Bio

Amitesh is an internationally recognized computational physicist and a deputy group leader whose research focuses primarily on energetic materials and supporting polymeric components, and to a lesser extent on green solvents and clean environment. His work involves modeling materials properties and phenomena at multiple length-scales spanning the atomistic through the coarse-grained to the continuum, with recent emphasis on incorporating statistics, computer vision, and AI/ML methods. He has had strong impact on energetics research in leading National Labs and Academia.  

Research Interests

DGL: Multiscale Modeling

IP

7 ROIs/ 3 Patents (+ 1 under review)

 

Publications

Google Scholar Profile

Ph.D., Condensed Matter Physics, University of California at Berkeley

M.S., Physics, University of North Carolina, Chapel Hill

B.Sc., Physics (Summa Cum Laude), Presidency College (Univ. Calcutta), India

Publications

Google Scholar Profile

 

Book

Molecular Modeling Techniques in Material Sciences, J. R. Hill, L. Subramanian, and A. Maiti, CRC Press, Boca Raton, Florida (2005).

 

Selected Publications

Effect of thermal conditioning on the initiation threshold of secondary high explosives, A. Maiti, W. L. Shaw, S. M. Clarke, C. Fox, L. A. Ke, W. N. Cheung, M. A. Burton, G. D. Kosiba, C. D. Grant, R. H. Gee, Propell. Explos. Pyrot. 48, e202300253 (2024).

Bead-Spring simulation of Ionomer melts – studying the effects of chain-length and ion-fraction on equilibrium structure and extensional flow behavior, S. S. Mohottalalage, A. P. Saab, and A. Maiti, Polymers 15, 4560 (2023).

Investigating Structure and Dynamics of Unentangled Poly(dimethyl-co-diphenyl)siloxane via Molecular Dynamics Simulation, W. Xian, J. He, A. Maiti, A. P. Saab, Y. Li, Soft Matter 19, 4265 (2023).

United-atom and coarse-grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids, A. Khot, R. K. Lindsey, J. P. Lewicki, A. Maiti, N. Goldman, and M. P. Kroonblawd, Phys. Chem. Chem. Phys. 25, 9669 (2023).

Probing the Origin of Varying Oxidative Stability of Amine-based Adsorbents for Direct Air Capture, S. Li, M. R. Ceron, H. V. Eshelman, A. J. Varni, A. Maiti, S. Akhade, S. H. Pang, ChemSusChem 16(5), e2022019 (2023).

Effect of Diphenyl Content on Viscoelasticity of Poly(dimethyl-co-diphenyl)siloxane Melt and Network, W. Xian, C.-H. Liu, B. Kangarlou, S.-Y. Chang, L. Yang, C. Wu, Y. Cao, L. Sun, A. W. K. Ma, M.-P. Nieh, A. Maiti, A. P. Saab, Y. Li, ACS Applied Polymer Materials 5(3), 1915 (2023).

Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H₂ and O₂ Evolution, F. Aydin, M. F. C. Andrade, R. S. Stinson, A. Zagalskaya, D. S.-Koda, Z. Chen, S. Sharma, A. Maiti, D. V. Esposito, S. Ardo, T. A. Pham, and T. Ogitsu, ACS Appl. Mater. Interfaces 15(14), 17814 (2023).

A Multiscale Strategy for Predicting Radiation Chemistry in Polymers, M. P. Kroonblawd, A. Yoshimura, N. Goldman, A. Maiti, J. P. Lewicki, A. P. Saab, J. Chem. Theory Comput. 18, 5117 (2022).

Polymer degradation through chemical change: A quantum-based test of inferred reactions in irradiated polydimethylsiloxane, M. P. Kroonblawd, N. Goldman, A. Maiti, and J. P. Lewicki, Phys. Chem. Chem. Phys. 24, 8142 (2022).

Towards replacing physical testing of granular materials with a Topology-based Model, A. Venkat, A. G. Gyulassi, G. D. Kosiba, A. Maiti, H. Reinstein, R. H. Gee, P.-T. Bremer, V. Pascucci, IEEE T VIS COMPUT GR 28, 76 (2022).

Constitutive model of radiation aging effects in filled silicone elastomer under strain, A. Maiti, W. Small, M. Kroonblawd, J. Lewicki, N. Goldman, T. Wilson, A. Saab, J. Phys. Chem. B 125, 10047 (2021).

Time-temperature-superposition analysis of diverse datasets by the minimum-arclength method: long-term prediction with uncertainty margins, A. Maiti, Rheol. Acta 60, 155 (2021).

A quantum-based approach to predict primary radiation damage in polymeric networks, M. P. Kroonblawd, N. Goldman, A. Maiti, and J. P. Lewicki, J. Chem. Theory Comput. 17, 463 (2021).

Topological analysis of X-ray CT data for the recognition and trending of subtle changes in microstructure under material aging, A. Maiti, A. Venkat, G. D. Kosiba, W. L. Shaw, J. D. Sain, R. K. Lindsey, C. D. Grant, P. -T. Bremer, A. G. Gyulassi, V. Pascucci, and R. H. Gee, Comput. Mat. Sci. 182, 109782 (2020).

