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)

(c)

(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 --

Deshmukh Group

Computational Design of Hybrid Materials (CDHM)

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.

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.

Reactive molecular dynamics -- Polymer degradation and Tribology.

Our Sponsors:

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

Jeffress Trust --

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.

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.

Reactive molecular dynamics -- Polymer degradation and Tribology.

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

Our Sponsors:

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

Jeffress Trust --