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Combined classical and quantum mechanical simulation for nanoscale thermodynamics and kinetics
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Classroom Contents
Probing Water-2D Material Interfaces: Quantum and Classical Simulations on Defective and Rough Surfaces
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- 1 Intro
- 2 Combined classical and quantum mechanical simulation for nanoscale thermodynamics and kinetics
- 3 Hexagonal boron nitride: applications at interfaces
- 4 Development of interfacial hBN force field
- 5 Performance of the force field
- 6 Defects lead to redistribution of charge in hBN
- 7 Good agreement between MD and DFT potentials
- 8 Defects do not significantly affect the layering of water on the hBN surface
- 9 Friction and slip on defective hBN
- 10 Role of electrostatics in modulating friction
- 11 What happens if one uses "bulk" partial charges?
- 12 Simulating contact angles on hexagonal boron nitride
- 13 Effect of defects and roughness on the water contact angle on hBN
- 14 Role of surface roughness in explaining the interfacial properties of hBN
- 15 Acknowledgements
