期刊
JOURNAL OF APPLIED CRYSTALLOGRAPHY
卷 49, 期 -, 页码 2244-2248出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600576716013297
关键词
diffraction pattern simulation; cellulose fibrils; pair-distance quantization; biomass fuels; algorithms
资金
- Center for Direct Catalytic Conversion of Biomass to Biofuels (C3Bio), an Energy Frontier Research Center - US Department of Energy, Office of Science, Basic Energy Science [DE-SC0000997]
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. 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.
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