86299 20200616135721.0 doi 10.1007/s10570-018-2166-8 sideral 109612 ART-2018-109612 eng Sáenz Ezquerro, C. A molecular dynamics model to measure forces between cellulose fibril surfaces: on the effect of non-covalent polyelectrolyte adsorption 2018 Access copy available to the general public Unrestricted This study describes the development of representative models of cellulose fibril surface (CFS) as a first approximation to the study of the molecular interactions that are developed between cellulose fibres. In order to assess its sensitivity and representativeness towards the main factors affecting the bonding properties at the fibre scale, these models were non-covalently surface modified with two types of polyelectrolytes, sodium carboxymethyl cellulose (CMC–ONa) and a cationic polyacrylamide (CPAM). From the analysis of pair correlation functions (g(r)) it was possible to assess the main interactions of adsorption of polyelectrolytes towards the (1–10) hydrophilic cellulose, which were due to electrostatic interactions coupled with hydrogen bonding. Besides, the bond strength between fibril surfaces through the (100) hydrophobic surface was calculated from pull out simulations (using steered molecular dynamics). Using a rate of change of force of 0.159 nN ps-1, the calculated bond strength for the neat CFS model (nanometer scale) was two to three orders of magnitude higher than the experimental values observed at the fibre scale (micrometer scale). The results for the polyelectrolyte modified setups supported the validity of the CFS models to reproduce the expected behavior of inter-fibre joints in terms of the specific bond strength and the relative bonded area at the fibre scale in cellulose materials, and thereby the CFS models are a suitable complement, in conjunction with other techniques, for the systematic study of the effect (in qualitative terms) of chemical or physical factors on the bond strength properties of cellulosic materials. Graphical abstract: [Figure not available: see fulltext.]. info:eu-repo/grantAgreement/ES/DGA/FSE info:eu-repo/grantAgreement/ES/MINECO/RTC-2014-2817-5 info:eu-repo/semantics/openAccess All rights reserved http://www.europeana.eu/rights/rr-f/ 3.917 2018 MATERIALS SCIENCE, PAPER & WOOD 1 / 21 = 0.048 2018 Q1 T1 POLYMER SCIENCE 10 / 86 = 0.116 2018 Q1 T1 MATERIALS SCIENCE, TEXTILES 2 / 24 = 0.083 2018 Q1 T1 0.916 2018 Polymers and Plastics 2018 Q1 info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion (orcid)0000-0002-1297-3446 Crespo Miñana, C. (orcid)0000-0001-6906-9143 Izquierdo, S. Universidad de Zaragoza Laspalas, M. 5001 600 Universidad de Zaragoza Dpto. Ciencia Tecnol.Mater.Fl. Área Mecánica de Fluidos 26 (2018), 1449 – 1466 Cellulose CELLULOSE 0969-0239 1218369 http://zaguan.unizar.es/record/86299/files/texto_completo.pdf Postprint 29260 http://zaguan.unizar.es/record/86299/files/texto_completo.jpg?subformat=icon icon Postprint oai:zaguan.unizar.es:86299 articulos driver 2020-06-16-13:49:53 ARTICLE