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SANKET A. DESHMUKH, Ph.D.

Theory & Modeling Group, Nanoscience & Technology Division, Argonne National Laboratory,

9700, S. Cass Avenue, Argonne, 60439 Email: sanket@anl.gov, sdeshmu2@ncsu.edu, Mobile: 630-930-8950

Research Webpage: https://sites.google.com/site/deshmukhsresearch

EDUCATION AND TRAINING

Argonne National Laboratory (ANL) Argonne, USA Nanoscience and Technology Division 11/2010 - till date Postdoctoral Scholar/Visiting Scientist

North Carolina State University (NCSU) Raleigh, USA Department of Materials Science and Engineering 08/2015 - till date Postdoctoral Scholar

Indian Institute of Technology-Bombay (IIT-B) Mumbai, India Chemical Engineering 02/2010 - 10/2010 Postdoctoral Fellow

University College Dublin (UCD) Dublin, Ireland Chemical and Bioprocess Engineering 01/2006 - 12/2009 Doctor of Philosophy (Ph.D.)

University of Pune Pune, India Master of Science (M.Sc.) 06/2004

University of Pune Pune, India Bachelor of Science (B.Sc.) 04/2002

RESEARCH INTERESTS • Development of Computer Code

§ Development of computer code for acceleration of molecular dynamics on ultra-high performance petascale supercomputers.

• Development of Simulation Techniques and Coarse-Grained Models to Study:

§ Tribology at Nano- to Meso-scale

§ Effect of surface chemistry, mechanical chemistry, and surrounding environment on friction, adhesion, and wear.

§ Development of smart hybrid 2-D lubricants to achieve superlubricity - almost zero friction.

§ Structure-Property Relationships in Soft- and Bio-materials

§ Conformational transitions in smart-polymers and their composites/architectures.

§ Atomic-level structure of solvent at the polymer/solvent and bio-material/solvent interfaces.

§ Mechanisms of self-assembly at fluid/fluid and fluid/gas interfaces and in bulk.

§ Corrosion

§ Adsorption of ions and structure of solvent at metal/metal oxide surfaces.

§ Mechanism of early stages of oxidation and oxide growth on metal/alloy surfaces.

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LIST OF PEER-REVIEWED JOURNAL PUBLICATIONS (* as a corresponding author) 1. Water ordering controls the dynamic equilibrium of micelle-fiber formation in self-Assembly of peptide amphiphiles Sanket A. Deshmukh*, Lee A. Solomon, Ganesh Kamath, Chris H. Fry, Subramanian Sanakaranarayanan. Under review ACS Nano, 2015 2. Nanocatalytic activity during multielectron transfer under operando conditions Andrew Ulvestad, Kiran Sasikumar, J. W. Kim, R. Harder, E. Maxey, J. N. Clark, B. Narayanan, Sanket A. Deshmukh, N. Ferrier, P. Mulvaney, Subramanian Sanakaranarayanan, and O. G. Shpyrko. Under review Nat. Commun., 2015 3. Metal induced ultra-fast transformation of diamond into single domain graphene on wafer scale Diana Berman, Sanket A. Deshmukh, Badri Narayanan, Subramanian K.R.S. Sankaranarayanan, Z. Yan, Alexander A. Balandin, Alexander Zinovev, Daniel Rosenmann, Anirudha V. Sumant. Under review Nat. Commun., 2015

4. Nanoscale origin and evolution of kinetically induced defects in carbon spheres Sanket A. Deshmukh*, Ganesh Kamath, Badri Narayanan, Vilas G. Pol, Jianguo Wen, Dean J. Miller, and Subramanian K.R.S. Sankaranarayanan. Under review Carbon, 2015

5. Subnanometre ligand-shell asymmetry leads to Janus-like nanoparticle membranes Zhang Jiang, Jinbo He, Sanket A. Deshmukh, Pongsakorn Kanjanaboos, Ganesh Kamath, Yifan Wang, Subramanian K.R.S. Sankaranarayanan, Jin Wang, Heinrich M. Jaeger, Xiao-Min Lin. Nature Mater., 2015, DOI:10.1038/nmat4321. (Impact Factor: 36.503)

