Abstract
A simulation method was developed for modelling SAXS data recorded on cellulose rich pulps. The modelling method is independent of the establishment of separate form factors and structure factors and was used to model SAXS data recorded on dense samples. An advantage of the modelling method is that it made it possible to connect experimental SAXS data to apparent average sizes of particles and cavities at different sample solid contents. Experimental SAXS data could be modelled as a superposition of a limited number of simulated intensity components and gave results in qualitative agreement with CP/MAS 13C-NMR data recorded on the same samples. For the water swollen samples, results obtained by the SAXS modelling method and results obtained from CP/MAS 13C-NMR measurements, agreed on the ranking of particle sizes in the different samples. The SAXS modelling method is dependent on simulations of autocorrelation functions and the time needed for simulations could be reduced by rescaling of simulated correlation functions due to their independence of the choice of step size in real space. In this way an autocorrelation function simulated for a specific sample could be used to generate SAXS intensity profiles corresponding to all length scales for that sample and used for efficient modelling of the experimental data recorded on that sample.Graphical abstract
Highlights
Small Angle X-ray Scattering (SAXS) is a versatile technique that can be used to obtain quantitative measurements of the nanostructure in cellulose containing samples (Jakob et al 1994, 1996; Fratzl 2003; Keckes et al 2003; Penttilaet al. 2019)
Small angle X-ray data was recorded on dry and water swollen samples and the recorded SAXS data was modelled using a simulation model described in detail in the Supplementary Information (SI)
Experimental SAXS data, from cellulose rich pulps, could be modelled using a limited number of simulated intensity components, and gave results, including apparent average particle sizes (AAPS), in qualitative agreement with CP/magic angle spinning (MAS) 13C-NMR data recorded on the same samples
Summary
Small Angle X-ray Scattering (SAXS) is a versatile technique that can be used to obtain quantitative measurements of the nanostructure in cellulose containing samples (Jakob et al 1994, 1996; Fratzl 2003; Keckes et al 2003; Penttilaet al. 2019). Starting from a conceptual model representing the main features of a cellulose-rich fibre wall with abundant interactions between fibrils, SAXS intensity profiles were simulated for different particle and pore sizes.
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