No. 26 (2018), Resumos
No. 26 (2018)

Wetting of pristine and functionalized nanocrystalline cellulose

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

Keywords

Cellulose
Molecular dynamics
Hydrophilicity.

How to Cite

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: 21 apr. 2026.
ACM ACS APA ABNT Chicago Harvard IEEE MLA Turabian Vancouver

Download Citation

Endnote/Zotero/Mendeley (RIS) BibTeX

Abstract

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.

PDF
Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

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