Structural reorganization of molecular sheets derived from cellulose II by molecular dynamics simulations

Miyamoto, Hitomi; Umemura, Myco; Aoyagi, Takeshi; Yamane, Chihiro; Ueda, Kazuyoshi; Takahashi, Kazuhiro

doi:10.1016/j.carres.2009.03.014

Cited by 111 publications

(74 citation statements)

References 30 publications

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“…This constitutes the first experimental evidence of the development of hydrophobically stacked monomolecular sheets which has been hypothesized first by Hermans (Hermans 1949) and later by Hayashi (Hayashi et al 1974). Later, the theoretical work of Miyamoto et al (Miyamoto et al 2009) simulated the regeneration of cellulose by MD, supporting the hypothesis of Hermans and Hayashi.…”

Section: Cellulose Amphiphilicity and Hydrophobic Interactions: A Brisupporting

confidence: 68%

“…From its structural anisotropy (Fig 1) it becomes clear that there are regions of markedly different polarity within the cellulose molecules; cellulose has both hydrophilic and hydrophobic features (i.e. equatorial hydroxyl groups and axial hydrogen atoms) (Diddens et al 2008;Biermann et al 2001;Yamane et al 2006;Miyamoto et al 2009). This structural anisotropy is proposed to be the reason for Medronho, Lindman (2014a).…”

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confidence: 99%

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Probing cellulose amphiphilicity

Medronho

Duarte

Alves

et al. 2015

Nordic Pulp &Amp; Paper Research Journal

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SUMMARY: Cellulose dissolution and regeneration is an increasingly active research field due to the direct relevance for numerous production processes and applications. The problem is not trivial since cellulose solvents are of remarkably different nature and thus the understanding of the subtle balance between the different interactions involved becomes difficult but crucial. There is a current discussion in literature on the balance between hydrogen bonding and hydrophobic interactions in controlling the solution behavior of cellulose. This treatise attempts to review recent work highlighting the marked amphiphilic characteristics of cellulose and role of hydrophobic interactions in dissolution and regeneration. Additionally, a few examples of our own research are discussed focusing on the role of different additives in cellulose solubility. The data does support the amphiphilic behavior of cellulose, which clearly should not be neglected when developing new solvents and strategies for cellulose dissolution and regeneration. ADDRESSES OF THE AUTHORS

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Section: Cellulose Amphiphilicity and Hydrophobic Interactions: A Brisupporting

confidence: 68%

mentioning

confidence: 99%

Probing cellulose amphiphilicity

Medronho

Duarte

Alves

et al. 2015

Nordic Pulp &Amp; Paper Research Journal

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“…For instance, the MD simulations performed by Miyamoto et al suggest that the initial structure obtained during coagulation of a dope is a molecular cellulose sheet formed via van der Waals associations, 38 and that such sheets play a critical role in the final structure, e.g., the crystallinity of cellulose. 130 This work supports the hypothesis of Hayashi 131 and Hermans 132 in which molecular sheet-like structures (also called plane lattice structures) have been identified as basic features of regenerated cellulose.…”

Section: -127mentioning

confidence: 99%

“…[31][32][33] There are several observations that suggest that hydrophobic interactions are decisive for the behavior of cellulose in aqueous systems: 34 -In the structure of cellulose there is a clear segregation into polar (OH) and nonpolar (CH) patches, and thus a clear amphiphilicity. [35][36][37][38] Due to the hydrophobic properties of the glucopyranose plane, the cellulose chains can stack via hydrophobic interactions and can form a sheet-like structure ( Fig. 1).…”

Section: Hydrogen Bonding Vs Hydrophobic Interactionsmentioning

confidence: 99%

The relevance of structural features of cellulose and its interactions to dissolution, regeneration, gelation and plasticization phenomena

Lindman

Medronho

Alves

et al. 2017

Phys. Chem. Chem. Phys.

189

109

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aCellulose is the most abundant polymer and a very important renewable resource. Since cellulose cannot be shaped by melting, a major route for its use for novel materials, new chemical compounds and renewable energy must go via the solution state. Investigations during several decades have led to the identification of several solvents of notably different character. The mechanisms of dissolution in terms of intermolecular interactions have been discussed from early work but, even on fundamental aspects, conflicting and opposite views appear. In view of this, strategies for developing new solvent systems for various applications have remained obscure. There is for example a strong need for using forest products for higher value materials and for environmental and cost reasons to use water-based solvents. Several new water-based solvents have been developed recently but there is no consensus regarding the underlying mechanisms. Here we wish to address the most important mechanisms described in the literature and confront them with experimental observations. A broadened view is helpful for improving the current picture and thus cellulose derivatives and phenomena such as fiber dissolution, swelling, regeneration, plasticization and dispersion are considered. In addition to the matter of hydrogen bonding versus hydrophobic interactions, the role of ionization as well as some applications of new knowledge gained are highlighted.

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“…The AA model is certainly more precise, but in order to obtain dynamic behavior of molecule, we should use more coarse-grained modeling such as united atom (UA) method for polymer structure. MD studies of bulk structure have been done for Cellulose I [10] and Cellulose II [11], but any CNF-MF model, to our knowledge, has not calculated yet. In this paper, we are originally developing a new UA model of CNF and are utilizing it to the MD simulation of CNF-MFs.…”

Section: Introductionmentioning

confidence: 99%

Structure and Mechanical Behavior of Cellulose Nanofiber and Micro-Fibrils by Molecular Dynamics Simulation

Saitoh¹,

Ohno²,

Matsuo³

2013

SNL

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Cellulose nanofiber (CNF) and CNF micro-fibrils (CNF-MFs) are computationally modeled by molecular dynamics with united atom (UA) methodology of polymers. Structural stability and mechanical properties of these materials are focused on. Diffusion coefficient decreases with increase of the number of shells in CNF-MF. The structure of CNF-MFs with crystalline alignment is totally stabilized with twist which is an accumulation of torsion angles at Glycosidic bonds between monomers inside CNFs. Unique fiber drawing simulation, where a single CNF fiber is taken out of CNF-MF structure, is first conducted. The CNF fiber which is drawn out stretches up to relatively large strain, with linear increase of tensile stress. The computation results show that, the larger the number of shell structure of CNF-MF is, the larger the stretch and the stress of drawn fibers are.

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Structural reorganization of molecular sheets derived from cellulose II by molecular dynamics simulations

Cited by 111 publications

References 30 publications

Probing cellulose amphiphilicity

Probing cellulose amphiphilicity

The relevance of structural features of cellulose and its interactions to dissolution, regeneration, gelation and plasticization phenomena

Structure and Mechanical Behavior of Cellulose Nanofiber and Micro-Fibrils by Molecular Dynamics Simulation

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