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Publications

Selected Publications

2020-2022

  • Elahi, A., Bidault, X. and Chaudhuri, S. "Temperature-Transferable Coarse-Grained Model for Poly (propylene oxide) to Study Thermo-Responsive Behavior of Triblock Copolymers." J. Phys. Chem. B 2022, 126, 1, 292–307. https://doi.org/10.1021/acs.jpcb.1c06318
  • Cabana, Jordi, Thomas Alaan, George W. Crabtree, Marta C. Hatzell, Karthish Manthiram, Daniel A. Steingart, Iryna Zenyuk et al. "NGenE 2021: Electrochemistry Is Everywhere." (2021): 368-374 https://doi.org/10.1021/acsenergylett.1c02608
  • Brahmbhatt, J., Bidault, X. and Chaudhuri, S. Quantifying surface free energy of molecular crystal β-HMX using non-equilibrium molecular dynamics methods. Journal of Applied Physics, 2021, 130(13), p.135105. https://doi.org/10.1063/5.0049038
  • Patel, D.; Bonova, L.; Jeckell, Z.; Barlaz, D. E.; Chaudhuri, S.; Krogstad, D. V; Ruzic, D. N. Deposition of Zirconium Oxide Using Atmospheric Pressure Plasma Enhanced Chemical Vapor Deposition with Various Precursors. Thin Solid Films 2021, 733, 138815. https://doi.org/https://doi.org/10.1016/j.tsf.2021.138815
  • Samaei, A. & Chaudhuri, S. Mechanical performance of zirconia-silica bilayer coating on aluminum alloys with varying porosities: Deep learning and microstructure-based FEM. Materials & Design 2021 207, 109860. https://doi.org/10.1016/j.matdes.2021.109860
  • Bidault, X.; Chaudhuri, S. Improved Predictions of Thermomechanical Properties of Molecular Crystals from Energy and Dispersion Corrected DFT. J. Chem. Phys. 2021, 154 (16), 164105. https://doi.org/10.1063/5.0041511
  • Duong, T. C.; Paulson, N. H.; Stan, M.; Chaudhuri, S. An Efficient Approximation of the Supercell Approach to the Calculation of the Full Phonon Spectrum. Calphad  2021, 72, 102215. https://doi.org/10.1016/j.calphad.2020.102215
  • Gabriel, J. J.; Paulson, N. H.; Duong, T. C.; Tavazza, F.; Becker, C. A.; Chaudhuri, S.; Stan, M. Uncertainty Quantification in Atomistic Modeling of Metals and Its Effect on Mesoscale and Continuum Modeling: A Review. JOM  2020. https://doi.org/10.1007/s11837-020-04436-6.
  • Priya P, Mercer B, Huang S, Aboukhatwa M, Yuan L, Chaudhuri S. Towards prediction of microstructure during laser based additive manufacturing process of Co-Cr-Mo powder beds. Materials & Design. 2020; 196:109117. https://doi.org/10.1016/j.matdes.2020.109117
  • Samaei, A.; Chaudhuri, S. Understanding the Dynamic Growth Environment of Silicon Dioxide in Atmospheric Pressure Plasma Using Multiphysics Modeling. Surfaces and Interfaces 2020, 21. https://doi.org/10.1016/j.surfin.2020.100739.
  • Levental, M., Chard, R., Libera, J.A., Chard, K., Koripelly, A., Elias, J.R., Schwarting, M., Blaiszik, B., Stan, M., Chaudhuri, S. and Foster, I., Towards Online Steering of Flame Spray Pyrolysis Nanoparticle Synthesis. In 2020 IEEE/ACM 2nd Annual Workshop on Extreme-scale Experiment-in-the-Loop Computing (XLOOP) 2020 pp. 35-40. https://doi.org/10.1109/XLOOP51963.2020.00011
  • Samaei A, Chaudhuri S. Multiphysics modeling of metal surface cleaning using atmospheric pressure plasma. Journal of Applied Physics. 2020;128(5):054903. https://doi.org/10.1063/5.0011769
  • Stevens, R.; Taylor, V.; Nichols, J.; Maccabe, A. B.; Yelick, K.; Brown, D. AI for Science; Argonne, IL (United States), 2020. https://doi.org/10.2172/1604756.
