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Computational modelling for improved pretreatment of waste for ethanol and biogas production

The goal of this project is to use computational methods to identify and understand the chemistry that governs the decomposition of waste materials. Initial focus will be on lignocellulosic materials that can be found in, for example, paper tubes and cotton-based wastes. In the longer term these studies will be extended to keratin containing materials that can be found in, for example, feathers. These computational studies will be performed in close collaboration with current experimental work at the School of Engineering that uses these materials. This will allow for knowledge-based (instead of resource intensive) improvement of the decomposition of waste materials that can then be used for more efficient production of, for example, renewable energy.

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A major challenge when converting many wastes into energy lies in the pretreatment of the waste, which makes the solid materials accessible to subsequent biological degradation. The chemical structure of the wastes, which include lignocellulose and keratin rich materials, such as those used in the research at the School of Engineering, needs to be broken down before it can be used to obtain energy.

Since very little is known about the decomposition of these structures at the molecular level, a huge variety of methods have been tested and are still being tested to improve the pretreatment.

The computational modelling described in this project proposes to complement, and even replace some of, these resource-intensive studies. That is, we propose to perform molecular level computational studies of waste materials to identify the major barriers (e.g. strong chemical bonds), that hinder theirs decomposition. Since these calculations will be done in close collaboration with experimental studies at the School of Engineering, they will assist in knowledge-based research aimed at optimizing the waste pretreatment step. In Addition, due to our close collaboration with external partners (e.g. Borås Energi & Miljö AB via projects financed by Waste Refinery), this project will improve many of the industrial processes in Sjuhärad region.