Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Evaluation of Interfacial Tension Using MD
Full-Atomistic Molecular Dynamics (FAMD) was used to construct a water–octane interface model. Interfacial tension was evaluated from stresses in each direction, showing good agreement with experimental results.
Use Cases Highlights
- Evaluation of interfacial tension by MD
- Easy structure construction using J-OCTA’s COGNAC modeler
- Good agreement with experimental results
Easy structure construction using J-OCTA’s COGNAC modeler
Construction of a water–octane interface model by merging separate systems in J-OCTA is shown.
Interface model
Time variation of interfacial tension
Relaxation calculations were performed to evaluate the time variation of interfacial tension. Although fluctuations were present, the time-averaged value was 53.3 [dyn/cm], showing good agreement with the experimental value of 51.7 [dyn/cm].
Time variation of interfacial tension
Reference
[1] A.Maiti and S. McGrother, J. Chem. Phys., 120, 3, 15 (2004)
Details of analysis
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