Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

Journal Article · Fri Oct 14 00:00:00 EDT 2016 · Journal of Applied Crystallography (Online)

DOI:https://doi.org/10.1107/S1600576716013297· OSTI ID:1335575

Zhang, Yan ^[1]; Inouye, Hideyo ^[1]; Crowley, Michael ^[2]; Yu, Leiming ^[1]; Kaeli, David ^[1]; Makowski, Lee ^[1]

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1. Northeastern Univ., Boston, MA (United States)
2. National Renewable Energy Lab. (NREL), Golden, CO (United States)

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debye formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. As a result, this algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.

• Research Organization: National Renewable Energy Lab. (NREL), Golden, CO (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Direct Catalytic Conversion of Biomass to Biofuels (C3Bio)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC36-08GO28308; SC000997
• OSTI ID: 1335575
• Report Number(s): NREL/JA-2700-67564; JACGAR
• Journal Information: Journal of Applied Crystallography (Online), Vol. 49, Issue 6; ISSN 1600-5767
• Publisher: International Union of Crystallography
• Country of Publication: United States
• Language: English

Related Subjects

09 BIOMASS FUELS
diffraction pattern simulation
cellulose fibrils
pair-distance quantization
biomass fuels
algorithms