Intelligence in Processes, Advanced Catalysts and Solvents

Projects of the iPRACS research group

Ongoing projects

Past projects

A structured methodology for NADES selection and formulation for enzymatic reactions. 01/10/2019 - 30/09/2022

Abstract

Natural deep eutectic solvents (NADES) show great promise as media for enzymatic reactions in sectors where (bio)compatibility with natural or medical products is a must. Whereas in theory they can be tailored to the envisioned reaction, ensuring optimized yields, to date the knowledge is predominantly empirical, with some mechanistic reports giving a fragmented view at best. Therefore, even merely explaining experimental observations is not straightforward, let alone making predictions. This doctoral study aims at building a structured, holistic understanding of the effect of NADES media on enzymatic reactions, whereby effects on solubility, solvation, viscosity, inhibition and denaturation will be distinguished. The solubility, solvation energy and viscosity will be predicted by first principles and molecular dynamics calculations, serving as input for a group contribution model using machine learning. Experiments will train and validate the model, and learnings from observed reaction kinetics will be further benchmarked against molecular dynamics calculations of enzyme structures and interactions in NADES. Structural changes of the enzyme will be demonstrated using Raman optical activity spectroscopy. The combination of these methods ensures fundamental knowledge acquisition, while the group contribution model is part of a structured methodology. The findings of this project are transferable to other uses of NADES.

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  • Research Project

CycloPUR – Fundamental insights in reversible polymerization of polyurethanes. 01/07/2019 - 31/12/2020

Abstract

Polyurethanes (PU) are versatile group of polymers, being used increasingly in diverse applications; for instance in mattresses, building foams, automotive and adhesives. PU is a cross-linked polycondensation polymer, in which polyols (polyhydroxyl alcohols) react with highly reactive diisocyanates. As a thermoset (they do not have a melting point), PU is difficult to recycle, and the current state-of-the-art mechanical recycling results in low-value materials. Nonetheless, chemolysis (chemical depolymerization) has been explored since decades as an alternative, yet was only commercially developed for polyol recovery. The absence of a working technology for recovery of diisocyanate derivatives is largely due to the complexity of these molecules, and a lack of knowledge regarding their chemical fate in a chemolysis process. The proposed STIMPRO aims at understanding how various isocyanate derivatives are formed, and how they react upon alcoholysis, by experiments using model monomers. This knowledge, together with experimental and computational insights in mixing/solubility, will be exploited to create a bottom-up chemolysis process for model polyurethanes. The outcome of the proposed study will be used in subsequent chemolysis of realistic waste polyurethanes, with recovery of both monomers as significant technological novelty. Additionally, the resulting knowledge may be transferred in the future formulation of new polyurethanes with biobased alternative monomers

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  • Research Project

P2PC: Plasics to Precious Chemicals. 01/05/2019 - 31/10/2022

Abstract

The P2PC project aspires to cope with the urgent issue of plastics waste management. The project targets the challenge of increasing plastic waste volumes and diversity on the one hand, as well as the establishment of circular material schemes instead of value destruction. The most important premise of P2PC is that by pyrolysis, plastic waste that is currently being burned or landfilled can be a source of diverse chemical building blocks, the so-called "precious chemicals". Its target, in other words, is to turn plastic waste into value. This way, P2PC can be considered as the next step in Flanders' efforts to lead the global effort in tackling the challenge of waste plastics.

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  • Research Project

Enzymatic reactions in NADES as new green media: activity and substrate/product solvation effects. 01/07/2018 - 31/12/2019

