Papers
Single Author Papers
** D. Datta, Exploring the Mechanical Behaviors of 2D Materials in Electrochemical Energy Storage Systems: Present Insights and Future Prospects, npj 2D Materials and Applications (Under Review) [arXiv]
** D. Datta, Electro-Chemo-Mechanical Modeling of Multiscale Active Materials for Next-Generation Energy Storage: Opportunities and Challenges, JOM – The Journal of The Minerals, Metals & Materials Society, 2024 https://doi.org/10.1007/s11837-023-06335-y
Other Papers
** J. Datta, N. Koratkar, D. Datta, Unlocking the Potential of Open-Tunnel Oxides: DFT-Guided Design and Machine Learning-Enhanced Discovery for Next- Generation Industry-Scale Battery Technologies, RSC Energy Advances (In Press)
** D. Datta, E. S. Lee, Thermal transport in two-dimensional materials-based electrochemical energy storage systems, Annual Review of Heat Transfer, 2023
** V. Sharma, D. Datta, Effects of Graphene Interface on Potassiation in a Graphene-Selenium Heterostructure Cathode for Potassium-Ion Batteries, ACS Applied Energy Materials, 2023
** J. Datta et al., Transferable and robust machine learning model for predicting stability of Si anodes for multivalent cation batteries, Journal of Materials Science, 2023
** J. Datta et al., Open-tunneled oxides as intercalation host for multivalent ion (Ca and Al) batteries: A DFT study, Submitted, [Pre-print in arXiv]
** ** L. M. R. Arava, D. Datta, W. K. S. Chiu, Special Section on 2D Materials for Electrochemical Energy Storage and Conversion, ASME Journal of Electrochemical Energy Conversion and Storage, 20(2):020301, 2023
** K. G. Naik, B. S. Vishnugopi, J. Datta, D. Datta, P. P. Mukherjee, Electro-Cheomo-Mechanical Challenges and Perspective in Lithium Metal Batteries, ASME Applied Mechanics Review, 75(1):010802, 2023
** J. Kashyap, J. Torsiello, Y. Kakehi, D. Datta, Engineering frictional characteristics of MoS2 structure by tuning thickness and morphology – An atomic, electronic structure, and exciton analysis, Submitted
** A. S. Lakhnot, R. A. Panchal, J. Datta, V. Mahajani, K. Bhimani, R. Jain, D. Datta, N. Koratkar, Intercalation Hosts for Multivalent Ion Batteries, Wiley Small Structures
** Invited Article : V. Sharma, D. Datta, Developing Potential Energy Surfaces for Graphene-Based 2D–3D Interfaces From Modified High-Dimensional Neural Networks for Applications in Energy Storage, ASME Journal of Electrochemical Energy Conversion and Storage, 19(4):041006, 2022
Part of ASME Special Issue : Emerging Investigators in Electrochemical Energy Conversion and Storage 2022
** Invited Article : J. Kashyap, D. Datta, Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT study, Journal of Materials Science, 57, 10780-10802, 2022
** D. Datta, P. Mukherjee, W.K.S. Chiu, Special Section on Mechanics of Electrochemical Energy Storage and Conversion, ASME Journal of Electrochemical Energy Conversion and Storage, 18(4):040301, 2021
** N. Lucero, et. al., The roles of MXenes in developing advanced lithium metal anodes, Journal of Energy Chemistry, 69, 132-149, 2022
** Y. Wang et. al., Selenium infiltrated hierarchical hollow carbon spheres display rapid kinetics and extended cycling as lithium metal battery (LMB) cathodes, Journal of Materials Chemistry A, 9, 18582-18593, 2021
** V. Sharma, D. Datta, Variation in interface strength of silicon with surface engineered Ti3C2 MXenes, RSC Physical Chemistry Chemical Physics, 23, 5540-5550, 2021
** V. Sharma, D. Mitlin, D. Datta, Understanding the Strength of the Selenium-Graphene Interfaces, ACS Langmuir, 37, 6, 