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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Cellulose Aggregation under Hydrothermal Pretreatment Conditions

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Autor(es):
Silveira, Rodrigo L. ; Stoyanov, Stanislav R. ; Kovalenko, Andriy ; Skaf, Munir S.
Número total de Autores: 4
Tipo de documento: Artigo Científico
Fonte: Biomacromolecules; v. 17, n. 8, p. 2582-2590, AUG 2016.
Citações Web of Science: 29
Resumo

Cellulose, 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. (AU)

Processo FAPESP: 14/10448-1 - Aspectos moleculares da arquitetura de paredes celulares de plantas
Beneficiário:Rodrigo Leandro Silveira
Linha de fomento: Bolsas no Brasil - Pós-Doutorado
Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
Beneficiário:Munir Salomao Skaf
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs