Theoretical study of cellulose II nanocrystals with different exposed facets

Abstract Derived from the most abundant natural polymer, cellulose nanocrystal materials have attracted attention in recent decades due to their chemical and mechanical properties. However, still unclear is the influence of different exposed facets of the cellulose nanocrystals on the physicochemica...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Can Leng, Kenli Li, Zean Tian, Yubing Si, Huang Huang, Junfeng Li, Jie Liu, Wei-Qing Huang, Keqin Li
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/0616859b6ce349de84fc38cffd29d6b2
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:0616859b6ce349de84fc38cffd29d6b2
record_format	dspace
spelling	oai:doaj.org-article:0616859b6ce349de84fc38cffd29d6b22021-11-14T12:19:53ZTheoretical study of cellulose II nanocrystals with different exposed facets10.1038/s41598-021-01438-52045-2322https://doaj.org/article/0616859b6ce349de84fc38cffd29d6b22021-11-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-01438-5https://doaj.org/toc/2045-2322Abstract Derived from the most abundant natural polymer, cellulose nanocrystal materials have attracted attention in recent decades due to their chemical and mechanical properties. However, still unclear is the influence of different exposed facets of the cellulose nanocrystals on the physicochemical properties. Herein, we first designed cellulose II nanocrystals with different exposed facets, the hydroxymethyl conformations distribution, hydrogen bond (HB) analysis, as well as the relative structural stability of these models (including crystal facets {A, B, O} and Type-A models vary in size) are theoretically investigated. The results reveal that the HB network of terminal anhydroglucose depends on the adjacent chain’s contact sites in nanocrystals exposed with different facets. Compared to nanocrystals exposed with inclined facet, these exposed with flat facet tend to be the most stable. Therefore, the strategy of tuning exposed crystal facets will guide the design of novel cellulose nanocrystals with various physicochemical properties.Can LengKenli LiZean TianYubing SiHuang HuangJunfeng LiJie LiuWei-Qing HuangKeqin LiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Can Leng Kenli Li Zean Tian Yubing Si Huang Huang Junfeng Li Jie Liu Wei-Qing Huang Keqin Li Theoretical study of cellulose II nanocrystals with different exposed facets
description	Abstract Derived from the most abundant natural polymer, cellulose nanocrystal materials have attracted attention in recent decades due to their chemical and mechanical properties. However, still unclear is the influence of different exposed facets of the cellulose nanocrystals on the physicochemical properties. Herein, we first designed cellulose II nanocrystals with different exposed facets, the hydroxymethyl conformations distribution, hydrogen bond (HB) analysis, as well as the relative structural stability of these models (including crystal facets {A, B, O} and Type-A models vary in size) are theoretically investigated. The results reveal that the HB network of terminal anhydroglucose depends on the adjacent chain’s contact sites in nanocrystals exposed with different facets. Compared to nanocrystals exposed with inclined facet, these exposed with flat facet tend to be the most stable. Therefore, the strategy of tuning exposed crystal facets will guide the design of novel cellulose nanocrystals with various physicochemical properties.
format	article
author	Can Leng Kenli Li Zean Tian Yubing Si Huang Huang Junfeng Li Jie Liu Wei-Qing Huang Keqin Li
author_facet	Can Leng Kenli Li Zean Tian Yubing Si Huang Huang Junfeng Li Jie Liu Wei-Qing Huang Keqin Li
author_sort	Can Leng
title	Theoretical study of cellulose II nanocrystals with different exposed facets
title_short	Theoretical study of cellulose II nanocrystals with different exposed facets
title_full	Theoretical study of cellulose II nanocrystals with different exposed facets
title_fullStr	Theoretical study of cellulose II nanocrystals with different exposed facets
title_full_unstemmed	Theoretical study of cellulose II nanocrystals with different exposed facets
title_sort	theoretical study of cellulose ii nanocrystals with different exposed facets
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/0616859b6ce349de84fc38cffd29d6b2
work_keys_str_mv	AT canleng theoreticalstudyofcelluloseiinanocrystalswithdifferentexposedfacets AT kenlili theoreticalstudyofcelluloseiinanocrystalswithdifferentexposedfacets AT zeantian theoreticalstudyofcelluloseiinanocrystalswithdifferentexposedfacets AT yubingsi theoreticalstudyofcelluloseiinanocrystalswithdifferentexposedfacets AT huanghuang theoreticalstudyofcelluloseiinanocrystalswithdifferentexposedfacets AT junfengli theoreticalstudyofcelluloseiinanocrystalswithdifferentexposedfacets AT jieliu theoreticalstudyofcelluloseiinanocrystalswithdifferentexposedfacets AT weiqinghuang theoreticalstudyofcelluloseiinanocrystalswithdifferentexposedfacets AT keqinli theoreticalstudyofcelluloseiinanocrystalswithdifferentexposedfacets
_version_	1718429269407825920

Theoretical study of cellulose II nanocrystals with different exposed facets

Ejemplares similares