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dc.contributor.CRUESPUNIVERSIDADE DE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authoremailskaf@iqm.unicamp.brpt_BR
dc.typeArtigopt_BR
dc.titleCellulose Aggregation Under Hydrothermal Pretreatment Conditionsen
dc.contributor.authorSilveirapt_BR
dc.contributor.authorRodrigo L.; Stoyanovpt_BR
dc.contributor.authorStanislav R.; Kovalenkopt_BR
dc.contributor.authorAndriy; Skafpt_BR
dc.contributor.authorMunir S.pt_BR
unicamp.authorSkaf, Munir S.] Univ Estadual Campinas, Inst Chem, Caixa Postal 6154, BR-13083970 Campinas, SP, Brazilpt_BR
unicamp.author.external[Silveira, Rodrigo L.pt_BR
unicamp.author.external[Stoyanov, Stanislav R.pt_BR
unicamp.author.externalKovalenko, Andriy] Natl Inst Nanotechnol, 11421 Saskatchewan Dr NW, Edmonton, AB T6G 2M9, Canadapt_BR
unicamp.author.external[Stoyanov, Stanislav R.] Univ Alberta, Dept Chem & Mat Engn, 9107 116 St, Edmonton, AB T6G 2V4, Canadapt_BR
unicamp.author.external[Stoyanov, Stanislav R.pt_BR
unicamp.author.externalKovalenko, Andriy] Univ Alberta, Dept Mech Engn, 4-9 Mech Engn Bldg, Edmonton, AB T6G 2G8, Canadapt_BR
unicamp.author.external[Stoyanov, Stanislav R.] Nat Resources Canada, CanmetENERGY Devon, 1 Oil Patch Dr, Devon, AB T9G 1A8, Canadapt_BR
dc.description.abstractCellulose, the most abundant biopolymer on Earth, represents a resource for sustainable production of biofuels. Thermochemical treatments make lignocellulosic biomaterials more amenable to depolymerization by exposing cellulose microfibrils to enzymatic or chemical attacks. In such treatments, the solvent plays fundamental roles in biomass modification, but the molecular events underlying these changes are still poorly understood. Here, the 3D-RISM-KH molecular theory of solvation has been employed to analyze the role of water in cellulose aggregation under different thermodynamic conditions. The results show that, under ambient conditions, highly structured hydration shells around cellulose create repulsive forces that protect cellulose microfibrils from aggregating. Under hydrothermal pretreatment conditions, however, the hydration shells lose structure, and cellulose aggregation is favored. These effects are largely due to a decrease in cellulose water interactions relative to those at ambient conditions, so that cellulose cellulose attractive interactions become prevalent. Our results provide an explanation to the observed increase in the lateral size of cellulose crystallites when biomass is subject to pretreatments and deepen the current understanding of the mechanisms of biomass modification.en
dc.relation.ispartofBiomacromoleculespt_BR
dc.publisherAmer Chemical Socpt_BR
dc.publisherWashingtonpt_BR
dc.date.issued2016pt_BR
dc.date.monthofcirculationagospt_BR
dc.identifier.citationBiomacromolecules. Amer Chemical Soc, v. 17, p. 2582 - 2590, 2016.pt_BR
dc.language.isoEnglishpt_BR
dc.description.volume17pt_BR
dc.description.issuenumber8pt_BR
dc.description.firstpage2582pt_BR
dc.description.lastpage2590pt_BR
dc.rightsfechadopt_BR
dc.sourceWOSpt_BR
dc.identifier.issn1525-7797pt_BR
dc.identifier.eissn1526-4602pt_BR
dc.identifier.wosidWOS:000381231600009pt_BR
dc.identifier.doi10.1021/acs.biomac.6b00603pt_BR
dc.identifier.urlhttp://pubs-acs-org.ez88.periodicos.capes.gov.br/doi/abs/10.1021/acs.biomac.6b00603pt_BR
dc.description.sponsorshipSao Paulo Research Foundation FAPESP [2013/08293-7, 2014/10448-1]pt_BR
dc.description.sponsorshipNatural Science and Engineering Research Council of Canada (NSERC)pt_BR
dc.description.sponsorshipNational Research Council of Canada (NRC)pt_BR
dc.description.sponsorship1Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.date.available2017-11-13T13:22:18Z-
dc.date.accessioned2017-11-13T13:22:18Z-
dc.description.provenanceMade available in DSpace on 2017-11-13T13:22:18Z (GMT). No. of bitstreams: 1 000381231600009.pdf: 2536116 bytes, checksum: b15181788e5872d256d588ec0d2c23ef (MD5) Previous issue date: 2016en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/327860-
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