2029-2039, 2021
** J. Kashyap, E. H. Yang, D. Datta, Computational Study of the water-driven graphene wrinkle life-cycle towards applications in flexible electronics, Scientific Reports, 10, 11315, 2020
** K.Ghatak, K. Nam, E. H. Yang, D. Datta, Controlled edge dependent stacking of WS2-WS2 Homo- and WS2-WSe2 Hetero-structures: A Computational Study , Scientific Reports, 10, 1648, 2020
** P. Solanky (High-School Student), V. Sharma, K. Ghatak, J. Kashyap, D. Datta, The Inherent behavior of Graphene Flakes in Water : A Molecular Dynamics Study, Computational Materials Science, 162, 140-147, 2019; MEDIA COVERAGE :: XSEDE News : SDSC’s Comet Supercomputer Used to Model Graphene-Water Interaction
** K. Ghatak, S. Basu, T. Das, V. Sharma, H. Kumar, D. Datta, Effect of Cobalt Content on the Electrochemical Properties and Structural Stability of NCA Type Cathode Materials, Physical Chemistry Chemical Physics, 20(35), 22805-22817, 2018 ; MEDIA COVERAGE :: NJIT Media Office : NJIT News; TechXplore : Researchers publish discoveries in battery technology; Firstpost-Tech2 : Researchers create lithium-ion batteries with lower levels of toxicity from cobalt ; Technology.org : Designing Lithium Ion Batteries with less cobalt content
** V. Sharma, K. Ghatak, D. Datta, Amorphous Germanium as a Promising Anode Material for Sodium Ion Batteries: A First Principle Study, Journal of Materials Science, 53(20), 14423-14434, 2018
** N. Bertin, V. Glavas, D. Datta, W. Cai, A spectral approach for discrete dislocation dynamics simulations of nanoindentation, Modelling and Simulation in Materials Science and Engineering, 26, 055004, 2018
** S. Basu, S. Shravan, K. Ghatak, S. Bartolucci, T. Gupta, P. Hundekar, R. Kumar, T-M. Lu, D. Datta, Y. Shi, N. Koratkar, Utilizing van der Waals slippery interfaces to enhance the electrochemical stability of Silicon film anodes in Lithium-ion batteries, ACS Applied Materials & Interfaces, 10 (16), 13442–13451, 2018
** E. H. Yang, K. Kang, D. Datta, J. Ding, G. Hader, A Special Issue on Modeling and Nanofabrication of 1D and 2D Materials, Nano-Structures & Nano-Objects, 15, 61-62, 2018
** Y. Li, W. Zhang, B. Guo, D. Datta, Interlayer Shear of Nanomaterials: Graphene – Graphene, Boron Nitride – Boron Nitride and Graphene-Boron Nitride, Acta Mechanica Solida Sinica, 30, 234-240, 2017
** Y. Li, A. Wei, D. Datta, Thermal characteristics of graphene nanoribbons endorsed by surface functionalization, CARBON, 113, 274-282, 2017
** A. Wei, Y. Li, D. Datta, H. Guo, Z. Lv, Mechanical properties of graphene grain boundary and hexagonal boron nitride lateral heterostructure with controlled domain size, Computational Materials Science, 126, 474-478, 2017
** Y. Li, S. Li, D. Datta, Z. Li, Surface hydrogenation regulated wrinkling and torque capability of hydrogenated graphene annulus under circular shearing, Nature Scientific Reports , 5, 16556, 2015
** D. Datta, S. Nadimpalli, Y. Li, V. B. Shenoy, Effect of crack length and orientation in mixed-mode fracture of graphene, Extreme Mechanics Letters, 5, 10-17, 2015
** Y. Li, D. Datta, Z. Li, Anomalous mechanical characteristics of graphene with tilt grain boundaries tuned by hydrogenation, CARBON , 90, 234-241, 2014
** D. Datta, J. Li, N. Koratker, V. B. Shenoy, Enhanced Lithiation in Defective Graphene, CARBON, 80, 305-310, 2014
** S. P. Kim, D. Datta, V. B. Shenoy, Atomistic Mechanism of Phase Boundary Evolution During Initial Lithiatio of Crystaline Silicon, The Journal of Physical Chemistry, 118(31), 17247-17253, 2014
