Computational Chemo-Mechanics and Mechano-Chemistry

Welcome to our research group at the Department of Mechanical and Industrial Engineering, Newark College of Engineering, New Jersey Institute of Technology (NJIT), Newark, New Jersey, USA.

Our research focuses on Electro-Chemo-Mechanics of materials for next-generation applications in energy storage, electronics, and multifunctional devices. The question driving our research concentrates on how the structure and chemistry of materials at the atomic/molecular level control their performance in practical applications. To address this, we employ various modeling and simulation methods ranging from Quantum Mechanical Methods (e.g., Density Functional Theory), Molecular Dynamics, Monte Carlo, Machine Learning, using massively parallel computing facilities.

** Selected Media Coverage **

TechXplore & NJIT News  : 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 

** News Highlight **

07/2021 : We received an NSF grant from CBET Electrochemical System program.

Collaborative Research: Fundamental Study of Niobium Tungsten Oxide Anodes for High-Performance Aqueous Batteries

– We received $414,512 equivalent computational resources from XSEDE.

– Reviewer for the  National Science Foundation (NSF) CAREER proposal (DMR). 

– New book on 2D Materials – Synthesis, Modeling, and Characterization of 2D Materials, and Their Heterostructures

– Dr. Datta has been appointed as the Guest editor (September  2020 – present) :: ASME Journal of Electrochemical Energy Storage and Conversion (JEECS)

– Dr. Datta has been invited to speak at TMS 2021, Orlando, Florida.  

** Recent Publications **

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