Theoretical study of cellulose II nanocrystals with different exposed facets

Can Leng; Kenli Li; Zean Tian; Yubing Si; Huang Huang; Junfeng Li; Jie Liu; Wei-Qing Huang; Keqin Li

doi:10.1038/s41598-021-01438-5

Theoretical study of cellulose II nanocrystals with different exposed facets

Sci Rep. 2021 Nov 8;11(1):21871. doi: 10.1038/s41598-021-01438-5.

Authors

Can Leng^{1

2

3}, Kenli Li^{3

4}, Zean Tian⁵, Yubing Si⁶, Huang Huang³, Junfeng Li⁷, Jie Liu^{1

2}, Wei-Qing Huang⁸, Keqin Li^{9

10}

Affiliations

¹ Science and Technology on Parallel and Distributed Processing Laboratory, National University of Defense Technology, Changsha, 410073, China.
² Laboratory of Software Engineering for Complex Systems, National University of Defense Technology, Changsha, 410073, China.
³ National Supercomputer Center in Changsha, Changsha, 410082, China.
⁴ College of Computer Science and Electronic Engineering, Hunan University, Changsha, 410082, China.
⁵ College of Computer Science and Electronic Engineering, Hunan University, Changsha, 410082, China. tianzean@hnu.edu.cn.
⁶ College of Chemistry, Zhengzhou University, Zhengzhou, 450001, China. ybsi@zzu.edu.cn.
⁷ College of Chemistry and Chemical Engineering, and Henan Key Laboratory of Function-Oriented Porous Materials, Luoyang Normal University, Luoyang, 471934, China.
⁸ Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha, 410082, China.
⁹ College of Computer Science and Electronic Engineering, Hunan University, Changsha, 410082, China. lik@newpaltz.edu.
¹⁰ Department of Computer Science, State University of New York, New Paltz, NY, 12561, USA. lik@newpaltz.edu.

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.

Publication types

Research Support, Non-U.S. Gov't

Abstract

Publication types

Grants and funding