Development and Application of a Coarse-Grained Model for PNIPAM by Iterative Boltzmann Inversion and Its Combination with Lattice Boltzmann Hydrodynamics

The polymer poly­(N-isopropylacrylamide) (PNIPAM)
is studied using a novel combination of multiscale modeling methodologies.
We develop an iterative Boltzmann inversion potential of concentrated
PNIPAM solutions and combine it with lattice Boltzmann as a Navier–Stokes
equation solver for the solvent. We study in detail the influence
of the methodology on statics and dynamics of the system. The combination
is successful and significantly simpler and faster than other mapping
techniques for polymer solution while keeping the correct hydrodynamics.
The model can semiquantitatively describe the correct phase behavior
and polymer dynamics.