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Hire Dr. Naga Rajesh T.

United States

Profile Summary

My research experiences involve modeling techniques at electronic, atomic, and continuum level. A variety of data analysis techniques was used to extract information from the simulation data. I have applied these techniques to understand the morphology of surfactants at different interfaces, nanotubes in lipid membranes with Dr. Alberto Striolo in the University of Oklahoma. Our research on surfactants interactions with nanotube has enabled us to provide mechanistic details of nanotube dispersion with a variety of surfactants. I have also researched on fluid and nanoparticle transport in porous media with Dr. Dimitrios Papavassiliou at the University of Oklahoma for enhanced oil recovery applications. My current research involves modeling morphology, aggregation, electronic properties, and charge transport in organic molecules for applications involving organic photovoltaics at the Georgia Institute of Technology. My research was instrumental to understand the reasons for the poor strength in active layers of bulk heterojunction (BHJ) films using molecular simulations and also understanding the packing effects of different adducts of fullerene derivatives on charge transport and electron mobility.

Subject Matter Expertise

• ☆ Surface Science
• ☆ Physical Chemistry
• ☆ Molecular Modeling
• ☆ Nanotechnology
• ☆ Data Analysis
• ☆ Statistical Mechanics
• ☆ Thermodynamics
• ☆ Computational Physics

Services

• Writing
• Consulting
• Data & AI
• Product Development

Work Experience

Research Scientist

Georgia Institute of Technology

January 2015 - Present

Post Doctoral Fellow

Georgia Institute of Technology

July 2011 - December 2014

Post Doctoral Researcher

University of Oklahoma

August 2010 - June 2011

Research Assistant

University of Oklahoma

August 2005 - August 2010

Education

PHD (SCHOOL OF CHEMICAL, BIOLOGICAL, AND MATERIALS ENGINEERING)

University of Oklahoma

August 2005 - August 2010

BACHELOR OF TECHNOLOGY (CHEMICAL ENGINEERING)

National Institute of Technology Warangal

September 2001 - May 2005

Certifications

• Certification details not provided.

Publications

JOURNAL ARTICLE

(2019). Charge‐Transfer States at Organic–Organic Interfaces: Impact of Static and Dynamic Disorders . Advanced Energy Materials.

Naga Rajesh Tummala, Saadullah G. Aziz, Veaceslav Coropceanu, Jean-Luc Bredas(2018). Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description . Journal of Materials Chemistry C. 6. (14). p. 3642--3650. Royal Society of Chemistry ({RSC})

Naga Rajesh Tummala, Zilong Zheng, Yao-Tsung Fu, Veaceslav Coropceanu, Jean-Luc Brédas(2017). Charge-Transfer States in Organic Solar Cells: Understanding the Impact of Polarization, Delocalization, and Disorder . ACS Applied Materials & Interfaces. 9. (21). p. 18095--18102. American Chemical Society ({ACS})

Naga Rajesh Tummala, Christopher Sutton, David Beljonne, Jean-Luc Brédas(2017). Singlet Fission in Rubrene Derivatives: Impact of Molecular Packing . Chemistry of Materials. 29. (7). p. 2777--2787. American Chemical Society ({ACS})

Tummala, Naga Rajesh, Elroby, Shaaban A., Aziz, Saadullah G., Risko, Chad, Coropceanu, Veaceslav, Brédas, Jean-Luc(2016). Packing and Disorder in Substituted Fullerenes . The Journal of Physical Chemistry C. 120. (31). p. 17242-17250.

Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61–Butyl Acid Methyl Ester (PCBM) @article{doi:10.1021/acs.chemmater.5b03254, author= {Naga Rajesh Tummala and Christopher Sutton and Saadullah G. Aziz and Michael F. Toney and Chad Risko and Jean-Luc Bredas}, title= {Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61–Butyl Acid Methyl Ester (PCBM)}, journal= {Chemistry of Materials}, volume= {27}, number= {24}, pages= {8261-8272}, year= {2015}, doi= {10.1021/acs.chemmater.5b03254}, URL= {http://dx.doi.org/10.1021/acs.chemmater.5b03254 }, eprint= {http://dx.doi.org/10.1021/acs.chemmater.5b03254 }} . Chemistry of Materials.

Tummala, N.R., Risko, C., Bruner, C., Dauskardt, R.H., Brédas, J.-L.(2015). Entanglements in P3HT and their influence on thin-film mechanical properties: Insights from molecular dynamics simulations . Journal of Polymer Science, Part B: Polymer Physics. 53. (13). p. 934-942.

Tummala, N.R., Liu, S., Argyris, D., Striolo, A.(2015). Interfacial water properties in the presence of surfactants . Langmuir. 31. (7). p. 2084-2094.

Tummala, N.R., Bruner, C., Risko, C., Brédas, J.-L., Dauskardt, R.H.(2015). Molecular-scale understanding of cohesion and fracture in P3HT: Fullerene blends . ACS Applied Materials and Interfaces. 7. (18). p. 9957-9964.

Naga Rajesh Tummala and Zilong Zheng and Saadullah G. Aziz and Veaceslav Coropceanu and Jean-Luc Brédas(2015). Static and Dynamic Energetic Disorders in the C60, PC61BM, C70, and PC71BM Fullerenes . The Journal of Physical Chemistry Letters. 6. (18). p. 3657-3662.

