Case Studies

Polymer/Solid Interface Peeling

Delamination between amorphous polyethylene (PE) and a graphite wall have been calculated using full atomistic molecular dynamics. Animation [1339K]

The J-OCTA system modeler was used to create the interface model between PE and the graphite wall. Figure 1 shows the system modeler screen and an overview of the model. Carbon is drawn in white and hydrogen is drawn in blue. The X and Y axis represent the periodic boundary. The Z-axis represents the reflecting boundary during the relaxation calculation. After relaxation, a calculation for Z-axis was performed to solidify the upper atoms with no boundary condition, and then move down the graphite wall. Also, the temperature was set to 100 K, making the PE form a glass state. Although it is an extremely fast speed, for the wall transition we set the speed of 25 m/s.


Figure 1 Interface Model of PE and Graphite Wall
Fix the atoms

Figure 2 shows an image of each phase of the delamination process. There is also a graph that plots the wall displacement to vertical stress which applied to the wall surface. The numbers in the graph correspond to the image number.
From the default state (), stress in increased due to the movement of the wall. After the stress reaches its peak value (), stress falls rapidly and creates a void (). After this, delamination occurs with the wall movement (-).


Figure 2 Changes in Stress Applied to the Wall During the Delamination Process


Reference
[1] A. P. Awasthi, D. C. Langoudas and D. C. Hammerand, Modeling Simul. Mater. Sci. Eng. 17 (2009) 015002





Please feel free to contact us if you have any questions or comments.
Contact






Page Top
Global IT Innovator NTTDATA GROUPThe Japan Research Institute, Limited