Computational studies of the structural and transport properties of the cellulose–water–amine oxide system

Morrison, G.; Chadwick, Alan V.; Catlow, C. Richard A.

doi:10.1039/b107346j

Cited by 3 publications

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“…Providing microscopic insights into the structure, dynamics and phase behavior of cellulose, hemicellulose and lignin may facilitate breakthroughs in our ability to refine these biomass components. Because cellulose is a crystalline material, it is amenable to molecular modeling with atomistic detail [Morrison, Chadwick et al 2002] by analogy with metals and zeolites. Existing forcefields such as AMBER and CHARMM, used for modeling biomolecules such as proteins and nucleic acids, should be readily applicable to cellulose.…”

Section: Molecular Simulations Of Biomass Componentsmentioning

confidence: 99%

Breaking the Chemical and Engineering Barriers to Lignocellulosic Biofuels: Next Generation Hydroccarbon Biorefineries

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2008

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Next Generation Hydrocarbon Biorefineries 3 rates, and the much smaller process footprints can also lead to lower biofuel costs than are possible using currently available biological pathways for producing cellulosic ethanol. To articulate the essential role of chemistry, chemical catalysis, thermal processing, and engineering in the conversion of lignocellulosic biomass into green gasoline, green diesel and green jet fuel, the National Science Foundation and the Department of Energy convened a workshop entitled "Breaking the Chemical and Engineering Barriers to Lignocellulosic Biofuels" on June 25-26, 2007 in Washington D.C., ancillary to the 2007 ACS Green Chemistry and Engineering Conference. Over 70 participants from 24 academic institutions, 20 petroleum, chemical and biofuel companies, and 7 national laboratories contributed expertise in chemical catalysis, chemistry, petroleum refining, nanotechnology, quantum chemistry, and engineering. This document is the result of that workshop. This roadmap to "Next Generation Hydrocarbon Biorefineries" outlines a number of novel process pathways for biofuels production based on sound scientific and engineering proofs of concept demonstrated in laboratories around the world. Roadmap highlights are as follows: Selective thermal processing of lignocellulosic biomass to produce liquid fuels (bio-oils) in distributed biorefineries (Chapter 1). Utilization of petroleum refining technology for conversion of biomass-derived oxygenates within existing petroleum refineries (Chapter 2).

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Section: Molecular Simulations Of Biomass Componentsmentioning

confidence: 99%