(6fz) Advancing Nanomaterials for Energy and Water Applications Using Atomistic and Quantum Chemical Simulations | AIChE

(6fz) Advancing Nanomaterials for Energy and Water Applications Using Atomistic and Quantum Chemical Simulations


Govind Rajan, A. - Presenter, Princeton University
Strano, M., Massachusetts Institute of Technology
Blankschtein, D., Massachusetts Institute of Technology
Carter, E. A., Princeton University
Two-dimensional (2D) materials, such as, graphene, transition metal dichalcogenides (TMDs) (e.g., molybdenum disulfide (MoS2)), hexagonal boron nitride (hBN), and layered metal oxyhydroxides (e.g., nickel oxyhydroxide (NiOOH)), have received considerable attention due to their exceptional optoelectronic, mechanical, membrane separation, and electrocatalytic properties. However, a physical understanding of the controlled synthesis and interfacial behavior of 2D materials is still lacking. In this poster, I will discuss our research in several fundamental and applied areas pertaining to modeling thermodynamics and kinetics at the interfaces formed by 2D materials with vapor and liquid phases. Specifically, I will discuss:

  1. 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
  2. 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
  3. 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 “Transport Phenomena” course at the Indian Institute of Technology (IIT) Delhi, and second, for the graduate-level “Chemical Engineering Thermodynamics” course at MIT. I have also developed and delivered a guest lecture in the “Chemical Engineering Nanotechnology” course at MIT, and two three-hour-long lectures on droplets & bubbles and fluid mechanics under the “Splash” 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 MIT’s 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.