Diffraction from Model Crystals

Although calculating X-ray diffraction patterns from atomic coordinates of a crystal structure is a widely available capability, calculation from non-periodic arrays of atoms has not been widely applied to cellulose.  Non-periodic arrays result from modeling studies that, even though started with atomic coordinates in periodic arrays, degenerate into coordinates that do not retain exact crystallinity.  Being able to calculate the diffraction pattern enables comparison with the observed patterns from practical samples such as cotton fibers to attempt to understand the true nature of the cellulose in that environment.