** R. Mukherjee, A.V. Thomas, D. Datta, E. Singh, J. Li, O. Eksik, V. B. Shenoy, N. Koratker, Defect-induced plating of lithium metal within porous graphene networks“, Nature Communications, 5, 3710-1-10, 2014
** D. Datta , J. Li, V. B. Shenoy, Defective graphene as promising anode material for Na- and Ca-ion battery, ACS Applied Materials and Interfaces, 6(3), 1788-1795, 2014
** Y. Li, D. Datta, Z. Li, V. B. Shenoy, Mechanical properties of hydrogen functionalized graphene allotropes, Computational Material Science, 83, 212-216, 2014
** F. Fan, S. Huang, H. Yang, M. Raju, D. Datta, V. B. Shenoy, A.C. T. van Duin, S. Zhang, T. Zhu, Mechanical Properties of Amorphous LixSi Alloys: A Reactive Force Field Study, Modelling and Simulation in Materials Science and Engineering, 21(7), 074002, 2013
** F. Guo, G. Silverberg, S. Bowers, S-P. Kim, D. Datta, V. B. Shenoy, R. Hurt, Graphene-Based Environmental Barriers, Environmental Science & Technology, 46(14), 7717-7724, 2012
** Y. Chen , F. Guo , A. Jachak , S-P. Kim , D. Datta , J. Liu ,I. Kulaots , C. Vaslet , H. D. Jang , J. Huang , A. Kane , V. B. Shenoy, R. Hurt, Aerosol-Synthesis of Cargo-Filled Graphene Nanosacks, Nano Letters, 12(4), 1996-2002, 2012
** J-H. Cho, D. Datta, S-Y. Park, V. B. Shenoy and D. H. Gracias, Plastic deformation drives wrinkling, saddling and wedging of annular bilayer nanostructures, Nano Letters , 10(12), 5098-5102, 2010
Selected Conference Paper/Abstracts
*Next presentations
*D. Datta, “Understanding interfacial chemo-mechanics of two-dimensional materials-based heterostructures”, SES 2022 Annual Conference at Texas A&M University in College Station, Texas, 2022
*D. Datta, “Multiscale particles for next-generation battery technologies”, SES 2022 Annual Conference at Texas A&M University in College Station, Texas, 2022
*D. Datta, “Understanding interfacial chemo-mechanics of two-dimensional materials-based heterostructures”, Multiscale Materials Modeling, Baltimore, MD, USA, 2022
* J. Datta, D. Datta, “Predicting Material Properties of Battery Electrodes for Multivalent Cations by Ensembling Convolution Neural Network with Support Vector Regression”, Multiscale Materials Modeling, Baltimore, MD, USA, 2022
* J. Datta, D. Datta, “Investigating Next Generation Electrode Material for Ca-ion Battery”, SES 2022 Annual Conference at Texas A&M University in College Station, Texas, 2022
J. Datta, D. Datta, “Predicting Stability of Alloying Si Battery Electrodes for Multivalent Cations by CNN-SVR”, 19th U.S. National Congress on Theoretical and Applied Mechanics, 2022
Invited : D. Datta, “Understanding Interfacial Chemo-Mechanics of Two-Dimensional Materials-Based Heterostructures Functional Materials for Energy Storage”, 241st Electrochemical Society (ECS), Vancouver, Canada, 2022
J. Datta, D. Datta, “Predicting Stability of Alloying Si Electrodes for Multivalent Cations by Support Vector Regression”, 2021 MRS Fall Meeting and Exhibit, Data-Driven Analysis Symposium, 2021
D. Datta, “Computational modeling of two-dimensional materials for sustainable energy storage”, 2021 TMS Annual Meeting & Exhibition, Virtual
D. Datta, “Computational Electro-Chemo-Mechanics of Two-Dimensional Energy Materials”, 2021 Materials Research Society (MRS), Virtual
V. Sharma, D. Datta, “Interface strength of silicon with surface engineered 2D materials”, 2021 American Physical Society (APS), Virtual
V. Sharma, D. Datta, “Understanding 3D/2D Interfaces for Ion Battery Technologies”, 240th Electrochemical Society (ECS) Meeting, 980, 2021