Tummala, Naga Rajesh, Zheng, Zilong, Aziz, Saadullah G., Coropceanu, Veaceslav, Brédas, Jean-Luc(2015). Static and Dynamic Energetic Disorders in the C60, PC61BM, C70, and PC71BM Fullerenes . The Journal of Physical Chemistry Letters. 6. (18). p. 3657-3662.

Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61–Butyl Acid Methyl Ester (PCBM) @article{RID:020617182977-2005, title = {Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61–Butyl Acid Methyl Ester (PCBM)}, journal = {Chemistry of Materials}, year = {2015}, author = {Tummala, Naga Rajesh and Sutton, Christopher and Aziz, Saadullah G. and Toney, Michael F. and Risko, Chad and Bredas, Jean-Luc}, volume = {27}, number = {24}, pages = {8261-8272} } . Chemistry of Materials.

Pham, N.H., Voronov, R.S., Tummala, N.R., Papavassiliou, D.V.(2014). Bulk stress distributions in the pore space of sphere-packed beds under Darcy flow conditions . Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 89. (3).

Williams, M., Tummala, N.R., Aziz, S.G., Risko, C., Brédas, J.-L.(2014). Influence of molecular shape on solid-state packing in disordered PC61BM and PC71BM fullerenes . Journal of Physical Chemistry Letters. 5. (19). p. 3427-3433.

Tummala, N.R., Mehraeen, S., Fu, Y.-T., Risko, C., Brédas, J.-L.(2013). Materials-scale implications of solvent and temperature on [6,6]-phenyl-C61-butyric acid methyl ester (PCBM): A theoretical perspective . Advanced Functional Materials. 23. (46). p. 5800-5813.

Suttipong, M., Tummala, N.R., Striolo, A., Batista, C.S., Fagan, J.(2013). Salt-specific effects in aqueous dispersions of carbon nanotubes . Soft Matter. 9. (14). p. 3712-3719.

Wunsch, B.H., Rumi, M., Tummala, N.R., Risko, C., Kang, D.-Y., Steirer, K.X., Gantz, J., Said, M., Armstrong, N.R., Brédas, J.-L., et al.(2013). Structure-processing-property correlations in solution-processed, small-molecule, organic solar cells . Journal of Materials Chemistry C. 1. (34). p. 5250-5260.

Parthasarathi, R., Tummala, N.R., Striolo, A.(2012). Embedded single-walled carbon nanotubes locally perturb dopc phospholipid bilayers . Journal of Physical Chemistry B. 116. (42). p. 12769-12782.

Tummala, N.R., Shi, L., Striolo, A.(2011). Molecular dynamics simulations of surfactants at the silica-water interface: Anionic vs nonionic headgroups . Journal of Colloid and Interface Science. 362. (1). p. 135-143.

Suttipong, M., Tummala, N.R., Kitiyanan, B., Striolo, A.(2011). Role of surfactant molecular structure on self-assembly: Aqueous SDBS on carbon nanotubes . Journal of Physical Chemistry C. 115. (35). p. 17286-17296.

Shi, L., Tummala, N.R., Striolo, A.(2010). C12E6 and SDS surfactants simulated at the vacuum?water interface . Langmuir. 26. (8). p. 5462-5474.

Tummala, N.R., Grady, B.P., Striolo, A.(2010). Lateral confinement effects on the structural properties of surfactant aggregates: SDS on graphene . Physical Chemistry Chemical Physics. 12. (40). p. 13137-13143.

Tummala, N.R., Morrow, B.H., Resasco, D.E., Striolo, A.(2010). Stabilization of aqueous carbon nanotube dispersions using surfactants: Insights from molecular dynamics simulations . ACS Nano. 4. (12). p. 7193-7204.

Tummala, N.R., Striolo, A.(2009). Curvature effects on the adsorption of aqueous sodium-dodecyl-sulfate surfactants on carbonaceous substrates: Structural features and counterion dynamics . Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 80. (2).

Tummala, N.R., Striolo, A.(2009). SDS Surfactants on carbon nanotubes: Aggregate morphology . ACS Nano. 3. (3). p. 595-602.

Tummala, N.R., Striolo, A.(2008). Hydrogen-bond dynamics for water confined in carbon tetrachloride-acetone mixtures . Journal of Physical Chemistry B. 112. (34). p. 10675-10683.

Tummala, N.R., Striolo, A.(2008). Role of counterion condensation in the self-assembly of SDS surfactants at the water-graphite interface . Journal of Physical Chemistry B. 112. (7). p. 1987-2000.

Argyris, D., Tummala, N.R., Striolo, A., Cole, D.R.(2008). Molecular structure and dynamics in thin water films at the silica and graphite surfaces . Journal of Physical Chemistry C. 112. (35). p. 13587-13599.

CONFERENCE PAPER

Tummala, N.R.(2013). Understanding solutes, surfactants, and nano-particles in bulk and at interfaces using molecular simulations . Education Division 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future. p. 107-108.

Tummala, N.R., Risko, C., Brédas, J.-L.(2012). Molecular simulations for understanding morphology at interfaces . AIChE 2012 - 2012 AIChE Annual Meeting, Conference Proceedings.

Tummala, N.R., Argyris, D., Striolo, A.(2008). A molecular dynamics study of sodium dodecyl sulfate (SDS) at the silica-WATER interface: PH Effect . AIChE 100 - 2008 AIChE Annual Meeting, Conference Proceedings.

Tummala, N.R., Striolo, A.(2007). Monomer partition between surfactant surface aggregates and bulk aqueous solution: Influence of monomer lyophilicity . 2007 AIChE Annual Meeting.