Publications

Selected Publications

  1. Priya, P., Yan, X. and Chaudhuri, S., Study of intermetallics for corrosion and creep resistant microstructure in Mg-RE and Mg-Al-RE alloys through a data-centric high-throughput DFT framework. Computational Materials Science, 2020 175, p.109541.
  2. Samaei, A., & Chaudhuri, S. Understanding the Dynamics Growth Environment for Silicon Dioxide in Atmospheric Pressure Plasma Using Multiphysics Modeling Approach. Surfaces and Interfaces, 2020,
  3. Priya, Pikee, Brian Mercer, Shenyan Huang, Mohamed Aboukhatwa, Lang Yuan, and Santanu Chaudhuri. “Towards prediction of microstructure during laser-based additive manufacturing process of Co-Cr-Mo powder beds.” Materials & Design 2020: 109117.
  4. Lee, K., Joshi, K., Chaudhuri, S. and Stewart, D.S., 2020. Mirrored continuum and molecular scale simulations of deflagration in a nano-slab of HMX. Combustion and Flame, 2020 215, pp.352-363.
  5. Zhang, Dansong, and Santanu Chaudhuri. “Solidification dynamics and microstructure evolution in nanocrystalline cobalt.” Computational Materials Science2019, 160, 222-232.
  6. Tschopp, Mark A., Kaushik Joshi, and Santanu Chaudhuri. Coupling Molecular Dynamics and Machine Learning for Predicting Aluminum Segregation to Magnesium Grain Boundaries. No. ARL-TR-8490. US Army Research Laboratory Adelphi United States, 2018.
  8. Joshi, K, and Chaudhuri, S. “Hot Spot Interaction with Hydroxyl-Terminated Polybutadiene Binder in Energetic Composites” J. Phys. Chem. C, 2018, 122(26), pp 14434–14446.
  9. Joshi, K. and Chaudhuri, S., Observation of deflagration wave in energetic materials using reactive molecular dynamics. 2017 Combustion and Flame, 184, pp.20-29.
  10. Sumer, A; and Chaudhuri, S. “A first-principles investigation of corrosion chemistry of Mg-Al alloys with some common impurities” CORROSION 73(5) 2017 596-604.
  11. Du, W and Chaudhuri, S. “A Multiphysics Model for Charged Liquid Droplet Breakup in Electric Fields” International Journal of Multiphase Flow, 2017, 46–56.
  12. Daza, E.A., Misra, S.K., Scott, J., Tripathi, I., Promisel, C., Sharma, B.K., Topczewski, J., Chaudhuri, S. & Pan, D. Multi-Shell Nano-Carbo-Scavengers for Petroleum Spill Remediation. Nature Scientific Reports 2017, 7, 41880.
  13. Lee, K., Joshi, K., Chaudhuri, S., & Stewart, D. S. . Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX. The Journal of Chemical Physics, 2016 144(18), 184111.
  14. Joshi, Kaushik L., Martin Losada, and Santanu Chaudhuri. “Intermolecular Energy Transfer Dynamics at a Hot Spot Interface in RDX Crystals.” The Journal of Physical Chemistry A 2016 120 (4), pp 477–489
  15. Hui Fang, et al. “Ultrathin, transferred layers of thermally grown silicon dioxide as biofluid barriers for biointegrated flexible electronic systems” Proceedings of the National Academy of Sciences Oct 2016, 113 (42) 11682-11687
  16. Joshi, Kaushik L., and Santanu Chaudhuri. “Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots.”Physical Chemistry Chemical Physics 2015 18790-18801.
  17. Yue Wang, Jaime A. Torres, Adam Z. Stieg, Shan Jiang, Michael T. Yeung, Yves Rubin, Santanu Chaudhuri, Xiangfeng Duan, and Richard B. Kaner “Graphene-Assisted Solution Growth of Vertically Oriented Organic Semiconducting Single Crystals” ACS Nano 2015, 9(10), pp 9486–9496
  18. Sumer, Aslihan and Chaudhuri, Santanu “Opening gates to oxygen reduction reactions on Cu(111) surface” Chem. Phys. 2015 142, 124703 2015
  19. Averkiev, Boris B., Zbigniew A. Dreger, and Santanu Chaudhuri. “Density Functional Theory Calculations of Pressure Effects on the Structure and Vibrations of 1, 1-Diamino-2, 2-dinitroethene (FOX-7).”J Phys Chem A 2014 118, no. 43
  20. Pantoya, M; Farley C; Losada, M.; and Chaudhuri, S; “Linking Molecular Level Chemistry to Macroscopic Combustion Behavior for Nano-Energetic Materials with Halogen Containing Oxides” J Chem Phys 2013 139 074701
  21. Sumer, A., Losada, M., & Chaudhuri, S. (2014). Nanoscale Electrochemical Processes on Cu (111) Surface Using Periodic DFT and Quantum/Classical Simulations. ECS Transactions, 58(20), 1-7.
