6533b821fe1ef96bd127c296
RESEARCH PRODUCT
Bottom-up construction of dynamic density functional theories for inhomogeneous polymer systems from microscopic simulations
Shuanhu QiFriederike SchmidSriteja Manthasubject
Physicschemistry.chemical_classificationPolymers and PlasticsOrganic ChemistryFOS: Physical sciences02 engineering and technologyTop-down and bottom-up designPolymerConstruct (python library)Condensed Matter - Soft Condensed Matter010402 general chemistry021001 nanoscience & nanotechnologyDynamic density01 natural sciences0104 chemical sciencesInorganic ChemistryCondensed Matter::Soft Condensed MatterchemistryMaterials ChemistrySoft Condensed Matter (cond-mat.soft)Statistical physics0210 nano-technologydescription
We propose and compare different strategies to construct dynamic density functional theories (DDFTs) for inhomogeneous polymer systems close to equilibrium from microscopic simulation trajectories. We focus on the systematic construction of the mobility coefficient, $\Lambda(r,r')$, which relates the thermodynamic driving force on monomers at position $r'$ to the motion of monomers at position $r$. A first approach based on the Green-Kubo formalism turns out to be impractical because of a severe plateau problem. Instead, we propose to extract the mobility coefficient from an effective characteristic relaxation time of the single chain dynamic structure factor. To test our approach, we study the kinetics of ordering and disordering in diblock copolymer melts. The DDFT results are in very good agreement with the data from corresponding fine-grained simulations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-09-28 |