Coupling of Navier-Stokes equations with protein molecular dynamics and its application to hemodynamics

Yaling Liu, Lucy Zhang, Xiaodong Wang, Wing Kam Liu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

131 Scopus citations


The red blood cell (RBC) aggregation plays an important role in many physiological phenomena, in particular the atherosclerosis and thrombotic processes. In this research, we introduce a new modelling technique that couples Navier-Stokes equations with protein molecular dynamics to investigate the behaviours of RBC aggregates and their effects on the blood rheology. In essence, the Lagrangian solid mesh, which represents the immersed deformable cells, is set to move on top of a background Eulerian mesh. The effects of cell-cell interaction (adhesive/repulsive) and hydrodynamic forces on RBC aggregates are studied by introducing equivalent protein molecular potentials into the immersed finite element method. The aggregation of red blood cells in quiescent fluids is simulated. The de-aggregation of a RBC cluster at different shear rates is also investigated to provide an explanation of the shear-rate-dependence of the blood viscoelastic properties. Finally, the influences of cell-cell interaction, RBC rigidity, and vessel geometry are addressed in a series of test cases with deformable cells (normal and sickle RBCs) passing through micro- and capillary vessels.

Original languageEnglish (US)
Pages (from-to)1237-1252
Number of pages16
JournalInternational Journal for Numerical Methods in Fluids
Issue number12
StatePublished - Dec 30 2004


  • Aggregation
  • Capillary
  • Coagulation
  • Fluid-structure interaction
  • Immersed finite element method
  • Microcirculation
  • Navier-Stokes equations
  • Protein molecular dynamics
  • Red blood cell
  • Reproducing Kernel particle method

ASJC Scopus subject areas

  • Computational Mechanics
  • Mechanics of Materials
  • Mechanical Engineering
  • Computer Science Applications
  • Applied Mathematics


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