当前位置: X-MOL 学术Cellulose › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
A novel supra coarse-grained model for cellulose
Cellulose ( IF 5.7 ) Pub Date : 2020-03-03 , DOI: 10.1007/s10570-020-03068-y
Aleksandar Y. Mehandzhiyski , Nicolas Rolland , Mohit Garg , Jakob Wohlert , Mathieu Linares , Igor Zozoulenko

Abstract

Cellulose being the most widely available biopolymer on Earth is attracting significant interest from the industry and research communities. While molecular simulations can be used to understand fundamental aspects of cellulose nanocrystal self-assembly, a model that can perform on the experimental scale is currently missing. In our study we develop a supra coarse-grained (sCG) model of cellulose nanocrystal which aims to bridge the gap between molecular simulations and experiments. The sCG model is based on atomistic molecular dynamics simulations and it is developed with the force-matching coarse-graining procedure. The validity of the model is shown through comparison with experimental and simulation results of the elastic modulus, self-diffusion coefficients and cellulose fiber twisting angle. We also present two representative case studies, self-assembly of nanocrystal during solvent evaporation and simulation of a chiral nematic phase ordering. Finally, we discuss possible future applications for our model.

Graphic abstract



中文翻译:

一种新型的纤维素超粗颗粒模型

摘要

纤维素是地球上使用最广泛的生物聚合物,引起了业界和研究界的极大兴趣。虽然可以使用分子模拟来了解纤维素纳米晶体自组装的基本方面,但是目前尚缺乏可以在实验规模上执行的模型。在我们的研究中,我们开发了纤维素纳米晶体的超粗粒(sCG)模型,旨在弥合分子模拟和实验之间的差距。sCG模型基于原子分子动力学模拟,并通过力匹配粗粒度过程开发。通过与弹性模量,自扩散系数和纤维素纤维捻角的实验和仿真结果进行比较,表明该模型的有效性。我们还提供了两个代表性的案例研究,溶剂蒸发过程中纳米晶体的自组装和手性向列相序的模拟。最后,我们讨论该模型可能的未来应用。

图形摘要

更新日期:2020-03-03
down
wechat
bug