  • R. Elias, R. Chard, J. A. Libera, I. Foster and S. Chaudhuri, "The Manufacturing Data and Machine Learning Platform: Enabling Real-time Monitoring and Control of Scientific Experiments via IoT," 2020 IEEE 6th World Forum on Internet of Things (WF-IoT), New Orleans, LA, USA, 2020, pp. 1-2, https://doi.org/10.1109/WF-IoT48130.2020.9221078 .
  • Priya, P.; Yan, X.; 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. Comput. Mater. Sci. 2020, 175, 109541. https://doi.org/10.1016/j.commatsci.2020.109541.
  • Lee, K.; Joshi, K.; Chaudhuri, S.; Scott Stewart, D. Mirrored Continuum and Molecular Scale Simulations of Deflagration in a Nano-Slab of HMX. Combust. Flame 2020, 215, 352–363. https://doi.org/10.1016/j.combustflame.2020.01.043
  • Yan, X.; Samei, A.; Mercer, B.; Priya, P.; Chaudhuri, S. Corrosion-Resistance Microstructure Design Using Mesoscale Modeling Environment for Additive Manufacturing for Co-Cr Alloys. Microsc. Microanal.  2019, 25 (S2), 2580–2581. https://doi.org/10.1017/S1431927619013631.
  • Bidault, X.; Chaudhuri, S. A Flexible-Molecule Force Field to Model and Study Hexanitrohexaazaisowurtzitane (CL-20) – Polymorphism under Extreme Conditions. RSC Adv.  2019, 9 (68), 39649–39661. https://doi.org/10.1039/C9RA07645J.
  • Zhang, D.; Chaudhuri, S. Solidification Dynamics and Microstructure Evolution in Nanocrystalline Cobalt. Comput. Mater. Sci. 2019, 160, 222–232. https://doi.org/10.1016/j.commatsci.2018.10.008.
  • Joshi, K.; Chaudhuri, S. Hot Spot Interaction with Hydroxyl-Terminated Polybutadiene Binder in Energetic Composites. J. Phys. Chem. C 2018, 122 (26), 14434–14446. https://doi.org/10.1021/acs.jpcc.7b11155.
  • Daza, E. A.; Misra, S. K.; Scott, J.; Tripathi, I.; Promisel, C.; Sharma, B. K.; Topczewski, J.; Chaudhuri, S.; Pan, D. Multi-Shell Nano-CarboScavengers for Petroleum Spill Remediation. Nature Sci. Rep. 2017, 7 (1), 41880. https://doi.org/10.1038/srep41880.
  • Bhutani, A.; Schiller, J. A.; Zuo, J. L.; Eckstein, J. N.; Greene, L. H.; Chaudhuri, S.; Shoemaker, D. P. Combined Computational and in Situ Experimental Search for Phases in an Open Ternary System, Ba-Ru-S. Chem. Mater. 2017, 29 (14). https://doi.org/10.1021/acs.chemmater.7b00809.
  • Stewart, D. S.; Chaudhuri, S.; Joshi, K.; Lee, K. Mirrored Continuum and Molecular Scale Simulations of the Ignition of Gamma Phase RDX. In AIP Conference Proceedings; 2017; Vol. 1793. https://doi.org/10.1063/1.4971598.
  • Du, W.; Chaudhuri, S. A Multiphysics Model for Charged Liquid Droplet Breakup in Electric Fields. Int. J. Multiph. Flow 2017, 90, 46–56. https://doi.org/10.1016/j.ijmultiphaseflow.2016.11.009.
  • Joshi, K.; Chaudhuri, S. Extending Atomistic Scale Chemistry to Mesoscale Model of Condensed-Phase Deflagration. In AIP Conference Proceedings; 2017; Vol. 1793. https://doi.org/10.1063/1.4971483.
  • Joshi, K.; Chaudhuri, S. Observation of Deflagration Wave in Energetic Materials Using Reactive Molecular Dynamics. Combust. Flame 2017, 184, 20–29. https://doi.org/10.1016/j.combustflame.2017.05.009.