J. Kashyap, V. Sharma, “Surface Corrugations and Layer Thickness Dependent Frictional Behavior of MoS2-A Computational Study”, 240th Electrochemical Society (ECS) Meeting, 980, 2021
V. Sharma, D. Datta, K. Ghatak, “Computational modeling of two-dimensional materials for sustainable energy storage”, 237th ECS Meeting 2020, Montreal, Canada
V. Sharma, D. Datta, “Computational modeling of two-dimensional materials for sustainable energy storage”, Bulletin of the American Physical Society, 2020
J. Kashyap, D. Datta, “Understanding the Growth Mechanism of Transition Metal Dichalcogenides Heterostructures Using Molecular Dynamics Approach”, SES 2019 – Society of Engineering Science, St. Louis, USA (October 13-15 2019)
D. Datta,“Modeling of Two-Dimensional Materials : Current Status and Future Directions”, SES 2019 – Society of Engineering Science, St. Louis, USA (October 13-15 2019)
V. Sharma,K. Ghatak, D. Datta, “Modeling of Graphene-Anode Interface for Sodium Ion Batteries”, SES 2019 – Society of Engineering Science, St. Louis, USA (October 13-15 2019)
K. Ghatak,D. Datta, “Differently stacked homo/hetero TMD bilayers and their orientation dependent growth mechanism”, SES 2019 – Society of Engineering Science, St. Louis, USA (October 13-15 2019)
V. Sharma, D. Datta, “Chemo-mechanical modeling of defective graphene for energy storage in Lithium-Ion Battery”, APS March Meeting, Boston, USA (March 4-8 2019)
K. Ghatak, D. Datta, “Growth Physics of MoS2 Layer on the MoS2 Surface : A Monte Carlo Approach”, APS March Meeting, Boston, USA (March 4-8 2019)
V. Sharma, K. Ghatak, D. Datta, “Modeling of 2D Materials for Sustainable Energy Storage : Opportunities and Challenges”, APS March Meeting, Boston, USA (March 4-8 2019)
V. Sharma, D. Datta, “Current Collector Interface for Phase Changing Tin Anode in Sodium Ion Batteries : Insight from First Principles Calculations”, 235th ECS Meeting, Dallas, Texas, USA (May 26-31, 2019)
J. Kashyap, D. Datta, “Characterizing the Morphology of the Different Grown Homo/Hetero TMD Structures By Controlling Parameters – A Multiscale Computational Approach”, 235th ECS Meeting, Dallas, Texas, USA (May 26-31, 2019)
V. Sharma, D. Datta, “Chemo-mechanical modeling of 2D materials based anode for Lithium Ion Battery”, International Conference on Functional Nanomaterials 2019, IIT Varanasi, India (Feb 22-28, 2019)
K. Ghatak, D. Datta, “Controlled Growth Mechanism of Bilayer TMD Homo and Hetero-structures: A Multiscale Simulation Approach”, MRS Fall 2018 Meeting, Boston, USA (Nov 25 – 30, 2018)
V. Sharma, K. Ghatak, D. Datta, “Computational Modeling of 2D Materials and Their Heterostructures for Sustainable Energy Storage: Opportunities and Challenges”, MRS Fall 2018 Meeting, Boston, USA (Nov 25 – 30, 2018)
P. Solanky (High-School Student), J. Kashyap, D. Datta, “Computational Modeling of the Graphene-Water Interaction and its Applications”, MRS Fall 2018 Meeting, Boston, USA (Nov 25 – 30, 2018)
K. Ghatak, K. Kang, S. Fu, X. Wang, S. Chen, E.-H. Yang, D. Datta, “Computational Modeling of the Orientation Controlled Two-Step Epitaxial Growth of WS2 −WS2 Homolayer and WS2 −WSe2 Heterobilayer”, 13th World Congress on Computational Mechanics (WCCM)/ 2nd Pan American Congress on Computational Mechanics (PACCM) 2018, New York City, USA (Jul 22 – 27, 2018)
J. Kashyap, D. Datta, “The Effect of Water on the Wrinkling Formation in Graphene and the Interlayer Shear between Graphene Bilayers”, 13th WCCM/2nd PACCM 2018, New York City, USA (Jul 22 – 27, 2018)
J. Kashyap, D. Datta, “MD study of generating out-of-plane graphene by mechanical deformation”, 18th USNCTAM, June 4-9, 2018
