Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Simulation of viscoelasticity using DPD with entanglement effect
In Dissipative Particle Dynamics (DPD), the Slip-Spring model, which can account for polymer chain entanglement, was used to simulate the viscoelastic behavior of polymer materials. The method reproduced macroscopic viscoelastic properties, which are long-time phenomena, enabling insights into material design and processing.
Use Cases Highlights
- DPD simulation considering polymer entanglement effects
- Analysis of dependence on degree of polymerization and wide applicability
DPD simulation considering polymer chain entanglement effects
A model incorporating polymer entanglement effects into DPD simulations is shown. Entanglements, which were difficult to represent in conventional DPD, are reproduced by introducing spring bonds and constraints (Slip-Spring model).
DPD model considering entanglement effects in polymers
Analysis of dependency on degree of polymerization and wide applicability
Results of creating a viscoelastic master curve using a DPD model are shown. In a model considering entanglement, a frequency dependence close to experimental results was obtained, confirming the validity of the model.
G′ and G″ of polystyrene obtained by entangled DPD
Reference
[1] Y. Masubuchi, M. Langeloth, M. C. Bohm, T. Inoue, and F. Muller-Plathe, Macromolecules, 2016, 49, 23, 9186-9191
Details of analysis
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Materials development through the integration of simulation and data science (Materials DX)
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Materials development through the integration of simulation and data science (Materials DX)
Materials Simulation and Materials Informatics (Electrical Equipment/Precision Equipment/Semiconductors/Heavy Electrical Equipment)
Materials development through the integration of simulation and data science (Materials DX)
