TY - JOUR
T1 - Revealing the Weak Interaction Mechanism of Crystalline Cellulose Iα by Molecular Dynamics Simulations
AU - Zhang , Hong-Hui
AU - Jiang , Xue-Wei
JO - Journal of Fiber Bioengineering and Informatics
VL - 4
SP - 167
EP - 178
PY - 2019
DA - 2019/12
SN - 12
DO - http://doi.org/10.3993/jfbim00324
UR - https://global-sci.org/intro/article_detail/jfbi/13570.html
KW - Weak Interaction
KW - Cellulose Iα
KW - Molecular Dynamics
KW - Hydrogen Bonding
AB - <p>According to our previous works on cellulose Iβ and Iα, the weak interactions, though easily ignored,
play certain role in the stability mechanism of nature cellulose. These weak interactions should never be
ignored or underestimated. In this work, a molecular dynamics study of cellulose Iα was reported
to evaluate the weak interactions under various temperatures. The polar and non-polar solvation
interactions and hydrogen bonding were taken into account. The Van der Waals, electrostatic, polar
solvation and non-polar solvation energy per chain were estimated up to −131.68, −56.38, 29.16 and
−41.76 Kcal/mol at room temperature. The weak interactions behaviors of cellulose Iα, including that of
the cellulose Iβ and Iα reported previously, were compared. The results indicate that hydrogen bonding
contribute obviously for the intrachain stability. The interchain electrostatic interaction maintain a
reasonable level under 300 K but decreases rapidly with the ascending of temperature. The polar and
non-polar solvation interaction plays an important role not only to interchain under high temperature
but also to the intersheet stability. In addition, the hydrogen bonding in intersheet is weaker than that
of intrachain and interchain. The result is same as cellulose Iβ that relatively weak hydrogen bonding
and strong nonbonded interactions keep the intersheet stability collaboratively.</p>