Understanding Cellulose Through Molecular Simulation and Electron Tomography

Conference · Tue Jan 01 00:00:00 EST 2013

OSTI ID:1087198

Matthews, J.

High-resolution cellulose crystal structures have been determined from diffraction experiments using large diameter microfibrils as the sample material. However, cellulose microfibrils in plants are much smaller in diameter, and are more difficult to directly examine experimentally. Molecular dynamics simulation combined with quantum chemical calculations can help to elucidate the structure and dynamics of small diameter cellulose microfibrils. These simulation techniques also aid in the interpretation of electron tomography volumetric structural data from maize cell walls, where pretreatment with dilute acid or ammonia reveals microfibril geometry.

• Research Organization: National Renewable Energy Lab. (NREL), Golden, CO (United States)
• Sponsoring Organization: USDOE Office of Science, Basic Energy Sciences
• DOE Contract Number: AC36-08GO28308
• OSTI ID: 1087198
• Resource Relation: Conference: American Chemical Society. Abstracts of Papers of the 245th ACS National Meeting, 7-11 April 2013, New Orleans, Louisiana; Related Information: Abstract No. CELL-42
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
59 BASIC BIOLOGICAL SCIENCES
Chemical and Biosciences