Dispersion and dissolution of Indian coal in ionic liquids : theoretical predictions and experimental validation

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The thesis focuses on the Coal and Ionic Liquid (ILs) interaction involving both theoretical as well as experimental studies. The initial theoretical study focuses on the RexFF reactive force field (ReaxFF) simulations for the pyrolytic and combustive phenomena of untreated coal. Thereafter potential combination of IL and coal were quantified with liquid phase activity coefficients using the Continuum Solvation Model namely COSMO-RS (COnductor like Screening MOdel for Real Solvents). The acquired combinations were then dissolved with coal samples to gain physical and chemical insights in the beneficiated coal. This includes both proximate and ultimate analysis along with other pertinent physical properties such as swelling ratio and extract yield.Chapter 1 includes a brief introduction and a literature review on combustion and pyrolysis of raw and pretreated coal. It includes an extensive search on the dispersion and dissolution studies on Indian coal. The phenomena of fragmentation and swelling of coal using various conventional as well as green solvents are then demonstrated from literature. It also discusses the importance of computational studies for the selection of appropriate solvents toward coal beneficiation technology.The first step was to analyse the detailed structural and kinetic insights involving the coal pyrolysis and combustion. This was performed using RexFF reactive force field MD simulation studies. Chapter 2 discusses the combustion and pyrolysis analysis of three different ranks of coals (anthracite, bituminous and lignite) using ReaxFF simulations.
Supervisors: Tamal Banerjee and Kaustubha Mohanty