  • Sumer, A.; Chaudhuri, S. A First Principles Investigation of Corrosion Chemistry of Common Elemental Impurities in Mg-Al Alloys. Corrosion 2017, 73 (5). https://doi.org/10.5006/2392.
  • Fang, H.; Zhao, J.; Yu, K. J.; Song, E.; Farimani, A. B.; Chiang, C. H.; Jin, X.; Xue, Y.; Xu, D.; Du, W.; Seo, K. J.; Zhong, Y.; Yang, Z.; Won, S. M.; Fang, G.; Choi, S. W.; Chaudhuri, S.; Huang, Y.; Alam, M. A.; Viventi, J.; Aluru, N. R.; Rogers, J. A. Ultrathin, Transferred Layers of Thermally Grown Silicon Dioxide as Biofluid Barriers for Biointegrated Flexible Electronic Systems. Proc. Natl. Acad. Sci. U. S. A. 2016, 113 (42), 11682–11687. https://doi.org/10.1073/pnas.1605269113.
  • Lee, K.; Joshi, K.; Chaudhuri, S.; Stewart, D. S. Mirrored Continuum and Molecular Scale Simulations of the Ignition of High-Pressure Phases of RDX. J. Chem. Phys. 2016, 144 (18). https://doi.org/10.1063/1.4948548.
  • Joshi, K.; Losada, M.; Chaudhuri, S. Intermolecular Energy Transfer Dynamics at a Hot-Spot Interface in RDX Crystals. J. Phys. Chem. A 2016, 120 (4). https://doi.org/10.1021/acs.jpca.5b06359.
  • Joshi, K.; Chaudhuri, S. Empirical Force Field-Based Kinetic Monte Carlo Simulation of Precipitate Evolution and Growth in Al-Cu Alloys. Model. Simul. Mater. Sci. Eng. 2016, 24 (7). https://doi.org/10.1088/0965-0393/24/7/075012.
  • Wang, Y.; Torres, J. A.; Stieg, A. Z.; Jiang, S.; Yeung, M. T.; Rubin, Y.; Chaudhuri, S.; Duan, X.; Kaner, R. B. Graphene-Assisted Solution Growth of Vertically Oriented Organic Semiconducting Single Crystals. ACS Nano 2015, 9 (10), 9486–9496. https://doi.org/10.1021/acsnano.5b03465.
  • Sumer, A.; Chaudhuri, S. Opening Gates to Oxygen Reduction Reactions on Cu(111) Surface. J. Chem. Phys. 2015, 142 (12). https://doi.org/10.1063/1.4914901.
  • Joshi, K. L.; Chaudhuri, S. Reactive Simulation of the Chemistry behind the Condensed-Phase Ignition of RDX from Hot Spots. Phys. Chem. Chem. Phys. 2015, 17 (28). https://doi.org/10.1039/c5cp00950b.
  • Averkiev, B. B.; Dreger, Z. A.; Chaudhuri, S. 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 (43). https://doi.org/10.1021/jp508869n.
  • Kwak, H.; Xiao, J.; Chaudhuri, S. Atoms-to-Grains Corrosion Modeling for Magnesium Alloys; 2014; Vol. 9781118858. https://doi.org/10.1002/9781118859803.ch77.
  • Losada, M.; Chaudhuri, S. Transport in Aluminized RDX under Shock Compression Explored Using Molecular Dynamics Simulations. In Journal of Physics: Conference Series; 2014; Vol. 500. https://doi.org/10.1088/1742-6596/500/16/162002.
  • Farley, C. W.; Pantoya, M. L.; Losada, M.; Chaudhuri, S. Linking Molecular Level Chemistry to Macroscopic Combustion Behavior for Nano-Energetic Materials with Halogen Containing Oxides. J. Chem. Phys. 2013, 139 (7). https://doi.org/10.1063/1.4818167.
