Conversion of cellulose Iα to Iβ via a high temperature intermediate (I-HT) and other cellulose phase transformations

Matthews, James F.; Himmel, Michael E.; Crowley, Michael F.

doi:10.1007/s10570-011-9608-x

Cited by 28 publications

(17 citation statements)

References 61 publications

(80 reference statements)

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“…It suggests that the more the content of cellulose I␤ in waste paper fiber was, the more the hydrogen bonds O(2)H· · ·O(6) were formed by the rearrangement during the conversion of waste paper fiber in HCW. It is consistent with the result of Matthews, Himmel, and Crowley (2012). Wada et al (2003) has proposed that cellulose I␣ converted into I␤ phase in an inert gas condition at 280 • C. Many researchers agreed with this result for the assumption that the relative free energy of cellulose I␤ phase was lower than I␣ phase (Sugiyama, Okano, Yamamoto, & Horii, 1990;Yamamoto, Horii, & Odani, 1989).…”

Section: Hydrogen Bonds Changes In Waste Paper Fiber and The Residuessupporting

confidence: 90%

A supramolecular structure insight for conversion property of cellulose in hot compressed water: Polymorphs and hydrogen bonds changes

Wang

Lian

Wan

et al. 2015

Carbohydrate Polymers

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Section: Hydrogen Bonds Changes In Waste Paper Fiber and The Residuessupporting

confidence: 90%

A supramolecular structure insight for conversion property of cellulose in hot compressed water: Polymorphs and hydrogen bonds changes

Wang

Lian

Wan

et al. 2015

Carbohydrate Polymers

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“…Accordingly, TIP3P model has been applied to the system of cellulose in water. Matthews et al provided a detailed investigation on the cellulose I a and I b crystal using the TIP3P water model (Matthews et al 2011(Matthews et al , 2012. We reported the dissociation behaviors of crystal celluloses of I b , II, III I , and IV I in hot compressed water (Miyamoto et al 2014), and our results were in good agreements with the experimental data for cellulose main and side chain conformations and order of the stability of the four crystals.…”

Section: Introductionsupporting

confidence: 84%

Molecular dynamics simulation of dehydration in cellulose/water crystals

2015

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It is well known that there are two crystal types for a cellulose/water complex: Na-cellulose IV and cellulose II hydrate. The water molecules in these crystals are released with increasing temperature and the hydrated models are then transformed into cellulose II crystals. Dehydration can be observed even when the cellulose/water crystal is soaked in water. In this study, we investigated the dehydration process in Na-cellulose IV and cellulose II hydrate using molecular dynamics simulations. In both crystals, as simulation time progressed, the water molecules were gradually released from the crystal while forming hydrogen bonds with the hydroxyl groups of cellulose. Interestingly, water molecules were released from the spaces between the molecular sheets formed by hydrophobic interactions. All hydroxyl groups existed on the surface of the molecular sheets. Therefore, it is reasonable to suggest that water molecules pass between the sheets. For Na-cellulose IV, the ratio of gt conformations was high. In addition, it was observed that water molecules were in the space between O6 and O3 on each adjacent molecular sheet forming hydrogen bonds during simulation. On the other hand, the gg conformations were mainly observed in cellulose II hydrate probably because of the presence of the O6ÁÁÁO6 intermolecular hydrogen bond. During the simulation, the water molecules were present in the space between O2 and O3 while forming hydrogen bonds.

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“…One alternative is to use computational approaches, with numerous studies published in which molecular dynamics (MD) simulations have been performed on cellulose microfibrils, generally with a 36-chain model (Mazeau, 2005;Matthews et al, 2006Matthews et al, , 2011aMatthews et al, , 2011bMatthews et al, , 2012Bergenstråhle et al, 2007;Gross and Chu, 2010;Zhang et al, 2011;Chen et al, 2014). These simulations have investigated the structure and dynamics of the microfibrils, temperature dependence, H-bonding patterns, and effect of solvent water, and compared different carbohydrate force fields.…”

mentioning

confidence: 99%

Unique Aspects of the Structure and Dynamics of Elementary Iβ Cellulose Microfibrils Revealed by Computational Simulations

et al. 2015

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The question of how many chains an elementary cellulose microfibril contains is critical to understanding the molecular mechanism(s) of cellulose biosynthesis and regulation. Given the hexagonal nature of the cellulose synthase rosette, it is assumed that the number of chains must be a multiple of six. We present molecular dynamics simulations on three different models of Ib cellulose microfibrils, 18, 24, and 36 chains, to investigate their structure and dynamics in a hydrated environment. The 36-chain model stays in a conformational space that is very similar to the initial crystalline phase, while the 18-and 24-chain models sample a conformational space different from the crystalline structure yet similar to conformations observed in recent high-temperature molecular dynamics simulations. Major differences in the conformations sampled between the different models result from changes to the tilt of chains in different layers, specifically a second stage of tilt, increased rotation about the O2-C2 dihedral, and a greater sampling of non-TG exocyclic conformations, particularly the GG conformation in center layers and GT conformation in solvent-exposed exocyclic groups. With a reinterpretation of nuclear magnetic resonance data, specifically for contributions made to the C6 peak, data from the simulations suggest that the 18-and 24-chain structures are more viable models for an elementary cellulose microfibril, which also correlates with recent scattering and diffraction experimental data. These data inform biochemical and molecular studies that must explain how a six-particle cellulose synthase complex rosette synthesizes microfibrils likely comprised of either 18 or 24 chains.

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Conversion of cellulose Iα to Iβ via a high temperature intermediate (I-HT) and other cellulose phase transformations

Cited by 28 publications

References 61 publications

A supramolecular structure insight for conversion property of cellulose in hot compressed water: Polymorphs and hydrogen bonds changes

A supramolecular structure insight for conversion property of cellulose in hot compressed water: Polymorphs and hydrogen bonds changes

Molecular dynamics simulation of dehydration in cellulose/water crystals

Unique Aspects of the Structure and Dynamics of Elementary Iβ Cellulose Microfibrils Revealed by Computational Simulations

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