Abstract

This proposal aims at demonstrating the suitability and elucidating the effect of new green solvent media, natural deep eutectic solvents (NADES), on enzymatic reactions. NADES are eutectic mixtures of two or more biological primary metabolites (saccharides, amino and other organic acids, polyols, urea, choline) that are liquid at or slightly above room temperature, due to networking hydrogen bond interactions. Although they have been investigated earlier as green extraction media, reports on their use for enzymatic reactions are limited. For the first time, we will investigate their influence on enzymatic reactions by disaggregating the following effects: solvation energy, mass transfer in bulk and enzyme-substrate-intermediates stability. A well-known enzymatic conversion, i.e. deacetylation of a crude mannosylerythritol lipid (MEL) mixture aided by Novozym 435 (a commercial lipase), will be performed in selected NADES as a case example. Although no multi-parametric regression modeling will be done, qualitative (and semi-quantitative) insights will be gathered through coupling parametric solubility modeling (Hansen model, with experimental validation and input) with physicochemical characterization (viscosity, surface tension) of NADES systems, and concentration (substrate, enzyme) and temperature dependent kinetic experiments and modeling. The anticipated outcome of the project is a clear indication of enzymatic performance in fit for purpose NADES, and a breakdown of marginal efficiency change into solvation, activity and mass transfer differences with respect to traditional organic solvent systems.

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  • Research Project

MATTER - Mechanical and thermochemical recycling of mixed plastic waste. 01/05/2018 - 31/10/2020

Abstract

The MATTER-project, a two-year Catalisti-ICON project (2018-2019), wants to evaluate the recycling of mixed (post-consumer) plastic waste streams and to use the generated data to develop a decision supporting framework. Within the MATTER-project, technical and market-based criteria will be developed to support an optimal plastic waste management system. More specifically, the project will focus on the P+ fraction (all plastics packaging waste) of the extended P+MD collection and recycling scheme. Partners from across the whole value chain are included in the project consortium: separation and pretreatment (Indaver and Bulk.ID), mechanical recycling (Borealis and ECO-oh!) and thermochemical recycling (Indaver and Borealis). Sustainability analyses will enable the development of a decision-supporting framework.

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  • Research Project

Innovative (pre)pomace valorization process (IMPROVE). 01/03/2018 - 31/10/2021

Abstract

The ImPrOVE (Innovative (pre)POmace Valorization procEss) project addresses a major European wide agro-related problem: pomace resulting from pressing fruit. This high amount of pomace is considered waste, but contains natural and highly functional compounds. Skin and core of fruit contain protecting and functional molecules: antioxidants, stabilizers, colorants, aromas, fibers with potential in high value applications in cosmetics, diets and, as bio-additives in food and beverages. ImPrOVE aims to fully valorize pomace by using a combination of existing and innovative processes. These should be easy without high energy/cost demands, resulting in access for S(M)E's (economic strategic European targets) with profit redistributed over the whole chain, strengthening Europe's agro and food activities. ImPrOVE will design a generic process flow applicable to most pomace types. Two cases will be studied: Southern European olive pomace and Mid/Northern European apple/pear/cherry/cucumber pomace. Total valorization is achieved in three process clusters: (1) pretreatment of the pomace giving raise to aromas and oil from separated seeds; (2) extraction of high value materials from the pretreated pomace and (3) valorization of the resulting fibrous mass, either directly (functionally designed fibers) or by splitting cellulose-lignin and valorizing both materials physically, enzymatically and/or chemically. An ambitious concept is to use bio-based ionic liquids (BIOILs) or natural deep eutectic solvents (NADES) as extraction liquids advanced green solvents. More ambitious, highly appealing, is to study whether the extraction solution itself can be utilized instead of the isolated and purified ingredients, avoiding some downstream processing. Dermatological and metabolomic tests, (eco)toxicity, biodegradation, LCA, industrial relevance, scalability and economic viability will be sustainably addressed by the European multidisciplinary partner cluster, with academic and industrial members.

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  • Research Project

New functionalized MOFs for catalytic nanoreactor applications. 01/11/2015 - 31/10/2019

Abstract

This project aims to develop so-called "nanoreactors", which can be seen as an approach to heterogenization of homogeneous catalysis. The key idea is to develop self-assembling large-pore Metal Organic Frameworks (MOFs) via modification/optimization of their organic linkers. Starting from already existing networks, the organic linkers will be further functionalized at the side chains in order to couple them with a catalyst. The catalytic activity of the resulting nanoreactors will be demonstrated and their performance compared with the native catalyst in a homogeneous reaction mixture. As the reactors are crystalline, they have very well-defined pore shapes and sizes, the pores are continuous throughout the structure, and very controllable, reproducible and characterizeable. The project bridges the spearheads of "Materials Characterization" and "Sustainable Development".

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  • Research Project