(Commentaries and Press Reports: Argonne news, Nanowerk, Bioportfolio, phys.org, Orthospine news, meelieu.com, Observer Chronicle, Myinforms.com, Technology.org) 6. Macroscale Superlubricity Enabled by Graphene Nanoscroll Formation Diana Berman#, Sanket A. Deshmukh#, Subramanian K.R.S. Sankaranarayanan, Ali Erdemir, and Anirudha Sumant. [ # Shared First Author] Science, 2015, 348 (6239), 1118. (Impact Factor: 33.611)

Selected for ScienceXpress: DOI: 10.1126/science.1262024

Research Highlights:

(a) “Slippery When Dry” by James Hone and Robert W. Carpick, Science, 2015, 348 (6239), 1087

(b) “Sliding Scrolls” by John Plummer, Nature Materials, 2015, 14, 654

(c) “Diamond Puts A New Shine On Friction-Free Graphene” by Cordelia Sealy, NanoToday, 2015, http://dx.doi.org/10.1016/j.nantod.2015.06.003

(d) “Simulations Lead to Design of Near-Frictionless Material” by Jim Collins at (i) Argonne Leadership Computing Facility, 2015, https://www.alcf.anl.gov/articles/simulations-lead-design-near-frictionless-material

(ii) Featured at Department of Energy (DOE) Office of Science - “Science Headlines”, 2015

(Commentaries and Press Reports: 2D research, Argonne News, Phys org, Graphene info, Chemistry world, TechFragments, Global news connect, Grafeen, Controlled environments, Nanowerk, R&D magazine, Technology org, Science and technology news, Investor intel for investors, NZ healthtech, Scopii, World industrial reporter (WIR), Engineering.com, Gizmag, Waowtech, Nanotechnology now, Ideapoke, City A. M., Solid state technology, Nanotechnology world association, Webtechking.com, Electronics weekly, Materials resourcing, Materials gate news, Teoti, theengineer.co.uk, Sciencenewsline technology, Infohightech,

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EurekaAlert, AZO materials, ECN magazine, Product design and development, I-connect007, Scicasts, Science daily, Manufacturing talk radio, lukor.net magazine, innovations report, Base of engineers, Nova next) 7. Strong correlations between structural order and passive state at water–copper oxide interfaces Badri Narayanan, Sanket A. Deshmukh, Subramanian K. R. S. Sankaranarayanan, and Shriram Ramanathan. Electrochim. Acta, 2015, DOI:10.1016/j.electacta.2015.03.221. (Impact Factor: 4.09)

8. Femto-second Laser Pulse Driven Melting in Gold Nanorod Aqueous Colloidal Suspension: Identification of a Transition from Stretched to Exponential Kinetics Yuelin Li, Zhang Jiang, Xiao-Min Lin, Haidan Wen, Donald A. Walko, Sanket A. Deshmukh, Ram Subbaraman, Subramanian KRS Sankaranarayanan, Stephen Gray, and Phay Ho. Nature Sci. Rep., 2015, 5, 8146. (Impact Factor: 5.578)

(Commentaries and Press Reports: Science daily, Argonne news, (e)science news, Phys org, Open nanofabrication, Nanowerk, About world news, Nanorod news feed, 48.pm)

9. Extraordinary Macroscale Wear Resistance of One Atom Thick Graphene Layer Diana Berman, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan, Ali Erdemir, and Anirudha Sumant. Adv. Funct. Mater., 2014, 24 (42), 6640. (Impact Factor: 11.8) Journal Frontispiece Cover: 24 (42), 6639

(Commentaries and Press Reports: 2D research, Argonne news, OEM off-highway, Atom thick rumors)

10. Effect of Nanoscale Confinement on Freezing of Modified Water at Room Temperature and Ambient Pressure Sanket A. Deshmukh, Ganesh Kamath, and Subramanian K.R.S. Sankaranarayanan. ChemPhysChem, 2014, 15 (8), 1632. (Impact Factor: 3.419)

