P. Dey
9 records found
1
Optimization of thermoelectric Si-Ge
Doping optimization of nanostructured Si80Ge20Bx for radioisotope thermoelectric generators
Radioisotope thermoelectric generators produce electricity for space exploration. These generators use thermoelectric material, usually a silicon-germanium alloy, to turn heat from radioactive decay into electricity. Recently, the thermoelectric performance (ZT) of Si80Ge20 was i
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Molecular Simulations for Hydrogen Storage and Production
From quantum to force field-based methods
In this thesis, molecular simulations are performed to design and assess novel 2D materials for H2 storage applications (chapters 2-3) and to predict thermodynamic and transport properties of H2 in aqueous electrolyte solutions for storage and production of H2 (chapters 4-8). Bot
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The detrimental effects of Cu contamination during steel recycling and production are primarily due to the segregation of Cu at Fe grain boundaries (GBs). A promising approach to mitigate these effects is the introduction of alloying elements that inhibit Cu segregation at Fe GBs
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For the first time, we present data on the actual growth rate, supersaturation, viscosity, and growth mechanism that lead to spherulitic growth. So far, fundamental questions regarding the growth conditions, mechanisms, and the necessity of a viscous growth medium have remained u
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Quantum to Transport
Modeling Transport Properties of Aqueous Potassium Hydroxide by Machine Learning Molecular Force Fields from Quantum Mechanics
In this work, the added value of machine learning (ML) molecular force fields (FF) for the community of molecular simulations is showcased by successfully calculating transport properties of aqueous potassium hydroxide (KOH (aq)). Classical FFs use relatively simple interatomic p
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In this thesis, the first part will be a review of the literature that includes as much of the commercially available information on carbon capture and mainly, Direct Air Capture (DAC). What are the difficulties surrounding capturing CO2 from gas mixtures and what are the possibl
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Boron-based two-dimensional materials showcase promise in variety of fields like hydrogen storage, fabrication of electronic devices and catalytic applications. These materials have garnered interest owing to their unique properties such as high electron mobility, high grav ...
The formability of Advanced High Strength Steels is critical for their usability in automotive applications. It has been observed that the presence of hydrogen, even in concentrations of the order of 1 ppm, leads to a considerable drop in formability. Hydrogen atoms may get absor
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