(6fz) Advancing Nanomaterials for Energy and Water Applications Using Atomistic and Quantum Chemical Simulations
AIChE Annual Meeting
2019 AIChE Annual Meeting
Meet the Faculty and Post-Doc Candidates Poster Session -- Sponsored by the Education Division
Meet the Faculty and Post-Doc Candidates Poster Session
Sunday, November 10, 2019 - 1:00pm to 3:00pm
- Developing mechanistic models for the chemical vapor deposition growth of 2D materials, and the etching of 2D materials to form nanopores using density functional theory (DFT) calculations and kinetic Monte Carlo (KMC) simulations
- Formulating force field models using a combination of lattice dynamics and DFT calculations, including using the developed force fields to understand wetting and friction at 2D material interfaces with various liquids using molecular dynamics (MD) simulations
- Understanding (photo)electrocatalysis at 2D material-water interfaces using first-principles simulations to predict reaction overpotentials for water splitting
The theoretical and simulation-based research work discussed in this poster should inform the controlled synthesis of 2D materials and their use in various applications, including optoelectronic devices, mechanical composites, membranes for gas separation/water desalination, and electrocatalysis for splitting water molecules into oxygen and hydrogen gases.
Research Interests: The overarching goal of my research group will be the development and use of multi-scale simulation frameworks, combining quantum chemical calculations, MD simulations, and KMC simulations to advance up-and-coming Nanomaterials for use in Energy and Water (NEW) applications (e.g., (photo)electrocatalytic reduction of CO2, batteries for storing energy generated through renewable means, and desalination of seawater to generate pure water). To this end, I will seek to develop a mechanistic understanding of not only the above-mentioned applications, but also of the synthetic processes for new nanomaterials, including the incorporation of defects in them. By utilizing multi-scale simulations and realistic models for materials, my research group will link theory and simulations with experimental data using directly measurable observables (e.g., water and ion fluxes through nanopores, transmission electron microscopy images of nanoporous defects, reaction overpotentials, and ionic mobilities). The insights into various thermodynamic and kinetic processes, obtained from newly developed and validated models, will be valuable in solving the twin challenges of making available clean energy and clean water for humankind.
Teaching Interests: I have served as a teaching assistant twice during my academic career: first, for the undergraduate-level âTransport Phenomenaâ course at the Indian Institute of Technology (IIT) Delhi, and second, for the graduate-level âChemical Engineering Thermodynamicsâ course at MIT. I have also developed and delivered a guest lecture in the âChemical Engineering Nanotechnologyâ course at MIT, and two three-hour-long lectures on droplets & bubbles and fluid mechanics under the âSplashâ initiative for high-school students at MIT. Finally, I have also recorded video lectures for training high-school students for the prestigious IIT Joint Entrance Examination, that are available through MITâs OpenCourseWare website (https://ocw.mit.edu/high-school/iit-jee/exam-prep/). I am passionate about teaching existing core courses on Thermodynamics and Reactor Engineering, and also about developing new, or improving existing, elective courses, on topics such as, Nanotechnology, Molecular Simulations, and Interfacial Phenomena.