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Computational Insights Into Materials for Sustainability

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Abstract

As the modern world grows towards a high-energy consumption society, solutions for sustainability are in urgent need for long-term development. Understanding and designing new materials is part of the foundations for achieving sustainability. In this dissertation, we demonstrate the use of computational methods in developing sustainable materials in two areas: carbon capture and energy storage. Carbon capture is essential in alleviating CO2 emission that causes environmental problems. The current industrial use of aqueous amine suffers from evaporation and thermal degradation. Ionic liquid (IL) is a promising candidate for carbon capture due to its low vapor pressure, high thermal stability, and strong versatility. In this part, density functional theory (DFT) calculation and QM/MM molecular dynamics (MD) simulation are carried out to examine the potential of novel carbanion-based ILs with nucleophilic C site, via reaction pathway energetics and the effect of solvation environment. Then we use DFT calculation to demonstrate improvements in sorbent stability and controllable absorption energy for current N- and O-site-based ILs. Lastly, we investigate the design of polymeric framework materials for CO2 gas separation. For energy storage, the demand for high energy density material has risen with the development of clean and renewable energy. Currently, Li-ion battery (LIB) dominates the energy storage market with wide applications, yet its sustainable recycling is a concern both environmentally and economically. The energy density of LIB is also intrinsically limited by the incorporation of host structures and the incomplete deintercalation of Li. In this part, we carry out DFT calculations and ab initio molecular dynamics (AIMD) to study the mechanism of a novel LIB recycling method using chloroaluminate IL. Then we investigate the self-charging mechanism of a rechargeable aluminum (Al) battery using DFT calculations. All works in this dissertation aim to provide atomic insights into sustainable materials through different computational approaches.

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This item is under embargo until July 19, 2025.