research area: chemical sciences

Exascale computing to improve biofuels production

catalytic conversion

Shown is catalytic conversion of a biomass derivative product, 2-propanol, in a zeolite cavity. Credit: NWChemEx, Exascale Computing Project

Molecular processes underlie many aspects of the mission of the US Department of Energy. In particular, control of the molecular processes involved in the production of biomass and the conversion of biomass derivatives to biofuels is critical to developing replacements for fossil fuels.

Tall grasses such as switchgrass and fast-growing trees like poplar can be grown on marginal lands not used for food crops and processed to make biofuels. But to ensure plentiful biomass yields, the response of these crops to drought and other stressors must be controlled at the molecular level.

Molecular processes also control the conversion of biomass into biofuels. Catalysts, such as zeolites, are used to effect this conversion. However, these processes are inefficient, and developing catalytic processes for achieving conversions at lower temperatures and pressures is an unsolved problem. NWChemEx of the Exascale Computing Project will provide computational tools to enable the development of stress-resistant biomass crops and of efficient catalytic processes for conversion of biomass derivatives to biofuels.

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