Research Highlights:

“Spotlights on our sister journals: Angew. Chem. Int. Ed. 27/2014”, 2014, 126 (27), 6968 11. Kinetic Pathways to Control Hydrogen Evolution and Nanocarbon Allotrope Formation via Thermal Decomposition of Polyethylene Sanket A. Deshmukh, Ganesh Kamath, Vilas G. Pol, a n d Subramanian K.R.S. Sankaranarayanan. J. Phy. Chem. C, 2014, 118 (18), 9706. (Impact Factor: 4.835) Journal Cover: May 8, 2014: Vol. 118, Iss. 18 12. Probing the Evolution and Morphology of Hard Carbon Spheres Vilas G. Pol, Jianguo Wen, Kah Chun Lau, Sam Callear, Chi-Kai Lin, Sanket A. Deshmukh, Subramanian Sankaranarayanan, Larry A. Curtiss, William I. F. David, Dean J. Miller, and Michael M. Thackeray. Carbon, 2014, 68, 104. (Impact Factor: 6.196) Journal Cover: April 2014, Vol. 70

13. In Silico Based Rank-Order Determination and Experiments on Non-Aqueous Electrolytes for Sodium Ion Battery Applications Ganesh Kamath, Richard Cutler, Sanket A. Deshmukh, Mehdi Shakourian-Fard, Riley Parrish, Joshua Huether, Darryl Butt, Claire Xiong, and Subramanian Sankaranarayanan. J. Phy. Chem. C, 2014, 118 (25), 13406. (Impact Factor: 4.835)

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14. Comparison of the Interfacial Dynamics of Water Sandwiched Between Static and Flexible Graphene sheets Sanket A. Deshmukh, Ganesh Kamath, and Subramanian K.R.S. Sankaranarayanan. Soft Matter, 2014, 10, 4067. (Impact Factor: 4.151) Journal Back Cover: DOI: 10.1039/C4SM90067G 15. Non-equilibrium Effects Evidenced by Vibrational Spectra During Coil-to-Globule Transition in Poly(N-isopropylacrylamide) Subjected to Ultrafast Heating-Cooling Cycle Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini. Soft Matter, 2014, 10, 1462. (Impact Factor: 4.151) Journal Back Cover: DOI: 10.1039/C4SM90020K

16. Chloride Ions Induce Order-Disorder Transition at Water-Oxide Interfaces Sanket A. Deshmukh, Ganesh Kamath, Shriram Ramanathan, and Subramanian K.R.S. Sankaranarayanan. Phy. Rev. E., 2013, 88, 062119. (Impact Factor: 2.288)

(Commentaries and Press Reports: Argonne News, Phys org, Highbeam, Nanowerk, FrogHeart)

17. Comparison of Select Polarizable and Non-Polarizable Water Models in Predicting Solvation Dynamics of Water Confined Between Magnesium Oxide Slabs Ganesh Kamath, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan. J. Phys.: Cond. Mat., 2013, 25, 305003. (Impact Factor: 2.346)

18. Thermodynamic Considerations for Solubility and Conformational Transitions of PNIPAM Ganesh Kamath, Sanket A. Deshmukh, G. Baker, D. C. Mancini, and S. Sankaranarayanan. Phys. Chem. Chem. Phys., 2013, 15, 12667. (Impact Factor: 4.493)

19. Atomistic Insights Into Early Stage Oxidation and Nanoscale Oxide Growth on Fe(100), Fe(111) and Fe(110) Surfaces Ram Subbaraman, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan. J. Phys. Chem. C, 2013, 117 (10), 5195-5207. (Impact Factor: 4.835)

