MD Simulation-Informed Coarse-Grained Models

Irradiation bonded carbon nanotubes in shear. Actual classical molecular dynamics simulation (left) and schematic of coarse grained molecular dynamics simulation (right).

*Classical Molecular Dynamics
One (10,0) CNT, 50Å in length represented as 500 atoms = 500 points
CNT bundles ~100s CNTs

*Coarse-Grained Molecular Dynamics
One (10,0) CNT, 50Å in length, represented as 4 segments = 5 points
Sub-micron fibers containing ~10,000s CNTs

Category:

Science & Technology

Tags:

• CNT
• Coarse
• Graining
• Schematic