XRD simulation of conjugated polymer?

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Ian J Slipper

You are in a circular argument. You cannot simulate a diffractogram (not spectrum) without first knowing the lattice parameters (and atomic co-ordinates).

Mourad Chemek

Hello,

Thanks a Lot Mr Slipper, I obtain XRD spectra of a thin prepared film of RR-P3HT, I would like to khnow is it possible to calculate the lattice parameters of the cristiline part? I found in a paper that joined into this msg it is possible to do a computer moduling but I dont khnow how, can you please help me to found a theoretical tools to calculate the lattice parameter

Thanks and Best Regards

page 72 of that paper:

"The interpretation of the diffraction peaks can be done with the use of the computer modelling discussed in detail in [16]."

references

" [16] W. Luzny, Acta Crystallogr., Sect. B, 51 (1995) 255."