20. Atomistic Insights into Solvation Dynamics and Conformational Transformation in Thermo-Sensitive and Non-Thermo-Sensitive Oligomers Sanket A. Deshmukh, Zheng Li, Kamlesh J. Suthar, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini. Polymer, 2013, 54 (1), 210. (Impact Factor: 3.562) 21. The Interfacial Dynamics of Water Sandwiched Between Graphene Sheets are Governed by the Slit Width Sanket A. Deshmukh, Ganesh Kamath, Gary A. Baker, Anirudha V. Sumant, and Subramanian K.R.S. Sankaranarayanan. Surface Science, 2013, 609, 129. (Impact Factor: 1.925) 22. Effect of Methanol/Water Mixtures on the Lower Critical Solution Temperature of Poly(N-isopropylacrylamide) Sanket A. Deshmukh, Ganesh Kamath, Derrick C. Mancini, and Subramanian K.R.S. Sankaranarayanan. 2013 MRS fall meeting proceedings, DOI: http://dx.doi.org/10.1557/opl.2014.276 23. Meso-scale Simulations of Poly(N-isopropylacrylamide) Grafted Architectures Sanket A. Deshmukh, Ganesh Kamath, Derrick C. Mancini, and Subramanian K.R.S. Sankaranarayanan. 2013 MRS fall meeting proceedings, DOI: http://dx.doi.org/10.1557/opl.2014.542

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24. Atomic scale characterization of interfacial water near an oxide surface using molecular dynamics simulations Sanket A. Deshmukh and Subramanian K.R.S. Sankaranarayanan. Phys. Chem. Chem. Phys., 2012, 14, 15593. (Impact Factor: 4.493) 25. Role of Solvation Dynamics and Local Ordering of Water in Inducing Conformational Transitions in Poly(N-isopropylacrylamide) Oligomers Through the LCST Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan, Kamlesh Suthar, and Derrick C. Mancini. J. Phys. Chem. B, 2012, 116 (9), 2651. (Impact Factor: 3.377)

(Commentaries and Press Reports: NERSC news, ALCF news, Department of Energy (DOE) Office of Sciences) 26. Vibrational Spectra of Proximal Water in a Thermo-Sensitive Polymer Undergoing Conformational Transition Across Lower Critical Solution Temperature Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini. J. Phys. Chem. B, 2012, 116 (18), 5501. (Impact Factor: 3.377) 27. Atomic Scale Characterization Of The Conformational Dynamics Of A Thermo-Sensitive And A Non-Thermo-Sensitive Oligomer Using Vibrational Spectra Obtained From Molecular Dynamics Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini. Polymer, 2012, 53 (6), 1306. (Impact Factor: 3.562)

28. Molecular Simulation Study of the Effect of Cross-linker On the Properties of Poly(N-isopropyl acrylamide) Hydrogel Sanket Deshmukh, Damian A. Mooney, Thomas McDermott, and J. M. Don MacElroy. Molecular Simulation, 2011, 37, 10 (9), 846. (Impact Factor: 1.133) 29. Agglomeration Dynamics in Thermo-Sensitive Polymers across the Lower Critical Solution Temperature: A Molecular Dynamics Simulation Study Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini. 2011 MRS fall meeting proceedings DOI: http://dx.doi.org/10.1557/opl.2012.199

30. Molecular Modeling of Thermo-Responsive Hydrogels: Observation of Lower Critical Solution Temperature Sanket Deshmukh, Damian A. Mooney, Thomas McDermott, Savita Kulkarni and J. M. Don MacElroy. Soft Matter, 2009, 5, 1514. (Impact Factor: 4.151)

31. Synthesis and Characterization of Polyarylates Using Tin Octate as a Catalyst P. B. Waghmare, P. Pathak, S. A. Deshmukh, S. B. Idage and B. B. Idage. J. Appl. Polym. Sci., 2006, 101, 1, 70. (Impact Factor: 1.64) 32. Synthesis and Characterization of Siloxane Copolyesters Containing Phenylindane Linkages P. B. Waghmare, S. A. Deshmukh, S. B. Idage and B. B. Idage. J. Appl. Polym. Sci., 2006, 101, 4, 2668. (Impact Factor: 1.64)

