Computational studies of cellulose pretreatment and regeneration using NMMO

The goal of the project is to use computational methods to identify and understand interactions between NMMO, water and cellulose, and how these govern cellulose dissolution during pretreatment and regeneration.

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N-Methylmorpholine-N-oxide (NMMO) is an environmentally friendly chemical that has, in recent years, been used in two processes that are relevant to research and development in Sjuhärad region. The first is the pretreatment of cellulosic waste, which is required for efficient conversion to biofuels. The second is the regeneration of cellulosic materials, such as those obtained from forestry, so that these materials can be used to produce textiles. Fibers made from regenerated cellulose can be used, for example, as the carrier material for smart textiles.

The present project aims at deepening our knowledge of the mechanisms of cellulose pretreatment and regeneration using NMMO so that these processes can be further optimized. A deeper understanding at the molecular level may also lead to the identification may also lead to the identification of new chemicals that are even better for cellulose pretreatment and regeneration.