scholarly journals Extended ensemble molecular dynamics study of cellulose I–ethylenediamine complex crystal models: atomistic picture of desorption behaviors of ethylenediamine

Cellulose ◽  
2021 ◽  
Author(s):  
Toshifumi Yui ◽  
Takuya Uto
Keyword(s):  
Molecular Dynamics ◽  
Cellulose I ◽  
Ethylenediamine Complex ◽  
Complex Crystal

Structure of a cellulose I-ethylenediamine complex

Biopolymers ◽  
1984 ◽  
Vol 23 (1) ◽  
pp. 111-126 ◽  
Author(s):  
David M. Lee ◽  
Keith E. Burnfield ◽  
John Blackwell
Keyword(s):  
Cellulose I ◽  
Ethylenediamine Complex

Neutron crystallographic and molecular dynamics studies of the structure of ammonia-cellulose I: rearrangement of hydrogen bonding during the treatment of cellulose with ammonia

Cellulose ◽  
2011 ◽  
Vol 18 (2) ◽  
pp. 191-206 ◽  
Author(s):  
Masahisa Wada ◽  
Yoshiharu Nishiyama ◽  
Giovanni Bellesia ◽  
Trevor Forsyth ◽  
S. Gnanakaran ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Cellulose I

Diversity of potential hydrogen bonds in cellulose I revealed by molecular dynamics simulation

Cellulose ◽  
2013 ◽  
Vol 21 (2) ◽  
pp. 897-908 ◽  
Author(s):  
Pan Chen ◽  
Yoshiharu Nishiyama ◽  
Jean-Luc Putaux ◽  
Karim Mazeau
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Hydrogen Bonds ◽  
Dynamics Simulation ◽  
Cellulose I

scholarly journals Steered Pull Simulation to Determine Nanomechanical Properties of Cellulose Nanofiber

Materials ◽  
2020 ◽  
Vol 13 (3) ◽  
pp. 710 ◽  
Author(s):  
Ruth M. Muthoka ◽  
Hyun Chan Kim ◽  
Jung Woong Kim ◽  
Lindong Zhai ◽  
Pooja S. Panicker ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Cellulose Nanofiber ◽  
Structural Behavior ◽  
Cellulose I ◽  
Nanomechanical Properties ◽  
Research Areas ◽  
Pulling Force ◽  
Dynamics Simulations

Cellulose nanofiber (CNF) exhibits excellent mechanical properties, which has been extensively proven through experimental techniques. However, understanding the mechanisms and the inherent structural behavior of cellulose is important in its vastly growing research areas of applications. This study focuses on taking a look into what happens to the atomic molecular interactions of CNF, mainly hydrogen bond, in the presence of external force. This paper investigates the hydrogen bond disparity within CNF structure. To achieve this, molecular dynamics simulations of cellulose I β nanofibers are carried out in equilibrated conditions in water using GROMACS software in conjunction with OPLS-AA force field. It is noted that the hydrogen bonds within the CNF are disrupted when a pulling force is applied. The simulated Young’s modulus of CNF is found to be 161 GPa. A simulated shear within the cellulose chains presents a trend with more hydrogen bond disruptions at higher forces.

scholarly journals Thermal Response in Cellulose Iβ Based on Molecular Dynamics

2019 ◽  
Vol 7 (1) ◽  
pp. 85-97
Author(s):  
Xuewei Jiang ◽  
Yu Chen ◽  
Yue Yuan ◽  
Lu Zheng
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
High Temperatures ◽  
Structural Information ◽  
Structural Parameters ◽  
Thermal Response ◽  
Intermediate Temperature ◽  
Cellulose I ◽  
Cellulose Iβ ◽  
Dynamics Simulations

AbstractThe structural details of cellulose I β were discussed according to molecular dynamics simulations with the GLYCAM-06 force field. The simulation outcomes were in agreement with previous experimental data, including structural parameters and hydrogen bond pattern at 298 K. We found a new conformation of cellulose Iβ existed at the intermediate temperature that is between the low and high temperatures. Partial chain rotations along the backbone direction were found and conformations of hydroxymethyl groups that alternated from tg to either gt or gg were observed when the temperature increased from 298 K to 400 K. In addition, the gg conformation is preferred than gt. For the structure adopted at high temperature of 500 K, major chains were twisted and two chains detached from each plain. In contrast to the observation under intermediate temperature, the population of hydroxymethyl groups in gt exceeded that in gg conformation at high temperature. In addition, three patterns of hydrogen bonding were identified at low, intermediate and high temperatures in the simulations. The provided structural information indicated the transitions occurred around 350 K and 450 K, considered as the transitional temperatures of cellulose Iβ in this work.

scholarly journals Extended Ensemble Molecular Dynamics Study of Cellulose I–Ethylenediamine Complex Crystal Models: Atomistic Picture of Desorption Behaviors of Ethylenediamine

2021 ◽  
Author(s):  
Toshifumi Yui ◽  
Takuya Uto
Keyword(s):  
Molecular Dynamics ◽  
Crystalline Phase ◽  
Md Simulation ◽  
Umbrella Sampling ◽  
Potential Of Mean Force ◽  
Cellulose I ◽  
Time Migration ◽  
Successive Extraction ◽  
Crystal Model ◽  
Eda Complex

Abstract Cellulose I crystals swell on exposure to ethylenediamine (EDA) molecules to form a cellulose I–EDA complex, and successive extraction of EDA molecules converts the complex crystalline phase to either original cellulose I or cellulose IIII, depending on the treatment procedure. The present study reports the extended ensemble molecular dynamics (MD) simulation of the cellulose I–EDA complex models. An accelerated MD simulation allows most of the EDA molecules to desorb from the crystal model through a hydrophilic channel between the piles of cellulose chains, one at a time. Migration of a single EDA molecule along the channel is simulated by the adopted steered MD method combined with the umbrella sampling method to evaluate the potential of mean force (PMF) or free energy change on its movement. The PMF continues to increase during the migration of an EDA molecule to give a final PMF value of more than 30 kcal/mol. The PMF profiles are largely lowered by the removal of EDA molecules in the neighboring channels and by the widening of the channel. The former suggests that the EDA desorption cooperates with that in the neighboring channels, and, in the latter case, an EDA migration is efficiently promoted by solvation with water molecules in the expanded channel. We conclude that the atomistic picture of the EDA desorption behaviors observed in the crystal models is applicable to the real crystalline phase.

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