  • Sumer, A.; Losada, M.; Chaudhuri, S. Nanoscale Electrochemical Processes on Cu(111) Surface Using Periodic DFT and Quantum/Classical Simulations. In ECS Transactions; 2013; Vol. 58. https://doi.org/10.1149/05820.0001ecst.
  • Markevicius, G.; Chaudhuri, S.; Bajracharya, C.; Rastogi, R.; Xiao, J.; Burnett, C.; Chastek, T. Q. Polyoligomeric Silsesquioxane (POSS)-Hydrogenated Polybutadiene Polyurethane Coatings for Corrosion Inhibition of AA2024. Prog. Org. Coatings 2012, 75 (4), 319–327. https://doi.org/10.1016/j.porgcoat.2012.08.001.
  • Xiao, J.; Chaudhuri, S. Design of Anti-Icing Coatings Using Supercooled Droplets as Nano-to-Microscale Probes. Langmuir 2012, 28 (9), 4434–4446. https://doi.org/10.1021/la2034565.
  • Chopra, I. S.; Chaudhuri, S.; Veyan, J.-F.; Graetz, J.; Chabal, Y. J. Effect of Titanium Doping of Al(111) Surfaces on Alane Formation, Mobility, and Desorption. J. Phys. Chem. C 2011, 115 (33). https://doi.org/10.1021/jp203842r.
  • Chopra, I. S.; Chaudhuri, S.; Veyan, J.-F.; Graetz, J.; Chabal, Y. J. Erratum: Effect of Titanium Doping of Al(111) Surfaces on Alane Formation, Mobility, and Desorption (Journal of Physical Chemistry C (2011) 115 (16701-16710) (DOI: 10.1021/Jp203842r)). J. Phys. Chem. C 2011, 115 (47). https://doi.org/10.1021/jp210087d.
  • Xiao, J.; MacKie, K. E.; Osborne, J. H.; Seebergh, J.; Chaudhuri, S. In-Silico Environment for Designing Anti-Icing Surfaces. SAE Tech. Pap. 2011. https://doi.org/10.4271/2011-38-0001.
  • Chopra, I. S.; Chaudhuri, S.; Veyan, J. F.; Chabal, Y. J. Turning Aluminium into a Noble-Metal-like Catalystfor Low-Temperature Activation of Molecular hydrogen. Nat. Mater. 2011, 10 (11). https://doi.org/10.1038/nmat3123.
  • Xiao, J.; Chaudhuri, S. Predictive Modeling of Localized Corrosion: An Application to Aluminum Alloys. Electrochim. Acta 2011, 56 (16), 5630–5641. https://doi.org/10.1016/j.electacta.2011.04.019.
  • Kwak, H.; Chaudhuri, S. Cationic Doping of MgO Surfaces to Build Corrosion Protection in Mg Alloys. J. Alloys Compd. 2011, 509 (32). https://doi.org/10.1016/j.jallcom.2011.04.125.
  • Losada, M.; Mackie, K.; Osborne, J. H.; Chaudhuri, S. Understanding Nanoscale Wetting Using Dynamic Local Contact Angle Method. Adv. Mater. Res. 2010, 138, 107–116. https://doi.org/10.4028/www.scientific.net/AMR.138.107.
  • Ojwang, J. G. O.; Chaudhuri, S.; Van Duin, A. C. T.; Chabal, Y. J.; Veyan, J. F.; Van Santen, R.; Kramer, G. J.; Goddard, W. A. Multiscale Modeling of Interaction of Alane Clusters on Al(111) Surfaces: A Reactive Force Field and Infrared Absorption Spectroscopy Approach. J. Chem. Phys. 2010, 132 (8). https://doi.org/10.1063/1.3302813.
  • Losada, M.; Mackie, K.; Osborne, J. H.; Chaudhuri, S. Understanding Nanoscale Wetting Using Dynamic Local Contact Angle Method. In Advanced Materials Research; 2010; Vol. 138, pp 107–116. https://doi.org/10.4028/www.scientific.net/AMR.138.107.
  • Kwak, H.; Chaudhuri, S. Role of Vacancy and Metal Doping on Combustive Oxidation of Zr/ZrO 2 Core-Shell Particles. Surf. Sci. 2010, 604 (23–24). https://doi.org/10.1016/j.susc.2010.09.002.