BOOK CHAPTERS

1. Perspectives on the use of molecular dynamics simulations to characterize filler-matrix adhesion and nanocomposite mechanical properties Sanket A. Deshmukh, Benjamin J. Hanson, and Melissa A. Pasquinelli. Interfacial and Adhesion Aspects in Polymer Nanocomposites, Scrivener Publishing, Wiley Press, (2015) (Submitted)

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COMPUTATIONAL ALLOCATION AWARDS (Obtained as a principal investigator (PI) & co-principal investigator (CO-PI)) Till Date ~400 Million Core Computing Hours

1. Center for Nanoscale Materials (CNM) computational research allocation, 200,000 CPU hours, "Atomistic insights into formation dynamics and morphology of carbonaceous spheres from solution based methods", 2015, Co-PI

2. BES-Scientific User Facilities and NERSC computational research allocation, 3,600,000 CPU hours, Molecular dynamics simulation of PNIPAM-coated gold nanoparticles, 2015, Co-PI. 3. Center for Nanoscale Materials (CNM) computational research allocation, 750,000 CPU hours, Molecular dynamics simulation of DNA-PNIPAM conjugate coated gold nanoparticles, 2015, Co-PI. 4. BES-Scientific User Facilities and NERSC computational research allocation, 5,000,000 CPU hours, Agglomeration dynamics in thermo-sensitive polymers across the lower critical solution temperature: Experimental and Simulation Study, 2014, PI. 5. BES-Scientific User Facilities and NERSC computational research allocation, 5,000,000 CPU hours, Molecular dynamics simulation of PNIPAM-coated gold nanoparticles, 2014, Co-PI. 6. Innovative and Novel Computational Impact on Theory and Experiment (INCITE) award at the Argonne Leadership Computing Facility (ALCF), 120,000,000 CPU hours, Reactive MD simulations of electrochemical oxide interfaces at mesoscale, 2014 - 2017, Co-PI. 7. BES-Scientific User Facilities and NERSC computational research allocation, 7,000,000 CPU hours, Agglomeration dynamics in thermo-sensitive polymers across the lower critical solution temperature: Experimental and Simulation Study, 2013, PI. 8. BES-Scientific User Facilities and NERSC computational research allocation, 1,000,000 CPU hours, Molecular Dynamics Study on the Effect of pH on Ionic Polymers, 2013, PI. 9. ALCC award at the Argonne Leadership Computing Facility (ALCF), 170,000,000 CPU hours, Dynamics of Conformational Transition in Polymer Grafted Nanoparticles, 2013, Co-PI. 10. Center for Nanoscale Materials (CNM) computational research allocation, 320,000 CPU hours, Evaluation of structural and dynamical properties of nanogels using molecular dynamics simulations, 2013, PI.

11. Center for Nanoscale Materials (CNM) computational research allocation, 710,000 CPU hours, Effect of methanol content on the structure of water in the first hydration shell of poly(N-isopropylarylamide) during the coil-to-globule transition, 2013, PI. 12. Center for Nanoscale Materials (CNM) computational research allocation, 320,000 CPU hours, Molecular Dynamics Simulations of Self-Assembly of Peptide Amphiphile, 2013, PI. 13. Center for Nanoscale Materials (CNM) computational research allocation, 450,000 CPU hours, Effect of Salt on the Agglomeration of poly(N-isopropylacrylamide) (PNIPAM), 2013, PI. 14. BES-Scientific User Facilities and NERSC computational research allocation, 8,000,000 CPU hours, Agglomeration dynamics in thermo-sensitive polymers across the lower critical solution temperature: Experimental and Simulation Study, 2012, PI.

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15. ALCC award at the Argonne Leadership Computing Facility (ALCF), 50,000,000 CPU hours, Dynamics of conformational transition in thermo-sensitive polymers and hydrogels, 2012, Co-PI. 16. Center for Nanoscale Materials (CNM) computational research allocation, 530,000 CPU hours, Tuning relative hydrophilicity to hydrophobicity to alter solvation dynamics and coil-to-globule transition in Poly(N-isopropylacrylamide), 2012, PI. 17. Center for Nanoscale Materials (CNM) computational research allocation, 340,000 CPU hours, Understanding the mechanism of Lower critical solution temperature (LCST) behavior of polymers in ionic liquids; towards rational design of stimuli responsive ion gels, 2012, PI.

18. Center for Nanoscale Materials (CNM) computational research allocation, 600,000 CPU hours, Molecular dynamics simulation of PNIPAM-coated gold nanoparticles, 2012, PI. 19. Center for Nanoscale Materials (CNM) computational research allocation, 50,000 CPU hours, Ionic Transport in Nanostuctured Hydrogels and Composites, 2012, PI.

20. Center for Nanoscale Materials (CNM) computational research allocation, 350,000 CPU hours, Atomistic simulations to understand the effect of Water/Methanol Solvent Mixtures on the Conformational transitions through the Lower Critical Solution Temperature of poly(N-isopropylacrylamide), 2011, PI. 21. Center for Nanoscale Materials (CNM) computational research allocation, 320,000 CPU hours, Structural and dynamic properties of thermo-sensitive polymer brushes: Molecular Dynamics study, 2011, PI.

22. Center for Nanoscale Materials (CNM) computational research allocation, 590,000 CPU hours, Molecular Dynamics Simulations of Thermo-sensitive Polymers, 2011, PI.

AWARDS AND FUNDS • Brian Kelly Award for a paper entitled ‘Structural evolution of carbon sphere electrodes for lithium-battery applications’ at 2013 World Carbon Conference, Ria, Brazil.

• Recipient of Science Foundation of Ireland (SFI) fellowship (2006-2009).

• UCD Seed funding (2008), a competitive internal funding at University College Dublin, which provides support to challenging projects that lead to new knowledge and capabilities.

• Best thesis award- M.Sc. Polymer Science, University of Pune, India, 2004.

INVITED TALKS 1. Multi-Scale Modeling of PNIPAM and its architectures. College of Textiles, North Carolina State University, Raleigh, USA (August 2014)

2. Molecular Dynamics of PNIPAM Agglomerates and Composite Architectures. A DOE Technical Program Review entitled “Large Scale Production Computing and Storage Requirements for Basic Energy Sciences: Target 2017” by Department of Energy's Office of Basic Energy Sciences (BES), the Office of Advanced Scientific Computing Research (ASCR), Gaithersburg, DC (October 2013)

3. Molecular Dynamics Simulation Studies of Carbon-Based Materials. CNM-APS User Meeting, Center for Nanoscale Materials, Argonne National Laboratory, Argonne, USA (May 2013)

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4. Molecular Dynamics Simulation Studies of Poly(N-isopropylacrylamide). Materials Science and Engineering, North Carolina State University, Raleigh, USA (May 2013)

5. Molecular Dynamics Simulation Studies of Thermo-Sensitive Polymers. Department of Mechanical Engineering, Northwestern University, Chicago, USA (April 2013) 6. Computational Study of Structural and Dynamical Properties of Thermo-sensitive Polymers. Research and Development Unit, Crompton Greaves Ltd., Mumbai, India (May 2010) 7. Molecular Simulation Studies of Transport in Temperature-Sensitive Hydrogels. Department of Chemical Engineering, Indian Institute of Technology-Bombay, Mumbai, India (Jan 2010) 8. Experimental and Computational Study of Polymers for Controlled Drug Delivery. School of Medicine, Royal College of Surgeons in Ireland, Dublin, Ireland (Nov 2009)

CONFERENCE PRESENTATIONS [* As a presenting author] 1. Atomistic Insights into the Interaction of Copper Oxide Surfaces with Chloride Ions in Aqueous Media. The Electrochemical Society 2015, Chicago, USA. (Oral) 2. Meso-scale Modeling of Self-assembly of Polymer-Grafted Nanoparticles. APS March Meeting, 2015, San Antonio, USA. (Oral) 3. Multi-million-atom molecular dynamics simulations of polymer nanoparticle composites using explicit solvent treatment.* APS March Meeting 2014, Denver, USA. (Oral)