V. Sharma, K. Ghatak, S. Nadimpalli, D. Datta, “Atomistic and Molecular Modeling of Amorphous Germanium as Negative Electrode for Sodium Ion Battery”, 13th WCCM/ 2nd PACCM 2018, New York City, USA (Jul 22 – 27, 2018)
D. Datta, V. Sharma, K. Ghatak, “Computational Modeling of 2D Materials and their Heterostructures for Sustainable Energy Storage”, 13th WCCM/ 2nd PACCM 2018, New York City, USA (Jul 22 – 27, 2018)
D. Datta, K. Ghatak, “Computational Modeling of the Epitaxial Growth Mechanics of Transition Metal Dichalcogenide (TMD) Heterostructures”, 18th U.S. National Congress for Theoretical and Applied Mechanics 2018, Chicago, Illinois, USA (Jun 04 – 09, 2018)
K. Ghatak, H. Kumar, S. Basu, S. Nadimpalli, D. Datta, “Effect of Decreasing Cobalt Content on the Electrochemical Properties and Structural Stability of Li1−xNiyCozAl0.05O2 Type Cathode Materials”, 2017 MRS Fall Meeting, Boston, MA, USA (Nov 26 – Dec 01, 2017)
K. Ghatak, K. Kang, E. H. Yang, D. Datta, “Computational Modeling of the Epitaxial Growth of WS2 −WS2 Homobilayer and WS2 −WSe2 Heterobilayer”, 2017 MRS Fall Meeting, Boston, MA, USA (Nov 26 – Dec 01, 2017)
D. Datta, “Defective 2D materials for energy storage: current and future directions”, Society of Engineering Science (SES) 53rd Annual Technical Meeting 2016, University of Maryland, College Park, USA (Oct 2-5, 2016)
D. Datta, S. Nadimpalli, Y. Li, “Fracture and wrinkling of graphene: effect of complex loading and hydrogen functionalization”, SES 2016, University of Maryland, College Park, USA (Oct 2-5, 2016)
D. Datta, “A new phase-field model for dynamic recrystallization”, SES 2016, University of Maryland, College Park, USA (Oct 2-5, 2016)
Y. Li, D. Datta, “Surface hydrogen manipulated mechanical properties of two dimensional carbon nanomaterials”, 20th Annual Conference of HKSTAM 2016, The 12th Shanghai- Hong Kong Forum on Mechanics and Its Application (Apr 09, 2016)
D. Datta, H. Kumar, Y. Li, S. Nadimpalli, V. B. Shenoy, “ Friction between Bilayer of 2D Crystalline Nanomaterials : Graphene – Graphene, Graphene -Boron Nitride, and Boron Nitride – Boron Nitride”, Society of Engineering Science (SES) 51st Annual Technical Meeting 2014, Purdue University, West Lafayette, USA (Oct 1-3, 2014)
D. Datta, S. P. Kim, V. B. Shenoy, “Graphene for Biomedical Applications”, SES 2014, Purdue University, West Lafayette, USA (Oct 1-3, 2014)
D. Datta, Y. Li, Z. Li, V. B. Shenoy, “Fracture of 2D crystalline nanomaterials: effect of hydrogen functionalization and complex loading”, SES 2014, Purdue University, West Lafayette, USA (Oct 1-3, 2014)
D. Datta, S. P. Kim, V. B. Shenoy, “Mechanics of Graphene/CNT-Polystyrene Nanocomposites”, SES 2014, Purdue University, West Lafayette, USA (Oct 1-3, 2014)
D. Datta, J. Li, V. B. Shenoy, “Surface Terminated Germanene as Emerging Nanomaterials”, SES 2014, Purdue University, West Lafayette, USA (Oct 1-3, 2014)
J. Li, D. Datta, V. B. Shenoy, “Functionalized Germanene as Emerging Nanomaterials”, In Meeting Abstract, no. 38, pp. 1889-1889. The Electrochemical Society, 2014 (Oct 01, 2014)
arXiv
D. Datta, J. C. Heres, “Numerical Solutions of Advection-Diffusion Equation Using Preconditioner as Incomplete LU Decomposition and the BiCGSTAB Aceleration Method”, arXiv:1308.5215
D. Datta, “Extreme Loading of Aircraft Fan Blade”, arXiv:1308.5213
D. Datta, “Introduction to eXtended Finite Element Method (XFEM)”, arXiv:1308.5213
Reports
D. Datta, P. Massin, ‘Steering Methodologies for X-FEM Cohesive Elements’, Jul 2010, Électricité de France (EDF), France
Dibakar Datta 