Research
Non-equilibrium molecular dynamics of nanoscale lubricants
My current research involves the use of non-equilibrium molecular dynamics (NEMD) simulations to study the tribological properties of alkylsilane monolayers as a next-generation lubricant for nanoscale devices. My research on these materials attempts to address three primary areas:
- Monolayer degradation. How can monolayer degradation be sufficiently examined with molecular dynamics, and what monolayer properties lead to increased lifetimes under shear?
- Friction mechanisms at asperity contacts. What mechanisms leads to friction and wear of monolayers in the presence of nanoscale roughness/asperities? How are these mechanisms affected by the monolayer chemistry?
- Influence of monolayer chemistry on friction forces. By examining structure-property relationships, screening monolayer films of various chemistries and examining the resultant frictional forces, can we determine monolayer chemistries that are ideal for lubrication?
![Figure8](https://cdn.vanderbilt.edu/vu-my/wp-content/uploads/sites/1575/2018/07/14124520/Figure8.png)
Coarse-grained force fields for amorphous silica nanoparticles
Description coming soon!
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