000086299 001__ 86299
000086299 005__ 20200616135721.0
000086299 0247_ $$2doi$$a10.1007/s10570-018-2166-8
000086299 0248_ $$2sideral$$a109612
000086299 037__ $$aART-2018-109612
000086299 041__ $$aeng
000086299 100__ $$aSáenz Ezquerro, C.
000086299 245__ $$aA molecular dynamics model to measure forces between cellulose fibril surfaces: on the effect of non-covalent polyelectrolyte adsorption
000086299 260__ $$c2018
000086299 5060_ $$aAccess copy available to the general public$$fUnrestricted
000086299 5203_ $$aThis 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.].
000086299 536__ $$9info:eu-repo/grantAgreement/ES/DGA/FSE$$9info:eu-repo/grantAgreement/ES/MINECO/RTC-2014-2817-5
000086299 540__ $$9info:eu-repo/semantics/openAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/
000086299 590__ $$a3.917$$b2018
000086299 591__ $$aMATERIALS SCIENCE, PAPER & WOOD$$b1 / 21 = 0.048$$c2018$$dQ1$$eT1
000086299 591__ $$aPOLYMER SCIENCE$$b10 / 86 = 0.116$$c2018$$dQ1$$eT1
000086299 591__ $$aMATERIALS SCIENCE, TEXTILES$$b2 / 24 = 0.083$$c2018$$dQ1$$eT1
000086299 592__ $$a0.916$$b2018
000086299 593__ $$aPolymers and Plastics$$c2018$$dQ1
000086299 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/acceptedVersion
000086299 700__ $$0(orcid)0000-0002-1297-3446$$aCrespo Miñana, C.
000086299 700__ $$0(orcid)0000-0001-6906-9143$$aIzquierdo, S.$$uUniversidad de Zaragoza
000086299 700__ $$aLaspalas, M.
000086299 7102_ $$15001$$2600$$aUniversidad de Zaragoza$$bDpto. Ciencia Tecnol.Mater.Fl.$$cÁrea Mecánica de Fluidos
000086299 773__ $$g26 (2018), 1449 – 1466$$pCellulose$$tCELLULOSE$$x0969-0239
000086299 8564_ $$s1218369$$uhttps://zaguan.unizar.es/record/86299/files/texto_completo.pdf$$yPostprint
000086299 8564_ $$s29260$$uhttps://zaguan.unizar.es/record/86299/files/texto_completo.jpg?subformat=icon$$xicon$$yPostprint
000086299 909CO $$ooai:zaguan.unizar.es:86299$$particulos$$pdriver
000086299 951__ $$a2020-06-16-13:49:53
000086299 980__ $$aARTICLE