A fundamental approach to design and decision making of integrated and in-situ catalytic adsorption-reaction processes

This proposal seeks to develop fundamental tools for design and decision making of integrated and in-situ catalytic adsorption-reaction processes. These tools will be generic for applying to integrated design and decision making of catalytic reaction-separation systems. The integrated and in-situ catalytic adsorption-reaction processes have tremendous potential importance in biochemical, chemical and pharmaceutical reactions, especially where these are driven by equilibrium and / or inhibited by other competing reactions, and following the advancements of novel catalytic-adsorptive materials (e.g. zeolites). In these systems integrated and in-situ separation through adsorption of product(s) / stream(s) completes conversion of desired reactions. Thus, they have potential to achieve very high purity, selectivity and yields of high value, low volume products, that make them particularly applicable to (bio)catalytic, enzymatic reactions. The computational tools for designing these systems are rather crude, simple and not relevant to underpin the potential of these processes and experimental tools. This research takes the challenge of establishing fundamental and robust predictive tools based on first principles to assist design and decision making of these processes and analysis and decision making of experimental procedures. The methodology proposed consists of a multi-scale modelling framework and a process design framework. The multi-scale modelling framework will create the precise models of the various parameters associated with the process design framework from fundamental molecular level interactions between catalyst-adsorbent and reactant-adsorbate specie. The process design models will use these parameters in the form of their fundamental stochastic mesoscopic models. The process design framework will adopt a phenomena-based modular representation of process design superstructure, where homogeneous and heterogeneous phenomena will be developed in separate modules. This representation is generic for design and decision making of catalytic reaction-separation systems. A hybrid optimisation employing stochastic and deterministic approaches will be developed to generate a number of design alternatives and decision making from process design superstructures. Several novel, effective and multi-disciplinary technologies will be evolved through this research that link phenomena, models and information across wide scales of complex systems. In multi-scale modelling, kinetic Monte Carlo (MC) simulations and wavelet transform accelerated MC simulations will be employed for microscopic and mesoscopic or coarse grained representations of parameters respectively. The wavelet transform, a loss less data compression tool widely used in image analysis, will be employed for the first time for coarse graining in kinetic modelling. Once these fundamental and generic tools will be established in milestone 1, a special design framework for simulated moving bed adsorptive reactors (SMBR) will be presented in milestone 2. This will be achieved through development of quasi steady state models of SMBR operations and inclusion of these models into the frameworks of milestone 1. This multi-disciplinary research will benefit disciplines like computation, material science, chemistry and chemical engineering. It will also benefit the researchers engaged in high throughput research, experimentation, development and modelling of catalysts, chemicals, materials and pharmaceutical products.