  22. Chaudhuri, S. “Changing the Landscape of Environmental and Energy Research through Novel Nanoscale Materials” Invited Review Material Matters 2012 Vol 7 No 4
  23. Markevicius; S. Chaudhuri; C. Bajracharya; R. Rastogi; J. Xiao; C. Burnett; T.Q. Chastek; “Polyoligomeric silsesquioxane (POSS)-hydrogenated polybutadiene polyurethane coatings for corrosion inhibition of AA2024” Progress in Organic Coatings 2012 75(4): 3319-327
  24. Xiao, J.; Chaudhuri, S.; “Design of Anti-Icing Coatings using Supercooled Droplets as Nano-to-microscale Probes” Langmuir 2012, 28, 4434−4446
  25. Chopra, IS; Chaudhuri, Santanu; Veyan, JF; Chabal, Y.; “Turning Aluminum into a Noble-metal like Catalyst for Low Temperature Molecular Hydrogen Activation” 2011, Nature Materials 10, 884-889
  26. Xiao, J; Chaudhuri, S; “Predictive modeling of localized corrosion: An application to aluminum alloys”; Electrochim Acta, 2011, 56(16): 5630-5641.
  27. Kwak H and Chaudhuri S.; “Cationic doping of MgO surfaces to build corrosion protection in Mg alloys.” Journal of Alloys and Compounds 2011, 509(32): 8189-8198.
  28. Chopra, IS; Chaudhuri, S.; Veyan, JF; Graetz, J.; Chabal, Y.; “Effect of Titanium doping of Al(111) surfaces on alane formation, mobility and desorption” Phys. Chem. C 2011, 115, 16701–16710
  29. Kwak, H.; Chaudhuri, S.; “Role of vacancy and metal doping on combustive oxidation of Zr/ZrO2 core-shell particles” Surface Science , 2010, 604, 2116–2128.
  30. Losada, M; Chaudhuri, S; “Finite size effects on aluminum/Teflon reaction channels under combustive environment: A Rice–Ramsperger–Kassel–Marcus and transition state theory study of fluorination”; Chem. Phys. 2010, 133, 134305.
  31. Losada, M.; Mackie, K.; Osborne, J., Chaudhuri, S.; Understanding Nanoscale Wetting using dynamic local contact angle (DLCA) method; Advanced Materials Research 2010, 138, 107
  32. Ojwang, J. G. O.; Chaudhuri, S.; van Duin, A.; Chabal, Y. J.; Veyan, J.-F.; Van Santen, R.; jan Kramer, G.; Goddard, W. A. Simulation of Alane growth on Al(111) surface. ; Journal of Chemical Physics 2010, 132, 084509
  33. Losada, M. and Chaudhuri, S.; A Theoretical Study of Elementary Steps in the Reactions between Aluminum and Teflon Fragments under Combustive Environments” J Phys Chem. A, 2009, 113, (20), 5933-5941.
  34. Graetz, J.; Chaudhuri, S.; Salguero, T. T. Vajo J. J.; Meyer, M. S.; Pinkerton, F.; Local bonding and atomic environments in Ni-catalyzed complex hydrides, Nanotechnology, 2009, 20, (20), 204007.
  35. Chaudhuri, S.; Rangan, S.; Veyan, J. F.; Muckerman, J. T.; Chabal, Y. J., Formation and bonding of alane clusters on Al(111) surfaces studied by infrared absorption spectroscopy and theoretical modeling J Am Chem Soc 2008, 130, (32), 10576-10587.
  36. Graetz, J.; Chaudhuri, S.; Wegrzyn, J.; Celebi, Y.; Johnson, J. R.; Zhou, W.; Reilly, J. J., Direct and reversible synthesis of AIH(3)-triethylenediamine from Al and H-2 J Phys Chem C 2007, 111, (51), 19148-19152.
