n. 26 (2018), Resumos
n. 26 (2018)

Wetting of pristine and functionalized nanocrystalline cellulose

Resumos
Publicado 2019-02-12
Lucas Nascimento Trentin
Universidade Estadual de Campinas
Munir Salomao Skaf
Universidade Estadual de Campinas
https://orcid.org/0000-0001-7485-1228
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Palavras-chave

Cellulose
Molecular dynamics
Hydrophilicity.

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TRENTIN, Lucas Nascimento; SKAF, Munir Salomao. Wetting of pristine and functionalized nanocrystalline cellulose. Revista dos Trabalhos de Iniciação Científica da UNICAMP, Campinas, SP, n. 26, 2019. DOI: 10.20396/revpibic262018897. Disponível em: https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/897. Acesso em: 18 mar. 2026.
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Resumo

Molecular dynamic simulations were used to investigate the wetting behavior of nanocrystalline cellulose allomorphs. Three 40ns independent MD simulations using CHARMM force field gave droplet profiles, whose contact angles were obtained with LBADSA plugin for ImageJ. Surface hydrophilicity was related to hydroxyl group availability for hydrogen bonding. Oxidation of C6 hydroxyl groups significantly boosts surface hydrophilicity, and even low levels of modification (~7%) leads to contact angles close to zero degrees. These data can be useful for biotechnological applications.

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Este trabalho está licenciado sob uma licença Creative Commons Attribution 4.0 International License.

Copyright (c) 2019 Lucas Nascimento Trentin, Munir Salomao Skaf