Sodium chloride interaction with solvated and crystalline cellulose: sodium ion affects the cellotetraose molecule and the cellulose fibril in aqueous solution

被引：0
作者：
Giovanni Bellesia
S. Gnanakaran
机构：
[1] Los Alamos National Laboratory,Theoretical Biology and Biophysics Group, Center for Nonlinear Studies
[2] University of California Santa Barbara,Department of Computer Science
[3] Los Alamos National Laboratory,Theoretical Biology and Biophysics Group
来源：
Cellulose | 2013年 / 20卷
关键词：
Biomass; Sodium chloride; Molecular dynamics; Conformations;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Inorganic salts are a natural component of biomass which have a significant effect on the product yields from a variety of biomass conversion processes. Understanding their effect on biomass at the microscopic level can help discover their mechanistic role. We present a study of the effect of aqueous sodium chloride on the largest component of biomass, cellulose, focused on the thermodynamic and structural effect of a sodium ion on the cellotetraose molecule and the cellulose fibril. Replica exchange molecular dynamics simulations of a cellotetraose molecule reveal a number of preferred cellulose-Na contacts and bridging positions. Large scale MD simulations on a model cellulose fibril find that Na+ perturbs the hydroxymethyl rotational state population and consequently disrupts the ‘native’ hydrogen bonding network.
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页码：2695 / 2702
页数：7
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