Abstract:
In view of green and sustainable energy technologies, the search for environmentally benign electrolyte materials has intensified to achieve a reasonable electrochemical performance. The accumulation of electrolyte waste has spurred great interest among researchers to develop biocompatible systems as an alternative to conventional electrolytes. This thesis employs classical MD simulations to explore a molecular-level understanding of biodegradable ILs composed of betaine/choline-based amino acids. Furthermore, the potential use of these electrolytes is examined for carbon capture and polymer electrolyte fuel cells applications. To investigate the Betaine-based ILs such as [C4BET][TFSI] and [C4BET][DCA], the forcefield development has been found significant. A systematic investigation is carried out using full and scaled atomic charge models to account for polarisation effects. The results obtained from scaled charge models provide a close agreement with experiments. The influence of ether-functionalized alkyl tails on the interactions driven by the cationic head is examined through [1O2BET] and [2O2BET] cations. A subtle structural variation is found to significantly affect the spatial organisation of ion distribution and ionic mobility. MD simulations of [Ch][AA] ILs are performed to unveil their structural aspects along with dynamics. The study focus on the leading role of electrostatic interactions and hydrogen bonding by choosing [Ch][Ile], [Ch][Met], and [Ch][Ser] ILs. Atomic investigation is carried out for [Ch][AA] ILs with CO2 and water. The simulation results reveal a homogeneous microscopic organisation and an excellent coordination. The compatibility of betaine-based ILs with the existing Nafion polymer electrolyte membranes are elucidated by considering IL-Nafion composite membranes at 300 and 393 K. An enhanced ionic mobility at elevated temperatures, particularly for [C4BET][DCA] IL, indicates that Betaine-based ILs performance can also be tailored further by choosing specific counter