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结构化纤维素纳米材料的疏水功能化反应:机制、动力学和计算多尺度模型。

Hydrophobic functionalization reactions of structured cellulose nanomaterials: Mechanisms, kinetics and in silico multi-scale models.

机构信息

Department of Catalysis and Chemical Reaction Engineering, National Institute of Chemistry, Hajdrihova 19, 1000, Ljubljana, Slovenia; Jožef Stefan International Postgraduate School, Jamova Cesta 39, 1000 Ljubljana, Slovenia.

Department of Catalysis and Chemical Reaction Engineering, National Institute of Chemistry, Hajdrihova 19, 1000, Ljubljana, Slovenia; Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna Pot 113, SI-1000, Ljubljana, Slovenia.

出版信息

Carbohydr Polym. 2021 May 1;259:117742. doi: 10.1016/j.carbpol.2021.117742. Epub 2021 Feb 2.

DOI:10.1016/j.carbpol.2021.117742
PMID:33674002
Abstract

Nanoscale-interfaced cellulose nanomaterials are extracted from polysaccharides, which are widely available in nature, biocompatible and biodegradable. Moreover, the latter have a potential to be recycled, upcycled, and formulate therefore a great theoretical predisposition to be used in a number of applications. Nanocrystals, nano-fibrils and nanofibers possess reactive functional groups that enable hydrophobic surface modifications. Analysed literature data, concerning mechanisms, pathways and kinetics, was screened, compared and assessed with regard to the demand of a catalyst, different measurement conditions and added molecule reactions. There is presently only a scarce technique description for carbonOH bond functionalization, considering the elementary chemical steps, sequences and intermediates of these (non)catalytic transformations. The overview of the prevailing basic research together with in silico modelling approach methodology gives us a deeper physical understanding of processes. Finally, to further highlight the applicability of such raw materials, the review of the development in several multidisciplinary fields was presented.

摘要

纳米界面纤维素纳米材料是从多糖中提取的,多糖在自然界中广泛存在,具有生物相容性和可生物降解性。此外,它们还有可能被回收、再利用和再加工,因此具有在许多应用中使用的巨大理论倾向。纳米晶体、纳米原纤维和纳米纤维具有反应性官能团,能够实现疏水性表面改性。对涉及机制、途径和动力学的文献数据进行了筛选、比较和评估,以考虑催化剂的需求、不同的测量条件和添加分子的反应。目前,对于碳-OH 键的功能化,仅有很少的技术描述,而考虑到这些(非)催化转化的基本化学步骤、序列和中间体,则更是如此。对主流基础研究的概述以及计算机建模方法方法为我们提供了对这些过程更深入的物理理解。最后,为了进一步强调这些原材料的适用性,介绍了在几个多学科领域的发展情况。

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Hydrophobic functionalization reactions of structured cellulose nanomaterials: Mechanisms, kinetics and in silico multi-scale models.结构化纤维素纳米材料的疏水功能化反应:机制、动力学和计算多尺度模型。
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