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 | Acesso ao texto completo restrito à biblioteca da Embrapa Agroenergia. Para informações adicionais entre em contato com cnpae.biblioteca@embrapa.br. |
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Registro Completo |
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Biblioteca(s): |
Embrapa Agroenergia. |
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Data corrente: |
03/06/2019 |
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Data da última atualização: |
18/11/2019 |
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Tipo da produção científica: |
Artigo em Periódico Indexado |
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Autoria: |
BREGADO, J. L.; SECCHI, A. R.; TAVARES, F. W.; RODRIGUES, D. de S.; GAMBETTA, R. |
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Afiliação: |
Jurgen Lange Bregado, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brasil; Argimiro Resende Secchi, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brasil; Frederico Wanderley Tavares, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brasil; DASCIANA DE SOUSA RODRIGUES, CNPAE; ROSSANO GAMBETTA, CNPAE. |
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Título: |
Amorphous paracrystalline structures from native crystalline cellulose: a molecular dynamics protocol. |
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Ano de publicação: |
2019 |
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Fonte/Imprenta: |
Fluid Phase Equilibria, v. 491, p.56-76, 2019. |
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Idioma: |
Inglês |
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Conteúdo: |
Cellulose amorphization is a suitable process that allows greater accessibility of cellulolytic enzymes to glycosidic bonds of cellulose, thus improving the yield of bioethanol obtained from lignocellulosic biomass. In a theoretical framework, we demonstrated the amorphization process of two cellulose allomorphs (Ia, Ib) using a new Molecular Dynamics (MD) protocol at high temperatures. At 700 K, in the high-temperature molten phase, these allomorphs showed the formation of structures with quite amorphous-shell and slightly paracrystalline-core (Am-Par structures) when the degree of polymerization is increased. Applying different characterization methods, we confirmed that Am-Par structures were similar at 700 K, as well as over a temperature ranging from 680 K to 380 K. This confirmation was based on low density of intra-chain hydrogen bonds (HBs), the absence of bands in the region of 3330 e3470 cm1 corresponding to such HBs in the simulated IR, low values of the lateral order index calculated from IR, Q4 and Q6 values close to zero, loss of long-range ordering observed in radial distribution functions, total destruction of crystal unit cell corroborated by X-ray diffraction, and similarity between probability density distribution of dihedral angle j with that computed for completely amorphous cellulose. Nonetheless, as revealed by X-ray diffraction results, this protocol seems to provide more crystalline structures starting from cellulose microfibrils having a polymerization degree higher than 10. MenosCellulose amorphization is a suitable process that allows greater accessibility of cellulolytic enzymes to glycosidic bonds of cellulose, thus improving the yield of bioethanol obtained from lignocellulosic biomass. In a theoretical framework, we demonstrated the amorphization process of two cellulose allomorphs (Ia, Ib) using a new Molecular Dynamics (MD) protocol at high temperatures. At 700 K, in the high-temperature molten phase, these allomorphs showed the formation of structures with quite amorphous-shell and slightly paracrystalline-core (Am-Par structures) when the degree of polymerization is increased. Applying different characterization methods, we confirmed that Am-Par structures were similar at 700 K, as well as over a temperature ranging from 680 K to 380 K. This confirmation was based on low density of intra-chain hydrogen bonds (HBs), the absence of bands in the region of 3330 e3470 cm1 corresponding to such HBs in the simulated IR, low values of the lateral order index calculated from IR, Q4 and Q6 values close to zero, loss of long-range ordering observed in radial distribution functions, total destruction of crystal unit cell corroborated by X-ray diffraction, and similarity between probability density distribution of dihedral angle j with that computed for completely amorphous cellulose. Nonetheless, as revealed by X-ray diffraction results, this protocol seems to provide more crystalline structures starting from cellulose microfibrils having a polymerizat... Mostrar Tudo |
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Palavras-Chave: |
Amorphization; CHARMM force field; Crystallinity; Thermal treatment. |
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Thesaurus Nal: |
Molecular dynamics. |
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Categoria do assunto: |
-- |
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Marc: |
LEADER 02211naa a2200229 a 4500
001 2109595
005 2019-11-18
008 2019 bl uuuu u00u1 u #d
100 1 $aBREGADO, J. L.
245 $aAmorphous paracrystalline structures from native crystalline cellulose$ba molecular dynamics protocol.$h[electronic resource]
260 $c2019
520 $aCellulose amorphization is a suitable process that allows greater accessibility of cellulolytic enzymes to glycosidic bonds of cellulose, thus improving the yield of bioethanol obtained from lignocellulosic biomass. In a theoretical framework, we demonstrated the amorphization process of two cellulose allomorphs (Ia, Ib) using a new Molecular Dynamics (MD) protocol at high temperatures. At 700 K, in the high-temperature molten phase, these allomorphs showed the formation of structures with quite amorphous-shell and slightly paracrystalline-core (Am-Par structures) when the degree of polymerization is increased. Applying different characterization methods, we confirmed that Am-Par structures were similar at 700 K, as well as over a temperature ranging from 680 K to 380 K. This confirmation was based on low density of intra-chain hydrogen bonds (HBs), the absence of bands in the region of 3330 e3470 cm1 corresponding to such HBs in the simulated IR, low values of the lateral order index calculated from IR, Q4 and Q6 values close to zero, loss of long-range ordering observed in radial distribution functions, total destruction of crystal unit cell corroborated by X-ray diffraction, and similarity between probability density distribution of dihedral angle j with that computed for completely amorphous cellulose. Nonetheless, as revealed by X-ray diffraction results, this protocol seems to provide more crystalline structures starting from cellulose microfibrils having a polymerization degree higher than 10.
