Wetting of pristine and functionalized nanocrystalline cellulose
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 rela...
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| Format: | Online |
| Language: | English |
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Universidade Estadual de Campinas
2019
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| Online Access: | https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/897 |
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| author | Trentin, Lucas Nascimento Skaf, Munir Salomao |
| author_facet | Trentin, Lucas Nascimento Skaf, Munir Salomao |
| author_sort | Trentin, Lucas Nascimento |
| collection | Portal de Eventos Científicos da UNICAMP |
| container_reference | Revista dos Trabalhos de Iniciação Científica da UNICAMP; n. 26 (2018): Congresso de Iniciação Científica Unicamp |
| description | 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. |
| first_indexed | 2025-10-08T13:52:31Z |
| format | Online |
| id | ojs-article-897 |
| institution | Universidade Estadual de Campinas |
| issn | 2596-1969 |
| language | eng |
| last_indexed | 2025-10-08T13:52:31Z |
| publishDate | 2019 |
| publisher | Universidade Estadual de Campinas |
| record_format | ojs |
| spelling | ojs-article-8972025-09-26T14:32:30Z Wetting of pristine and functionalized nanocrystalline cellulose Trentin, Lucas Nascimento Skaf, Munir Salomao Cellulose Molecular dynamics Hydrophilicity. 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. Universidade Estadual de Campinas 2019-02-12 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Artigo de convidado application/pdf https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/897 10.20396/revpibic262018897 Revista dos Trabalhos de Iniciação Científica da UNICAMP; n. 26 (2018): Congresso de Iniciação Científica Unicamp 2596-1969 eng https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/897/967 Copyright (c) 2019 Lucas Nascimento Trentin, Munir Salomao Skaf http://creativecommons.org/licenses/by/4.0 |
| spellingShingle | Trentin, Lucas Nascimento Skaf, Munir Salomao Cellulose Molecular dynamics Hydrophilicity. Wetting of pristine and functionalized nanocrystalline cellulose |
| title | Wetting of pristine and functionalized nanocrystalline cellulose |
| title_full | Wetting of pristine and functionalized nanocrystalline cellulose |
| title_fullStr | Wetting of pristine and functionalized nanocrystalline cellulose |
| title_full_unstemmed | Wetting of pristine and functionalized nanocrystalline cellulose |
| title_short | Wetting of pristine and functionalized nanocrystalline cellulose |
| title_sort | wetting of pristine and functionalized nanocrystalline cellulose |
| topic | Cellulose Molecular dynamics Hydrophilicity. |
| url | https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/897 |
| work_keys_str_mv | AT trentinlucasnascimento wettingofpristineandfunctionalizednanocrystallinecellulose AT skafmunirsalomao wettingofpristineandfunctionalizednanocrystallinecellulose |