  37. Chaudhuri, S.; Muckerman, J. T., Catalytic activity of Ti-doped NaH nanoclusters towards hydrogenation of terminal alkenes Mol Simulat 2007, 33, (11), 919-924.
  38. Graetz, J.; Chaudhuri, S.; Lee, Y.; Vogt, T.; Muckerman, J. T.; Reilly, J. J., Pressure-induced structural and electronic changes in alpha-AlH3 Phys Rev B 2006, 74, (21), 214114.
  39. Chaudhuri, S.; Graetz, J.; Ignatov, A.; Reilly, J. J.; Muckerman, J. T., Understanding the role of Ti in reversible hydrogen storage as sodium alanate: A combined experimental and density functional theoretical approach J Am Chem Soc 2006, 128, (35), 11404-11415.
  40. Chaudhuri, S.; Chupas, P.; Morgan, B. J.; Madden, P. A.; Grey, C. P., An atomistic MD simulation and pair-distribution-function study of disorder and reactivity of alpha-AlF3 nanoparticles Phys Chem Chem Phys 2006, 8, (43), 5045-5055.
  41. Allen, P. B.; Chen, Y. R.; Chaudhuri, S.; Grey, C. P., Octahedral tilt instability of ReO3-type crystals Phys Rev B 2006, 73, (17), 172102.
  42. Martin, C. D.; Chaudhuri, S.; Grey, C. P.; Parise, J. B., Effect of A-site cation radius on ordering of BX6 octahedra in (K,Na)MgF3 perovskite Am Mineral 2005, 90, (10), 1522-1533.
  43. Kotecha, M.; Chaudhuri, S.; Grey, C. P.; Frydman, L., Dynamic effects in MAS and MQMAS NMR spectra of half-integer quadrupolar nuclei: Calculations and an application to the double perovskite cryolite J Am Chem Soc 2005, 127, (47), 16701-16712.
  44. Chaudhuri, S.; Muckerman, J. T., First-principles study of Ti-catalyzed hydrogen chemisorption on an Al surface: A critical first step for reversible hydrogen storage in NaAlH4 J Phys Chem B 2005, 109 (15), 6952-6957.
  45. Chupas, P. J.; Chaudhuri, S.; Hanson, J. C.; Qiu, X. Y.; Lee, P. L.; Shastri, S. D.; Billinge, S. J. L.; Grey, C. P., Probing local and long-range structure simultaneously: An in situ study of the high-temperature phase transition of alpha-AlF3 J Am Chem Soc 2004, 126, (15), 4756-4757.
  46. Chaudhuri, S.; Chupas, P. J.; Wilson, M.; Madden, P.; Grey, C. P., Study of the nature and mechanism of the rhombohedral-to-cubic phase transition in alpha-AlF3 with molecular dynamics simulations J Phys Chem B 2004, 108, (11), 3437-3445.
  47. Chaudhuri, S.; Wang, F.; Grey, C. P., Resolving the different dynamics of the fluorine sublattices in the anionic conductor BaSnF4 by using high-resolution MAS NMR techniques J Am Chem Soc 2002, 124, (39), 11746-11757.
  48. Bandyopadhya, MK; Chaudhuri, S.; De, U.; Electrical conductivity, thermo-electric-power and structure of differently heat treated CdO; of Phys. And Chem. Of Solids 2000, 61, 1995.
  49. De, U; Sanyal, D.; Chaudhuri, S.; Nambissan, PMG; Wolf, Th. And Wuehl, H.; Positron probing of electron momentum re-distribution due to superconducting transition in single crystalline and granular high Tc samples”; Rev. B 2000 62, 14519.
  50. Electron momentum re-distribution due to superconducting transition in Bi-2212 and (Bi,Pb)-2223 oxides. De, PMG Nambishan, S. Chaudhuri et al. Physica B 1997 230, 856.
  51. De, U; Chaudhuri, S.; Sanyal, S; Alpha irradiated YNi2B2C studied from positron annihilation measurements; Journal of Low Temperature Physics 1996, 105(5/6), 1665.
  52. Chaudhuri, S.; De, U.; Sanyal, D.; Srivastava, S.; Different phases of differently heat-treated CdO from x-ray and TEM studies; Indian Journal of Physics A 71A(3), 1996, 273-78.

