Lignin is an abundant component of biomass that can be catalytically upgraded into fuels and value-added chemicals. Due to the importance of developing efficient lignin conversion processes, the mobility of anisole and guaiacol (model lignin monomers with methoxyl functionalities) in the promising zeolite catalysts (HY, HBEA and HZSM5) with varying pore sizes will be studied using QENS, to complement a previous QENS study on cresol isomers with hydroxyl functionalities in HY and HBEA (RB2000235). Experimental mobility data such as diffusion coefficients and activation energies will help validate classical computational forcefields. Changes in the molecular shape and functionalities can significantly impact their dynamics, especially through shape-selective catalysts. Fundamental studies into their mobility upon confinement, a rate-limiting step in their catalysis, will contribute greatly to catalyst development for lignin depolymerisation.

Lignin is an abundant component of biomass that can be catalytically upgraded into fuels and value-added chemicals. Due to the importance of developing efficient lignin conversion processes, the mobility of anisole and guaiacol (model lignin monomers with methoxyl functionalities) in the promising zeolite catalysts (HY, HBEA and HZSM5) with varying pore sizes will be studied using QENS, to complement a previous QENS study on cresol isomers with hydroxyl functionalities in HY and HBEA (RB2000235). Experimental mobility data such as diffusion coefficients and activation energies will help validate classical computational forcefields. Changes in the molecular shape and functionalities can significantly impact their dynamics, especially through shape-selective catalysts. Fundamental studies into their mobility upon confinement, a rate-limiting step in their catalysis, will contribute greatly to catalyst development for lignin depolymerisation.

We propose to measure the vibrational spectra of the major lignin derivatives anisole and guaiacol in promising catalysts (zeolites HY, HBEA and HZSM5) to help understand lignin conversion processes into value-added fuels and chemicals. Lignin is abundant in biomass and can be upgraded over zeolite Brønsted acid sites (BASs). Various zeolite frameworks have differing BAS accessibilities and strengths. INS spectral band shifts relating to adsorption between the BASs and the model lignin methoxyl groups is of particular interest, having not yet been studied by INS. This will complete previous work studying hydroxyl to BAS interactions. INS in combination with DFT applying a VASP code will be used to locate anisole and guaiacol molecules within the zeolite pores, enable adsorption energy calculations and aid force field parametrisation for classical simulations for studying dynamics, all with the aim of aiding future catalytic design.

We propose to measure the vibrational spectra of the major lignin derivatives anisole and guaiacol in promising catalysts (zeolites HY, HBEA and HZSM5) to help understand lignin conversion processes into value-added fuels and chemicals. Lignin is abundant in biomass and can be upgraded over zeolite Brønsted acid sites (BASs). Various zeolite frameworks have differing BAS accessibilities and strengths. INS spectral band shifts relating to adsorption between the BASs and the model lignin methoxyl groups is of particular interest, having not yet been studied by INS. This will complete previous work studying hydroxyl to BAS interactions. INS in combination with DFT applying a VASP code will be used to locate anisole and guaiacol molecules within the zeolite pores, enable adsorption energy calculations and aid force field parametrisation for classical simulations for studying dynamics, all with the aim of aiding future catalytic design.

Zeolites are crystalline porous materials ideal for use as drug delivery systems as they are sustainable, recyclable, and can house drug molecules of interest. We aim to perform the first QENS experiments probing the mobility of 5FU in H-ZSM-5 zeolites while varying the Si/Al ratio and therefore the Brnsted acid density to determine its effect on drug mobility. We will study the mobility of 5FU in zeolites H-ZSM-5 (Si/Al = 15, 40 and 140) at body temperature (310 K). This will allow for both validation of classical molecular dynamics studies probing 5FU mobility in zeolites carried out so far, and for a detailed understanding of how framework characteristics such as Si/Al ratio affect molecular behaviour of 5FU, crucial for the design and optimisation of affordable and precisely controlled release dosage forms of anticancer drugs.

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Zeolites are crystalline porous materials ideal for use as drug delivery systems as they are sustainable, recyclable, and can house drug molecules of interest. We aim to perform the first QENS experiments probing the mobility of 5FU in H-ZSM-5 zeolites while varying the Si/Al ratio and therefore the Brnsted acid density to determine its effect on drug mobility. We will study the mobility of 5FU in zeolites H-ZSM-5 (Si/Al = 15, 40 and 140) at body temperature (310 K). This will allow for both validation of classical molecular dynamics studies probing 5FU mobility in zeolites carried out so far, and for a detailed understanding of how framework characteristics such as Si/Al ratio affect molecular behaviour of 5FU, crucial for the design and optimisation of affordable and precisely controlled release dosage forms of anticancer drugs.

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Cresols, anisole and guaiacol are small aromatics that are involved in numerous industrial processes and are significant intermediates in the transformation of lignin from biomass for producing fuels and value-added chemicals. These molecules contain hydroxyl and methoxyl functionalities common to lignin and have different molecular shapes, which will likely impact their mobility. Bulk liquid mobility is often a limiting step in extraction, separation and catalysed conversion processes. We propose to use QENS to study the diffusion and local motions of the o- and m-cresol isomers (having already studied p-cresol) from 340 - 390 K, and given enough time we also wish to study anisole and guaiacol dynamics. This study will help us analyse the accuracy of molecular dynamics (MD) simulations applying current OPLS force-fields which have already been performed. QENS can be used as an additional metric for parametrising classical computational models that were manufactured to replicate thermodynamic properties only. Accurately simulating intermolecular interactions to replicate the diffusion mechanisms of liquids precedes mobility studies upon their confinement in catalysts for their conversion.

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