Department of Mathematics Colloquium
|Structure and dynamics of soft matter are
governed by molecular interactions and hydrodynamic fluctuations. As
the molecular and hydrodynamic aspects are coupled, computer
simulations of soft matter must confront this multiscale challenge.
While molecular dynamics (MD) simulations can provide mechanistic
insight at the atomistic level, the range of accessible length- and
time-scales is severely limited. Field-theoretic models, such as
fluctuating hydrodynamics (FHD), overcome such limitations by replacing
molecular details with emergent conservation and scaling laws, but
ignore key structural properties of soft matter. In this talk, I will
present a new scale-consistent simulation framework that combines MD
and FHD to enable multiscale modeling of complex systems. This method
allows resolution of solute-solvent interfaces and realization of
excluded volumes of particles in the presence of hydrodynamic coupling.
In this approach, structures and fluctuating fields are coupled
directly through excluded volume effects and hydrodynamic forces
without introducing boundary conditions. Simulation results show that
the hybrid FHD/MD method can reproduce the solvation free energies and
scaling laws of particles dynamics for hydrophobes of difference sizes.
Simulations of spatiotemporal dynamics of nanoscale objects and
self-assembly of hydrophobic particles will also be presented.