations of polyelectrolyte electrophoresis in confined nanogeometries, for varying salt concentration and surface slip conditions. Special attention is given to the influence of electroosmotic flow (EOF) on the migration of the polyelectrolyte. The effective polyelectrolyte mobility is found to depend strongly on the boundary properties, i.e., the slip length and the width of the electric double layer. Analytic expressions for the electroosmotic mobility and the total mobility are derived which are in good agreement with the numerical results. The relevant quantity characterizing the effect of slippage is found to be the dimensionless quantity $\kappa \: \delta…