  • 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. J. Chem. Phys. 2010, 133 (13). https://doi.org/10.1063/1.3480020.
  • Graetz, J.; Chaudhuri, S.; Salguero, T. T.; Vajo, J. J.; Meyer, M. S.; Pinkerton, F. E. Local Bonding and Atomic Environments in Ni-Catalyzed Complex Hydrides. Nanotechnology 2009, 20 (20). https://doi.org/10.1088/0957-4484/20/20/204007.
  • Losada, M.; Chaudhuri, S. Theoretical Study of Elementary Steps in the Reactions between Aluminum and Teflon Fragments under Combustive Environments. J. Phys. Chem. A 2009, 113 (20). https://doi.org/10.1021/jp810156j.
  • 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. https://doi.org/10.1021/ja800136k.
  • Ignatov, A. Y.; Graetz, J.; Chaudhuri, S.; Salguero, T. T.; Vajo, J. J.; Meyer, M. S.; Pinkerton, F. E.; 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. In AIP Conference Proceedings; 2007; Vol. 882. https://doi.org/10.1063/1.2644617.
  • Graetz, J.; Chaudhuri, S.; Wegrzyn, J.; Celebi, Y.; Johnson, J. R.; Zhou, W.; Reilly, J. J. Direct and Reversible Synthesis of AlH3-Triethylenediamine from Al and H2. J. Phys. Chem. C 2007, 111 (51). https://doi.org/10.1021/jp076804j.
  • Chaudhuri, S.; Muckerman, J. T. Catalytic Activity of Ti-Doped NaH Nanoclusters towards Hydrogenation of Terminal Alkenes. Mol. Simul. 2007, 33 (11). https://doi.org/10.1080/08927020701474422.
  • Graetz, J.; Chaudhuri, S.; Lee, Y.; Vogt, T.; Muckerman, J. T.; Reilly, J. J. Pressure-Induced Structural and Electronic Changes in α-Al H3. Phys. Rev. B - Condens. Matter Mater. Phys. 2006, 74 (21). https://doi.org/10.1103/PhysRevB.74.214114.
  • 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). https://doi.org/10.1021/ja060437s.
  • 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 α-AlF3 Nanoparticles. Phys. Chem. Chem. Phys. 2006, 8 (43). https://doi.org/10.1039/b604750e.
  • Allen, P. B.; Chen, Y.-R.; Chaudhuri, S.; Grey, C. P. Octahedral Tilt Instability of ReO3 -Type Crystals. Phys. Rev. B - Condens. Matter Mater. Phys. 2006, 73 (17). https://doi.org/10.1103/PhysRevB.73.172102.
  • 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). https://doi.org/10.2138/am.2005.1693.
  • 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). https://doi.org/10.1021/ja0549749.
  • 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 NaAlH 4. J. Phys. Chem. B 2005, 109 (15), 6952–6957. https://doi.org/10.1021/jp050558z.
  • Chupas, P. J.; Chaudhuri, S.; Hanson, J. C.; Qiu, X.; 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 α-AIF3. J. Am. Chem. Soc. 2004, 126 (15). https://doi.org/10.1021/ja031553n.
  • 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 α-AlF3 with Molecular Dynamics Simulations. J. Phys. Chem. B 2004, 108 (11).
  • 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. https://doi.org/10.1021/ja026155j.
  • Bandyopadhya, MK; Chaudhuri, S.; De, U.; Electrical conductivity, thermo-electric-power and structure of differently heat treated CdO; J. of Phys. And Chem. Of Solids 2000, 61, 1995.
  • 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.
  • De, U., Nambishan, Chaudhuri S., Electron momentum re-distribution due to superconducting transition in Bi-2212 and (Bi,Pb)-2223 oxides.. Physica B 1997 230, 856.
  • De, U; Chaudhuri, S.; Sanyal, S; Alpha irradiated YNi2B2C studied from positron annihilation measurements; Journal of Low Temperature Physics 1996, 105(5/6), 1665.
  • 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.