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Current Research Activities:
 

Development of force-field parameters as well as the design of novel materials using hybrid approaches that integrate molecular dynamics simulations, optimization algorithms, and machine learning. 

 (a)

 (b)

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 (d)

Coarse-grained mapping scheme for a-D-glucopyranose. Coarse-grained models of (a) graphene, (b) a-D-glucopyranose, (c) water, and (d) peptide-amphiphiles

Application of coarse-grained models to study self-assembly mechanism and polymer architectures at molecular level.

Large-Scale atomistic simulations -- Structure-property relationships in stimuli-sensitive polymers.

 (a)

 (b)

Bottle brush polymers at (a) 300 K and (b) 320 K

Reactive molecular dynamics -- Polymer degradation and Tribology.

Tribology of carbohydrate-based lubricants

Our Sponsors:

We Thank Following Sponsors for their Generous Support to Our Research --





Jeffress Trust --
 

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