(6gi) Design of New Materials and Understand Emergent Behavior Using Computational Methods

Naga Rajesh Tummala

Design of New Materials and Understand Emergent Behavior using Computational Methods

My research experiences have provided me with the opportunity to learn and implement computational techniques at multiple length and time scales. I learned to investigate physics behind many challenging research problems (nanotube dispersions, packing of fullerene derivatives, nano-particle transport in porous media, fracture and electronic disorder in polymer:fullerene mixtures), and to describe them fundamentally at molecular level. I have also acquired knowledge of methods to identify both physical interactions involved in various phenomena and the techniques needed to relate those interactions to macroscopic properties. With this knowledge, I am confident that my group will successfully pursue following research topics.

• Understanding ion/charge transfer properties in polymers
  • Correlating building blocks to ion/charge transport in crystalline and amorphous regions
  • Effect of polymer-particle (nano-particles of various shapes and adducts) interactions on morphology and charge transport

Potential Impact: Design rules for polymers for improved energy storage.

• Aggregation and crystal formation of organic molecules and metal nano-particles
  • At interfaces (fluid/fluid, air/fluid, solid/fluid) and surface effects
  • Understanding kinetics of formation of metal nano-particles in various solvent conditions

Potential Impact: Solvent affects and anisotropic effects on the dynamics of aggregation and better predictive models for self-assembly.

• Interactions and dynamics in porous media and at interfaces
  • Understand how electrostatics determine the (de)wetting phenomena at various interfaces
  • Interactions and dynamics of hydrocarbons/polymers/surfactants in porous media
  • Dynamics of nano-particles/soft particles in random and structured porous media.

Potential Impact: To provide molecular level understanding of the surface-molecule interactions and their effect on the dynamics of molecules and particles. 

My research interests also include interfacial phenomenon of colloids, surfaces, polymers, nano-particles, and charge transfer at these interfaces. I am eager to collaborate on other research ideas apart from the independent proposals.

PhD: 2005 – 2010, University of Oklahoma, Advisor: Prof. Alberto Striolo, present: UCL, London

Post-Doctoral Fellow: 2010 – 2011, University of Oklahoma, Advisor: Prof. Dimitrios Papavassiliou

Post-Doctoral Fellow: 2011 – 2014, Georgia Institute of Technology, Advisor: Prof. Jean-Luc Bredas

Research Scientist: 2014-Present, Georgia Institute of Technology, Advisor: Prof. Jean-Luc Bredas, present: KAUST, Thuwal, Saudi Arabia

Google Scholar: https://scholar.google.com/citations?hl=en&user=Gou93qcAAAAJ