Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
12.7K Views
•
10:52 min
•
April 12th, 2019
DOI :
April 12th, 2019
•Chapters in this video
0:04
Title
0:51
Add Explicit H2O Molecules
3:12
Extract the Proper Height of the Supercell
5:06
Generate Configurations of H2O Molecules
6:10
Determine the Hydrogen Bond Lifetime for Proper Time Sampling
8:23
Sample Configurations of Liquid H2O Molecules
9:19
Results: FFMD/AIMD Simulation
10:21
Conclusion
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