Structural Anomalies and Electronic Properties of an Ionic Liquid under Nanoscale Confinement, T. A. Pham, R. M. Coulthard, M. Zobel, A. Maiti, S. F. Buchsbaum, C. Loeb, P. G. Campbell, D. L. Plata, B. C. Wood, F. Fornasiero, and E. R. Meshot, J. Phys. Chem. Lett. 11, 6150 (2020).

Study of Physicochemical and Explosive Properties of a 2,4,6-Trinitrotoluene/Aniline Cocrystal Solvate, N. Fondren, T. Fondren, Y. J. Lee, A. Maiti, D. Unruh, L. Hope-Weeks, A. Cozzolino, and B. L. Weeks, Cryst. Growth Des. 20, 116 (2020)

Age-aware constitutive materials model for a 3D printed polymeric foam, A. Maiti, W. Small, J. P. Lewicki, S. C. Chinn, T. S. Wilson, and A. P. Saab, Sci. Rep. 9, 15923 (2019).

Second-order statistical bootstrap for the uncertainty quantification of time-temperature-superposition analysis, A. Maiti, Rheo. Acta 58, 261 (2019).

Long-term coarsening and function-time evolution of an initiator powder, A. Maiti, T. Y. Olson, T. Y. Han, and R. H. Gee, Propell. Explos. Pyrot. 42, 1352 (2017).

Printable enzyme-embedded materials for methane to methanol conversion, C. D. Blanchette, J. Knipe, J. K. Stolaroff, J. R. DeOtte, J. S. Oakdale, A. Maiti, J. M. Lenhardt, S. Sirajuddin, A. Rosenzweig, and S. E. Baker, Nature Communications 7, 11900 (2016). 

3D printed cellular solid outperforms traditional stochastic foam in long-term mechanical response, A. Maiti, W. Small, J. P. Lewicki, T. H. Weisgraber, E. B. Duoss, S. C. Chinn, M. A. Pearson, C. M. Spadaccini, R. S. Maxwell, and T. S. Wilson, Scientific Reports (Nature), 6, 24871 (2016).

In-situ monitoring of flow-permeable surface area of high explosive powder using small sample masses, A. Maiti, T. Y. Han, F. Zaka, and R. H. Gee, Propell. Explos. Pyrot. 40(3) 419-425 (2015).

SnO2 Nanoslab as NO2 sensor: Identification of the NO2 Sensing Mechanism on a SnO2 Surface, S. Maeng, S.-W. Kim, D. -H. Lee, S. Moon, K. Kichul, and A. Maiti, ACS Appl. Mater. Interfaces 6, 357 (2014).

Metal–Organic Frameworks (MOFs) as Safer, Structurally Reinforced Energetics, O. S. Bushuyev, G. R. Peterson, P. Brown, A. Maiti, R. H. Gee, B. L. Weeks, L. J. Hope-Weeks, Chem. Eur. 19, 1706 (2013).

New Materials for Methane capture from dilute and medium-concentration sources, J. Kim, A. Maiti, L-C. Lin, J. K. Stolaroff, B. Smit, and R. D. Aines, Nature Communications 4, 1694 (2013).

Water-clustering in hygroscopic Ionic Liquids – an implicit solvent analysis, A. Maiti, A. Kumar, and R. D. Rogers, Phys. Chem. Chem. Phys. 14, 5139 (2012).

Ionic Polymers as a New Structural Motif for High-Energy-Density Materials, O. S. Bushuyev, P. Brown, A. Maiti, R. H. Gee, G. R. Peterson, B. L. Weeks, and L. J. Hope-Weeks, JACS 134, 1422 (2012).

Anomalous sound propagation and slow kinetics in dynamically compressed amorphous carbon, E. J. Reed, A. Maiti, L. E. Fried, Phys. Rev. E 81, 016607 (2010).

Prebiotic Amino Acid Synthesis from Impacts of Comets on Early Earth, N. Goldman, E. J. Reed, L. E. Fried, I-F. W. Kuo, and A. Maiti, Nature (Chemistry) 2, 949 (2010).

Thermal stability and detonic properties of plastic bonded explosive formulations of 1,3,5-triamino-2,4,6-trinitrobenzene re-crystallized from an ionic liquid/co-solvent system, L. E. Fried, A. E. Gash, E. Glascoe, T. Y. Han, D. M. Hoffman, P. C. Hsu, K. T. Lorenz, A. Maiti, A. Mitchell, C. A. Orme, P. F. Pagoria, Proc. Int. Det. Symp. (IDS 2010, Code 93981), Pg. 932-940 (2010).

Fractal Growth in Organic Thin Films: Experiments and Modeling, G. Zhang, B. Weeks, R. Gee, and A. Maiti, Appl. Phys. Lett. 95, 204101 (2009).

Modeling growth, surface kinetics, and morphology evolution in PETN, A. Maiti and R. H. Gee, Propell. Explos. Pyrot. 34, 489 (2009).