Peer-reviewed Proceedings

  1. Losada, M., & Chaudhuri, S. Transport in aluminized RDX under shock compression explored using molecular dynamics simulations. 2014 Journal of Physics: Conference Series (Vol. 500, No. 16, p. 162002). IOP Publishing.
  2. Kwak, H.; Xiao, J.; Chaudhuri, S.; Atoms-to-Grains Corrosion Modeling for Magnesium Alloys Magnesium Technology 2012, TMS 2012 Orlando Fl, Wiley 2012, 5-9
  3. Xiao J, Mackie K, Osborne J, Seebergh J and Chaudhuri S.; In-Silico Environment for Designing Anti-icing Surfaces. SAE 2011 International Conference on Aircraft and Engine Icing and Ground Deicing. Chicago, IL; 2011, 10.4271/2011-38-0001.
  4. Xiao, J.; Kwak, H.; Chaudhuri, S. Understanding the Role of Intermetallic Particles in Localized Corrosion: A Multiscale Modeling Approach Proceedings of Materials Science and Technology (MS&T) 2011, Columbus, OH; 2011, Localized Corrosion; p1374-1385.
  5. Kwak, H.; Xiao, J.;Chaudhuri, S. First-Principles-Based Analysis on the Role of Rare-earth Doping on Mg Alloy Corrosion Proceedings of Materials Science and Technology (MS&T) 2011, Columbus, OH; 2011 Localized Corrosion; p1386-1396
  6. Xiao, J.; Kwak, H.; Chastek, T.; Chaudhuri, S.; Simulations Guided Design of Anti-Corrosion Coatings by Selective Targeting of Intermetallic Particles Proceedings of Materials Science and Technology (MS&T) 2011, Columbus, OH; 2011 Metallic and Non-Metallic Coatings ; p1173-1182
  7. Losada M., Chaudhuri, S.; Aluminum-Teflon Reactions under Extreme Conditions: A Multiscale Approach; Int. Detonation Symposium, CDA, Session: Chemistry under Extreme Conditions, 2010, #86866, 851-858.
  8. Xiao, J.; Chaudhuri, S.; First-Principles Linked Multiscale Modeling of Corrosion in Light-Weight Alloys Proceedings of Materials Science and Technology 2010 – Corrosion Control and Sustainability, 2010, 533-545
  9. Ignatov, A. Yu. Graetz, J.,  Chaudhuri, S. Salguero, T. T. Vajo, J. J. Meyer, M. S. Pinkerton, F. E. and Tyson, T. A.; Spatial Configurations of Ti- and Ni- Species Catalyzing Complex Metal Hydrides: X-Ray Absorption Studies and First-Principles DFT and MD Calculations; AIP Conference Proceedings, February 2, 2007, Volume 882, pp. 642-644.

Articles under Preparation/Review

  1. Sumer, A. and Chaudhuri, S. “Role of Alloying Elements in Mg-alloys in Determining the Vulnerability to Galvanic Corrosion and Pitting” to be submitted to Chem Phys Lett
  2. Sumer, A. and Chaudhuri, S. “Oxygen Reduction Reaction on Copper Electrode Surface: A first-principles based mechanistic model for reactions under cathodic conditions” to be submitted to Corrosion Science
  3. Tekarli, S. Chaudhuri, S.; “A Hybrid DFT-D and ONIOM Calculation of Shifts of Raman Spectrum of Alpha and Gamma-RDX under Hydrostatic Compression” To be submitted to J Phys. Chem. C
  4. Tekarli, S. Chaudhuri, S.; “Periodic MP2:DFT-D study of chemical decomposition in Gamma-RDX under Hydrostatic Compression” To be submitted to J Phys. Chem. C
  5. Xiao, J.; Chaudhuri, S. “Role of theta- and S-phase particles in Al Corrosion using first-principles guided 3D-ALE Methods” to be submitted to Corrosion Science
  6. Lee, K. Joshi, K. Stewart, S. Chaudhuri, S. “Mirrored continuum and atomistic simulation of RDX ignition” Under preparation for J Chem Phys
  7. Du, Wenbo and Chaudhuri, S. “Multiphysics model for atomization of liquid jets in electric fields” to be submitted to Heat and Mass Transfer