Evaluation of hydrogen bond networks in cellulose Iβ and II crystals using density functional theory and Car–Parrinello molecular dynamics

Hayakawa, Daichi; Nishiyama, Yoshiharu; Mazeau, K.; Ueda, Kazuyoshi

doi:10.1016/j.carres.2017.07.001

Cited by 27 publications

(23 citation statements)

References 40 publications

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“…O3 are characterized. This result is consistent with the dominant hydrogen bond network determined by the experiments and simulations (Hayakawa et al 2017;Nishiyama et al 2008;Nishiyama et al 2002;Zhang et al 2011). The population of intrachain hydrogen bond O2-HO2.…”

Section: Hydrogen Bondssupporting

confidence: 91%

“…In a polymersolvent system, the hydrogen bonds are critical to the dissolution and stability of the polymer molecules (Cai et al 2012;Chen et al 2011; Makhatadze and Privalov 1992;Pace 1986;Swatloski et al 2002;Zou et al 2002). Therefore, the computational and experimental works on cellulose currently concentrated on the analysis of the hydrogen bonds in order to study the mechanical properties of cellulosic materials (Cai et al 2012;Hayakawa et al 2017;Heiner et al 1998;Heiner et al 1995;Miyamoto et al 2013;Rabideau et al 2013;Shiiba et al 2013;Yamane et al 2013;Yui et al 2006). To investigate the change of structural and mechanical properties of cellulose in responding to the temperature, parameters such as the density, torsion angle, crystal unit cell parameters, hydrogen bond pattern etc.…”

Section: Introductionmentioning

confidence: 99%

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Thermal Response in Cellulose Iβ Based on Molecular Dynamics

Jiang

Chen

Yuan

et al. 2019

Computational and Mathematical Biophysics

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The 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.

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Section: Hydrogen Bondssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Thermal Response in Cellulose Iβ Based on Molecular Dynamics

Jiang

Chen

Yuan

et al. 2019

Computational and Mathematical Biophysics

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“…The structure of cellulose is hierarchical, and the associated physical properties are a consequence of the different structural allomorphs and assemblies of elementary microfibrils; (Kroon-Batenburg and Kroon, 1997; Gibson, 2012; Hayakawa et al, 2017). The allomorphs of cellulose arise from the different arrangements of the chains of β-(1,4′)-D-glucopyranose monmers (Nishiyama et al, 2002, 2003b; Pérez and Mazeau, 2004; Wada et al, 2004; Miyamoto et al, 2009; Yamane et al, 2013).…”

Section: The Potential Of Cellulose As a Biomaterialsmentioning

confidence: 99%

“…In contrast to the naturally occurring cellulose I, cellulose II is a synthetic material. Although the fundamental cellobiose subunits are the same as in cellulose I, the interchain and intersheet hydrogen bonding are altered due to its antiparallel arrangement (Sarko and Muggli, 1974; Kroon-Batenburg and Kroon, 1997; Nishiyama et al, 2002, 2003b; Pérez and Mazeau, 2004; Kim et al, 2006; Miyamoto et al, 2009; Gross and Chu, 2010; Yamane et al, 2013; Hayakawa et al, 2017). Cellulose II is derived from cellulose I with alkali treatment and is an irreversible transition (Oudiani et al, 2011a,b; Gupta et al, 2013; Jin et al, 2016).…”

Section: The Potential Of Cellulose As a Biomaterialsmentioning

confidence: 99%

Cellulose Biomaterials for Tissue Engineering

Hickey

Pelling

2019

Front. Bioeng. Biotechnol.

344

218

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In this review, we highlight the importance of nanostructure of cellulose-based biomaterials to allow cellular adhesion, the contribution of nanostructure to macroscale mechanical properties, and several key applications of these materials for fundamental scientific research and biomedical engineering. Different features on the nanoscale can have macroscale impacts on tissue function. Cellulose is a diverse material with tunable properties and is a promising platform for biomaterial development and tissue engineering. Cellulose-based biomaterials offer some important advantages over conventional synthetic materials. Here we provide an up-to-date summary of the status of the field of cellulose-based biomaterials in the context of bottom-up approaches for tissue engineering. We anticipate that cellulose-based material research will continue to expand because of the diversity and versatility of biochemical and biophysical characteristics highlighted in this review.

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“…In mercerisation, cellulose Iβ adopts a modified crystal structure, irreversibly forming cellulose II, which is the stable fibre form after drying ; two hypotheses have been proposed for the transformation mechanism of cellulose I to cellulose II, namely, chain‐polarity transformation (parallel‐to‐antiparallel) (Figure ) , and chain‐conformation‐transformation (bent to bent‐twisted) . It has been demonstrated recently that the most stable crystal form of cellulose Iβ has intramolecular hydrogen bonds between C2 and C6 hydroxyls and C3 hydroxyl and the glucose ring oxygen, and intermolecular hydrogen bonds between C2 and C6 hydroxyls of adjacent chains (left‐hand structure in Figure ). On conversion by the action of sodium hydroxide, the most stable crystal form of cellulose II only has intramolecular hydrogen bonds between the C3 hydroxyl and the glucose ring oxygen, and intermolecular hydrogen bonds between C2 and C6 hydroxyls of adjacent chains (right‐hand structure in Figure ).…”

Section: Cotton Solubilisation and Mercerisationmentioning

confidence: 99%

John Mercer FRS, FCS, MPhS, JP: the Father of Textile Chemistry

Holme

Blackburn

2019

Coloration Technology

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John Mercer (1791–1866) was a pioneering textile and colour chemist with a legacy of achievements. His invention of mercerising that bears his name, treating cellulosics with sodium hydroxide to bring about advantageous changes in fibre and fabric properties, will stand for all time as one of the most important textile chemical treatments ever developed. However, Mercer's contributions to the textiles and coloration industries went far beyond mercerisation. A self‐taught chemical experimentalist par excellence, his keen observations and interest in calico printing led to many novel developments, such as his work on Chrome Yellow and other ‘mineral colours’. Mercer developed new methods for fixing Prussian Blue on calico and wool, developed new mordants for dyeing, improved the extraction of carminic acid from cochineal, and improved the oiling process in Turkey Red dyeing. He saved lives with his research into early antimicrobials, preventing the spread of cholera in textile villages in Lancashire. Mercer was an unsung hero of early photography, and developed light‐sensitive imaging materials and made some of the earliest recorded monochromatic colour photographs. His forward‐looking views on technical education, that workers in the industry should be fully instructed in the nature of the various substances used in their arts, later came to fruition in the establishment of the textile departments in Manchester, Leeds and Glasgow. To this day, Mercer remains the only textile chemist who has ever been elected as a Fellow of the Royal Society since 1852. He is thus quite rightly considered as the Father of Textile Chemistry.

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Evaluation of hydrogen bond networks in cellulose Iβ and II crystals using density functional theory and Car–Parrinello molecular dynamics

Cited by 27 publications

References 40 publications

Thermal Response in Cellulose Iβ Based on Molecular Dynamics

Thermal Response in Cellulose Iβ Based on Molecular Dynamics

Cellulose Biomaterials for Tissue Engineering

John Mercer FRS, FCS, MPhS, JP: the Father of Textile Chemistry

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