Theoretical screening of Ionic Liquid solvents for CO2 capture, A. Maiti,  ChemSusChem 2, 628 (2009).

Kinetics of Hydrogen uptake by scavenger molecules – insights from molecular modeling, A. Maiti, L. N. Dinh, T. F. Baumann, R. S. Maxwell, and A. P. Saab, Chem. Phys. Lett. 475, 223 (2009)

The Microstructure of TATB-Based Explosive Formulations During Temperature Cycling Using Ultra-Small-Angle X-Ray Scattering, T. Wiley, D. M. Hoffman, T. van Buuren, L. Lauderbach, R. H. Gee, A. Maiti, G. E. Overturf, L. Fried, J. Ilavsky, Propell. Explos. Pyrot. 34, 406 (2009).

Solubility and recrystallization of 1,3,5-Triamino-2,4,6-trinitrobenzene in 3-ethyl-1-methylimidazolium acetate-DMSO co-solvent system, T. Y. Han, P. F. Pagoria, A. E. Gash, A. Maiti, C. A. Orme, A. R. Mitchell, and L. E. Fried, New J. Chem. 33, 50 (2009).

Solvent screening for a hard-to-dissolve molecular crystal, A. Maiti, P. Pagoria, A. Gash, T. Y. Han, C. Orme, R. Gee, and L. Fried, Phys. Chem. Chem. Phys. 10, 5050 (2008)

Irreversible volume growth in plastic-bonded-explosives – effects of intrinsic anisotropy, particle size distribution, and binder strength, A. Maiti, R. Gee, M. Hoffman, and L. Fried, J. Appl. Phys. 103, 053504 (2008).

Vapor pressure and sublimation rate of molecular crystals – role of internal degrees of freedom, A. Maiti, L. Zepeda-Ruiz, A. Burnham, and R. Gee, J. Phys. Chem. B 111, 14290 (2007).

Theoretical screening of polymeric binders for a plastic-bonded explosive, R. Gee, A. Maiti, S. Bastea, and L. Fried, Macromolecules 40, 3422 (2007).

Mesoscale modeling of irreversible volume growth in powders of anisotropic crystals, R. Gee, A. Maiti, and L. Fried, Appl. Phys. Lett. 90, 254105 (2007).

Conductivity of Carbon Nanotube Polymer Composites, J. Wescott, P. Kung, and A. Maiti, Appl. Phys. Lett 90, 033116 (2007).

Mesoscale model of PETN crystals, R. Gee, C. Wu, and A. Maiti, Appl. Phys. Lett. 89, 021919 (2006).

Size and habit evolution of PETN crystals – a lattice Monte Carlo study, L. Zepeda-Ruiz, A. Maiti, R. Gee, G. Gilmer, and B. Weeks, J. Cryst. Growth 291, 461 (2006).

SnO2 nanoribbons as NO2 sensors: insights from First-Principles calculations, A. Maiti, J. A. Rodriguez, M. Law, P. Kung, J. McKinney and P. Yang, Nano Lett. 3, 1025 (2003).

Carbon Nanotubes: Band gap Engineering with strain, A. Maiti, News & Views, Nature Materials 2, 440 (2003).

Electronic transport through carbon nanotubes -- effects of structural deformation and tube chirality, A. Maiti, A. Svizhenko, and M. P. Anantram, Phys. Rev. Lett. 88, 126805 (2002).

Activation of Gold on Titania: Adsorption and Reaction of SO₂ on Au/TiO₂(110), J. A. Rodriguez, G. Liu, T. Jirsak, J. Hrbek, Z. Chang, J. Dvorak, and A. Maiti, J. Am. Chem. Soc. 124, 5242 (2002)

Effect of adsorbates on field-emission from carbon nanotubes, A. Maiti, J. Andzelm, N. Tanpipat, and P. von Allmen, Phys. Rev. Lett. 87, 155502 (2001).

Kinetics of metal-catalyzed growth of single-walled nanotubes, A. Maiti, C. J. Brabec, and J. Bernholc, Phys. Rev. B (Rapid Commun.) 55, R6097 (1997).

Dopant segregation at semiconductor grain boundaries through cooperative chemical rebonding, A. Maiti, M. F. Chisholm, S. J. Pennycook, and S. T. Pantelides, Phys. Rev. Lett. 77, 1306 (1996).

Structural flexibility of carbon nanotubes, S. Iijima, C. J. Brabec, A. Maiti, and J. Bernholc, J. Chem. Phys. 104, 2089 (1996).

Growth energetics of fullerene nanotubes, A. Maiti, C. J. Brabec, C. Roland, and J. Bernholc, Phys. Rev. Lett. 73, 2468 (1994).

Structure and Energetics of Single and Multilayer Fullerene Cages, A. Maiti, C. J. Brabec, and J. Bernholc, Phys. Rev. Lett. 70, 3023 (1993).

Stern-Gerlach Dynamics of Magnetic Clusters, A. Maiti and L. M. Falicov, Phys. Rev. B 48, 13596 (1993).