We will perform MD simulations to study the stability of HOFs in different environments and for different applications such as gas storage and separation; molecular recognition, etc. (DOI https://doi.org/10.1039/D4SC02628D).
(Computational)
Here, molecular dynamics simulations are performed using open source software package GROMACS to study the microscopic mechanisms involved in the nucleation and growth of hydrophobic guest molecule aggregates and the solid hydrate phase. Analyses of the trajectories generated will involve determination of critical nucleus size, growth rates, temperature of supercooling and type of seed.
(Computational)
A successful potentiostat has been built in-house albeit with low current ratings. The student is expected to take it up and increase both the current rating (up to 200 mA) and the compliance upto 20 V. An interest in Arduino and device making is desired. The student is expected to be self-motivated.
(Experimental)
This project focuses on advancing a zinc–iron battery developed in the laboratory to large-format cells. At present, a master's student is working on iron-based battery systems, and the incoming student is expected to develop a large-format zinc–iron battery without the graphite support currently in use. The work is primarily experimental and will involve careful and systematic electrochemical experimentation. Prior knowledge of electrochemistry is not required.
(Experimental)
Recently, a novel CO₂ electrolysis cell has been developed in the laboratory in which pure water can be used instead of an alkali metal or iron-based electrolyte. While the cell offers several distinct advantages, it has been found to be highly susceptible to variations in temperature and humidity.
The proposed project would represent a significant improvement and advancement over the work currently being carried out by another master's student on an all-iron redox flow battery. The project would involve optimizing the electrolyte composition to achieve higher power output and detailed characterization of the battery. The project will involve experimental work in electrochemistry as well as certain aspects of quantitative chemical analysis. Prior knowledge of electrochemistry is not required; however, the student should have a strong aptitude for experimental work.
Proton Exchange Membrane (PEM) water electrolyzers have been successfully demonstrated for hydrogen gas production from water using renewable electricity. It has some favourable characteristics such as high-power density, higher efficiency, direct operation using pure water, and the ability to track the renewable electricity more dynamically. It does have a few drawbacks such as the high cost and dependence on critical minerals and membrane materials.
Alkaline water electrolyzers have been successfully commercialized for hydrogen production using renewable electricity due to a combination of various favourable characteristics such as low cost, non-dependence on critical minerals and high durability. They are projected to operate for roughly 60,000 to 80,000 hours. However, there are few models available in the open literature that help predict the lifetime of alkaline water electrolyzers. The catalyst durability is a major degradation pathway that determines the lifetime.
Regenerative fuel cell is an electrochemical device that generate hydrogen from water and also are able to carry out the reverse process of generating electricity from hydrogen. It is a prospective technology for regenerative energy storage on the longer time scales. There are several challenges in this technology as the electrochemical cell has to dynamically perform the functions of both an electrolyzer and a fuel cell in a reversible fashion.
Water electrolysis is a key technology for hydrogen generation with low-carbon intensity. Water electrolysers use renewable electricity to split water into its elemental components. However, the low temperature electrolysis technologies (80 °C) face a steep challenge as they have a very electrical energy consumption. Performing electrolysis at higher temperature (300 to 800 °C) leads to lower electrical energy consumption as rest of the energy can be supplied in thermal form using waste heat from industrial process.