Bottom-up construction of dynamic density functional theories for inhomogeneous polymer systems from microscopic simulations
| Autor: | Shuanhu Qi, Friederike Schmid, Sriteja Mantha |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Physics
chemistry.chemical_classification Polymers and Plastics Organic Chemistry FOS: Physical sciences 02 engineering and technology Top-down and bottom-up design Polymer Construct (python library) Condensed Matter - Soft Condensed Matter 010402 general chemistry 021001 nanoscience & nanotechnology Dynamic density 01 natural sciences 0104 chemical sciences Inorganic Chemistry Condensed Matter::Soft Condensed Matter chemistry Materials Chemistry Soft Condensed Matter (cond-mat.soft) Statistical physics 0210 nano-technology |
| Popis: | 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. Comment: Some typos corrected compared to published version (Eqs. (32) and (38)) |
| Databáze: | OpenAIRE |
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