650 $aMolecular dynamics
653 $aAmorphization
653 $aCHARMM force field
653 $aCrystallinity
653 $aThermal treatment
700 1 $aSECCHI, A. R.
700 1 $aTAVARES, F. W.
700 1 $aRODRIGUES, D. de S.
700 1 $aGAMBETTA, R.
773 $tFluid Phase Equilibria$gv. 491, p.56-76, 2019.
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Registro original: |
Embrapa Agroenergia (CNPAE) |
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| Registros recuperados : 75 | |
| 2. |  | RODRIGUES, D. de S. Processos bioquímicos. In: VAZ JUNIOR, S. (Ed.). Biomassa para química verde. Brasília, DF: Embrapa Agroenergia, 2013. p. 111-137.| Tipo: Capítulo em Livro Técnico-Científico |
| Biblioteca(s): Embrapa Agroenergia. |
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| 11. | | SCHULTZ, E. L.; RODRIGUES, A.; MENDES, T. D.; RODRIGUES, D. de S.; DAMASO, M. C. T. Aproveitamento do bagaço de cana-de-açúcar para obtenção de açúcares fermentecíveis por hidrólise enzimática. In: SEMINÁRIO BRASILEIRO DE TECNOLOGIA ENZIMÁTICA - ENZITEC, 11., 2014, Rio de Janeiro, RJ. [Para um mundo sustentável: resumos...]. [S.l: s.n], 2014. Não paginado.| Tipo: Resumo em Anais de Congresso |
| Biblioteca(s): Embrapa Agroenergia. |
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| 13. | | COSTA, F. K. C. da; RODRIGUES, D. de S.; MENDES, T. D.; GAMBETTA, R. Produção de celulases por Trichoderma harzianum a partir de distintas fontes de celulose. In: ENCONTRO DE PESQUISA E INOVAÇÃO DA EMBRAPA AGROENERGIA, 7., 2023, Brasília, DF. Anais... Brasília, DF: Embrapa Agroenergia, 2023. p. 173-177.| Tipo: Artigo em Anais de Congresso |
| Biblioteca(s): Embrapa Agroenergia. |
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| 16. | | LANGE, J.; RESENDE, A.; WANDERLEY, F.; RODRIGUES, D. de S.; GAMBETTA, R. A molecular dynamic protocol to study deconstruction of crystalline cellulose systems at high temperatures. In: WORLD CONGRESS OF ENGINEERING, 10., 2017, London, UK. [Proceedings ...]. Hong Kong: International Association of Engineers, 2017. Não paginado.| Tipo: Resumo em Anais de Congresso |
| Biblioteca(s): Embrapa Agroenergia. |
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| 17. | | BRASIL, V. C. B.; MENDES, T. D.; DAMASO, M. C. T.; RODRIGUES, D. de S. Imobilização de celulases para aplicação na hidrólise de bagaço de cana-de-açúcar In: SIMPÓSIO NACIONAL DE BIOPROCESSOS, 20.; SIMPÓSIO DE HIDRÓLISE ENZIMÁTICA DE BIOMASSA, 11., 2015, Fortaleza, CE. [Anais ...]. São Paulo: Associação Brasileira de Engenharia Química, 2015.| Tipo: Artigo em Anais de Congresso |
| Biblioteca(s): Embrapa Agroenergia. |
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| 18. | | SIMPLICIO, E. da S.; RODRIGUES, D. de S.; SILVA, F. M.; VALADARES, L. F. Isolamento e caracterização de nanofibras de celulose de engaços de dendê obtidas por hidrólise enzimática. In: ENCONTRO DE PESQUISA E INOVAÇÃO DA EMBRAPA AGROENERGIA, 3., 2016, Brasília, DF. Anais ... Brasília, DF: Embrapa, 2016. p. 174-181.| Tipo: Artigo em Anais de Congresso |
| Biblioteca(s): Embrapa Agroenergia. |
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| 20. | | ROMERA, C. M.; RODRIGUES, D. de S.; GAMBETTA, R.; MENDES, T. D. Efeito de glicose, ácido glicônico e sais sobre o desempenho de celulases. In: ENCONTRO DE PESQUISA E INOVAÇÃO DA EMBRAPA AGROENERGIA, 7., 2023, Brasília, DF. Anais... Brasília, DF: Embrapa, 2023. p. 103-107.| Tipo: Artigo em Anais de Congresso |
| Biblioteca(s): Embrapa Agroenergia. |
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| Registros recuperados : 75 | |
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| Nenhum registro encontrado para a expressão de busca informada. |
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