4. Controlling solubility of pNIPAM in aqueous solutions using hydrophobic and photoresponsive molecular units. American Physical Society’s (APS) March Meeting 2014, Denver, USA. (Oral)

5. Meso-scale simulations of poly(N-isopropylacrylamide) grafted architectures.* Materials Research Society’s (MRS) 2013 fall meeting, Boston, USA. (Oral) 6. Effect of methanol/water mixtures on the lower critical solution temperature of poly(N-isopropylacrylamide).* Materials Research Society’s (MRS) 2013 fall meeting, Boston, USA. (Oral)

7. All-Atom molecular dynamics simulations of poly(N-isopropylacrylamide) grafted architectures.* American Institute of Chemical Engineers 2013 Annual Meeting (AIChE) 2013 annual meeting, San Francisco, USA. (Oral)

8. Coil-to-globule transition in poly(N-isopropylacrylamide) evidenced by vibrational spectra.* ACS 2012 spring meeting, San Diego, USA. (Oral)

9. Atomistic Simulation Studies on Oxidation of Metal Nanoparticles. The Electrochemical Society 2012, Honolulu, USA. (Oral) 10. Effect of heating rate on the hysteresis in coil-to-globule transition in single poly(N-isopropylacrylamide) chains solvated in water: A molecular dynamics study.* ACS 2012 spring meeting, San Diego, USA. (Oral)

11. Coil-to-globule transition in poly (N-isopropylacrylamide) evidenced by vibrational spectra.* ACS 2012 spring meeting, San Diego, USA. (Oral)

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12. Molecular dynamics simulation study on the effect of salt ions on the agglomeration dynamics in thermo-sensitive polymers. ACS 2012 spring meeting, San Diego, USA. (Oral)

13. Atomistic Simulations on the Dynamics of Chloride Ion Adsorption onto a MgO Substrate. The Electrochemical Society 2012, Seattle, USA. (Oral)

14. Agglomeration dynamics in thermo-sensitive polymers across the lower critical solution temperature: A molecular dynamics simulation study.* MRS 2011 fall meeting, Boston, USA. (Oral) 15. Studying the influence of structure on hydrogel behaviour: A molecular simulation study of poly(N-isopropyl acrylamide).* 100th conference of American Institute of Chemical Engineers (AIChE), 2008, Philadelphia, USA. (Oral)

16. Modelling The Drug Release In pH-Senitive Hydrogels Based On Maa-Co-Hema. American Institute of Chemical Engineers (AIChE) 2007 Annual Meeting, Salt Lake City, USA. (Oral)

17. Molecular Simulation of PNIPAM hydrogel crosslinked by Glyoxal bis (diallyl acetal): Observation of the lower critical solution temperature.* Conference on Computational Physics: CCP 2007, Brussels, Belgium. (Poster) 18. Molecular dynamics simulations of thermo sensitive hydrogels.* MACRO 2006, Pune, India. (Oral)

OTHER PUBLICATIONS 1. Ph. D. Thesis: Molecular Simulation Studies of Transport in Temperature-Sensitive Hydrogels

2. Master’s Thesis: Synthesis and Characterization of Photosensitive Polymers TEACHING EXPERIENCE Tutor of the chemistry laboratory (CHEM10030) Dublin, Ireland Department of Chemical and Bioprocess Engineering 01/2006 - 09/2009 University College Dublin (UCD)

Tutor at the workshop for Supercomputer Users Argonne, USA Center for Nanoscale Materials 10/2011, 10/2012, 10/2013 Argonne National laboratory (ANL) PROFESSIONAL EXPERIENCE Research Assistant, Pune, India Department of Polymer Science and Engineering, 09/2004 - 12/2005 National Chemical Laboratory

NATIONAL AND INTERNATIONAL SERVICE ACTIVITIES Reviewer for Funding Agencies: ACS Petroleum Research Funds, Panelist at various review meeting organized by DOE’s Office of Basic Energy Science Reviewer for Journals: Industrial & Engineering Chemistry Research, Nano, Proceedings of the 2011 MRS Fall Meeting