* as a corresponding author

Publications from Deshmukh Group:

45. Development of an Accurate Coarse-Grained Model of Poly(acrylic acid) in Explicit Solvents

Yaxin An, Samrendra Singh, Karteek K. Bejagam, and Sanket A. Deshmukh*

Macromolecules, 2019, 52 (13), 4875-4887.

44. Machine-Learning Based Stacked Ensemble Model for Accurate Analysis of Molecular Dynamics Simulations

Samrendra Singh, Karteek K. Bejagam, Yaxin An, and Sanket A. Deshmukh*

Journal of Physical Chemistry A, 2019, 123 (24), 5190–5198.

43. Development of non-bonded interaction parameters between hexagonal boron-nitride and water

Preeya Achari, Karteek K. Bejagam, Samrendra Singh, and Sanket A. Deshmukh*

Computational Materials Science, 2019, 161, 339 - 345.

42. Development of Transferable Nonbonded Interactions between Coarse-Grained Hydrocarbon and Water Models

Yaxin An, Karteek K. Bejagam, and Sanket A. Deshmukh*

Journal of Physical Chemistry B, 2019, 123 (4), 909-921.

41. Machine-Learning Enabled New Insights into the Coil-to-Globule Transition of Thermosensitive Polymers Using a Coarse-Grained Model

Karteek K. Bejagam, Yaxin An, Samrendra Singh, and Sanket A. Deshmukh*

Journal of Physical Chemistry Letters, 2018,9 (22), 6480-6488.

40. Machine-Learned Coarse-Grained Models

Karteek K. Bejagam, Samrendra Singh, Yaxin An, and Sanket A. Deshmukh*

Journal of Physical Chemistry Letters, Just accepted, DOI: 10.1021/acs.jpclett.8b01416

39. Development of New Transferable Coarse-Grained Models of Hydrocarbons

Yaxin An, Karteek K. Bejagam, and Sanket A. Deshmukh*

Journal of Physical Chemistry B, 2018, 122 (28), 7143–7153.

38. Nanoparticle activated and directed assembly of graphene into a nanoscroll

Karteek K. Bejagam, Samrendra Singh, and Sanket A. Deshmukh*

Carbon, 2018, 134, 43-52.

37. PSO Assisted Development of New Transferable Coarse-Grained Water Models

Karteek K. Bejagam, Samrendra Singh, Yaxin An, Carter Berry, and Sanket A. Deshmukh*

Journal of Physical Chemistry B, 2018, 122 (6), 1958–1971.

36. Development of Non‐bonded Interaction Parameters between Graphene and Water using Particle Swarm Optimization

Karteek K. Bejagam, Samrendra Singh, and Sanket A. Deshmukh*

Journal of Computational Chemisty, 2018, 39 (12), 721-734.

Publications from PhD and Post-doctoral Contribution:

35. Crystallization Kinetics in AlxCrCoFeNi (0 ≤ x ≤ 40) High-Entropy Alloys

Aayush Sharma, Sanket A. Deshmukh*, Peter K. Liaw, and Ganesh Balasubramanian.

Scripta Materialia, 2017, 141, 54-57.

34. Controlling the Aqueous Solubility of PNIPAM with Hydrophobic Molecular Units

Rahul Singh, Sanket A. Deshmukh*, Ganesh Kamath, Subramanian Sanakaranarayanan, and Ganesh Balasubramanian.

Computational Materials Science, 2017, 126, 191-203.

33. 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.

Nature Communications, 2016, 7, 12367.

32. Cavitation and radicals drive the sonochemical synthesis of functional polymer spheres.

Badri Narayanan, Sanket A Deshmukh, Lok Kumar Shrestha, Katsuhiko Ariga, Vilas G Pol, Subramanian KRS Sankaranarayanan.

Applied Physics Letters, 2016, 109, 041901.

31. In Situ 3D Imaging of Catalysis Induced Strain in Gold Nanoparticles.

Andrew Ulvestad, Kiran Sasikumar, Jong Woo Kim, Ross Harder, Evan Maxey, Jesse N Clark, Badri Narayanan, Sanket A Deshmukh, Nicola Ferrier, Paul Mulvaney, Subramanian KRS Sankaranarayanan, Oleg G Shpyrko.

The Journal of Physical Chemistry Letters, 2016, 7 (15), pp 3008–3013.

 

30. 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.

Carbon, 2016, 96, 647.

 

29. 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.

Nature Communications, 2016, 7, 12099.

 

28.  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 Materials,  2015, 14, 912.

(Commentaries and Press Reports: Argonne news, Nanowerk, Bioportfolio, phys.org, Orthospine news, meelieu.com, Observer Chronicle, Myinforms.com, Technology.org)

 

27. Macroscale Superlubricity Enabled by Graphene Nanoscroll Formation

Diana Berman, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan, Ali Erdemir, and Anirudha Sumant.

Science, 2015, 348 (6239), 1118 [Joint first author]

 

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, 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)

  

26. 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.

Electrochimica Acta, 2015, 179, 386.

 

25. 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.

Advanced Functional Materials, 2015, 24 (42), 6640. (Journal Frontipiece Cover)

 

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

 

24. 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 Scientific Reports, 2015, 5, 8146.

 

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

 

23. 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.

 

(Featured in: Spotlights on our sister journals: Angew. Chem. Int. Ed. 27/2014, 2014, 126, 27, 6968.)

 

22. Kinetic Pathways to Control Hydrogen Evolution and Nanocarbon Allotrope Formation via Thermal Decomposition of Polyethylene

Sanket A. Deshmukh, Ganesh Kamath, Vilas G. Pol, and Subramanian K.R.S. Sankaranarayanan.

J. Phy. Chem. C, 2014, 118 (18), 9706. (Journal Cover: May 8, 2014: Vol. 118, Iss. 18)

 

21. 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. (Journal Cover: April 2014, Vol. 70)

 

20. 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.

 

19. 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. (Journal Cover: DOI: 10.1039/C4SM90067G)

 

18. 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. (Journal Cover: DOI: 10.1039/C4SM90020K)

 

17. 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.

 

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

 

16. 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.: Condens. Matter, 2013, 25, 305003.

 

15. 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.

 

14. 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.

 

13.  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.

 

12. 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.

 

11. 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.

 

10. 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.

 

(Commentaries and Press Reports: NERSC news, ALCF news, Office of Sciences)

 

9. 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.

 

8. 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.

 

7. 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.

 

6. 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.

 

5. Synthesis and characterization of copolyarylates using tin octoate 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.

 

4. 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.

 

LIST OF PEER-REVIEWED CONFERENCE PROCEEDINGS

3. 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

 

2.   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

 

1. 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

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Copyright © 2016, Deshmukh group, Goodwin Hall, 635 Prices Fork Road, Blacksburg, VA 24061