Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Estimation of χ Parameters from Phase Diagrams
Based on cloud point data for a polystyrene–polybutadiene mixture exhibiting a UCST-type phase diagram, the Flory–Huggins theory was used to estimate χ parameters. Since the system shows weak concentration dependence, a simplified formula was applied, and calculations were performed with J-OCTA’s optional tool. Coexistence and spinodal curves corresponding to experimental values were obtained.
Use Cases Highlights
- Application of Flory–Huggins theory
- Estimation of coexistence and spinodal curves from experimental data
- Capability to consider concentration dependence
Comparison between phase diagrams and estimated results
Coexistence and spinodal curves obtained from volume fraction–temperature relationships are shown. χ parameters estimated by Flory–Huggins theory are consistent with experimental values.
Coexistence curve and spinodal curve against experimental data
Reference
[1] R.J.Roe, W. C. Zin, Macromolecules,13, 1221 (1980)
Details of analysis
Inquiries Regarding Products
Have questions about product implementation? Contact us today.
Related Information
Solutions
Materials Simulation and Materials Informatics (Automotive)
Materials development through the integration of simulation and data science (Materials DX)
Materials Simulation and Materials Informatics (Mobility)
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)
