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Interpreting SAXS data recorded on cellulose rich pulps
RISE Research Institutes of Sweden. KTH Royal Institute of Technology, Sweden.
RISE Research Institutes of Sweden, Bioeconomy and Health, Material and Surface Design.ORCID iD: 0000-0002-1341-0266
KTH Royal Institute of Technology, Sweden; DESY, Germany.
KTH Royal Institute of Technology, Sweden.
2022 (English)In: Cellulose, ISSN 0969-0239, E-ISSN 1572-882X, Vol. 29, no 1, p. 117-131Article in journal (Refereed) Published
Abstract [en]

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: [Figure not available: see fulltext.] © 2021, The Author(s).

Place, publisher, year, edition, pages
Springer Science and Business Media B.V. , 2022. Vol. 29, no 1, p. 117-131
Keywords [en]
Cellulose, CP/MAS 13C-NMR, FSP; Pulp, Modelling, SAXS, Autocorrelation, 13C NMR, Autocorrelation functions, Form factors, FSP;, Model method, Modeling, SAXS modeling, Structure factors
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:ri:diva-56937DOI: 10.1007/s10570-021-04291-xScopus ID: 2-s2.0-85118838145OAI: oai:DiVA.org:ri-56937DiVA, id: diva2:1613259
Note

Funding text 1: PT Larsson gratefully acknowledges ‘Stiftelsen Nils och Dorthi Troëdssons forskningsfond’ for funding this project by granting the application 943/18, Development of interpretation models for Small Angle X-ray Scattering measurements of cellulose materials.; Funding text 2: P.T.L.: Idea, application for funding, planning of work, sample selection and supply, programming, and program development, performing numerical simulations, writing manuscript. J.S.-S.: experimental work, FSP, scattering and CP/MASC-NMR measurements and post-acquisition processing of data. S.R.: Scientific discussions during theoretical development and discussions of simulation results, input on manuscript. D.S.: Scientific discussions during theoretical development and discussions of simulation results, input on manuscript. 13; Funding text 3: Open access funding provided by RISE Research Institutes of Sweden. ‘Stiftelsen Nils och Dorthi Troëdssons forskningsfond’ are gratefully acknowledged for funding; application 943/18, Development of interpretation models for Small Angle x-ray Scattering measurements of cellulose materials.

Available from: 2021-11-22 Created: 2021-11-22 Last updated: 2023-05-22Bibliographically approved

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Stevanic Srndovic, Jasna

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