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Theoretical investigation of 27Al chemical shifts dependence on water amount and temperature in zeolite MFI
Willimetz, Daniel ; Grajciar, Lukáš (advisor) ; Blahut, Jan (referee)
Title: Theoretical investigation of 27 Al chemical shifts dependence on water amount and temperature in zeolite MFI Abstract: This bachelor thesis explores 27 Al NMR spectra in zeolite MFI and investigates the impact of several factors on the chemical shielding values, including water loading, temperature, and the relative positions of aluminum pairs. Various machine learning-based methods for calculating chemical shift are evaluated. Molecular dynamics simulations with neural network potentials are used to simulate experimental conditions. Neural network potentials offer a highly efficient means of calculating energy with a significant speed-up of approximately 1000 times faster than density functional theory, while maintaining a high level of accuracy. This study is the first to examine 27 Al NMR under operando conditions, with a focus on the experimentally relevant amount of water. Keywords: 27 Al NMR, machine learning, zeolites, MFI, operando conditions, neural network potentials
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