Wetting the (110) and (100) Surfaces of Iβ Cellulose Studied by Molecular Dynamics

Mazeau, K.; Rivet, Alain

doi:10.1021/bm7013872

Cited by 82 publications

(90 citation statements)

References 26 publications

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“…In this work, we have considered not only the hydrophilic surfaces of cellulose, namely the (1 1 0)␤ and (1 −1 0)␤, the (1 0 0)␣ and (0 1 0)␣, the (1 −1 0)␣ and (0 1 0)␤, but also the hydrophobic surfaces: the (1 0 0)␤ and (1 1 0)␣. Whereas extensive literature details exist on the description of the (1 1 0)␤ and (1 −1 0)␤, the (1 0 0)␣ and (0 1 0)␣ surfaces Bergenstrahle, Wohlert, et al, 2008;Biermann, Hadicke, Koltzenburg, & Muller-Plathe, 2001;Da Silva Perez et al, 2004;Mazeau & Rivet, 2008;Mazeau & Vergelati, 2002), little information is given on the hydrophobic (1 1 0)␣ and (1 0 0)␤ surfaces (Besombes & Mazeau, 2005a, 2005bDa Silva Perez et al, 2004;Hanus & Mazeau, 2006;Mazeau & Rivet, 2008) and nearly none on the hydrophilic (1 −1 0)␣ and (0 1 0)␤ (Besombes & Mazeau, 2005a, 2005bDa Silva Perez et al, 2004;Mazeau & Vergelati, 2002).…”

Section: Discussionmentioning

confidence: 99%

“…These models were used to characterize some of the surface properties of native cellulose microfibrils. Remarkably, the dynamics of the surface chains of the (1 1 0) and (1 −1 0) surfaces differed significantly (Bergenstrahle, Wohlert, et al, 2008), and the contact angle of a water drop on the (1 1 0) and (1 0 0) surfaces was also substantially different (Mazeau & Rivet, 2008). These models have proven useful to predict the adhesion of synthetic polymers on cellulose by either selecting suitable polymers (Chauve, Heux, Arouini, & Mazeau, 2005) or modifying the surface of cellulose to accommodate them.…”

Section: Introductionmentioning

confidence: 96%

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On the external morphology of native cellulose microfibrils

Mazeau

2011

Carbohydrate Polymers

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 96%

On the external morphology of native cellulose microfibrils

Mazeau

2011

Carbohydrate Polymers

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“…These authors, however, did not consider the possibility of adsorption on the hydrophobic face of cellulose. In our continuing interest in modelling the surface interactions of cellulose with hydrophobic and hydrophilic chemicals (Mazeau and Vergelati 2002;Mazeau and Rivet 2008;Da Silva Perez et al 2004), this work was therefore devised to see whether stable interactions of CR on hydrophobic planes could also be found, using molecular dynamics simulations.…”

Section: Introductionmentioning

confidence: 99%

Modelling of Congo red adsorption on the hydrophobic surface of cellulose using molecular dynamics

Mazeau

Wyszomirski

2012

Cellulose

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This study describes the interaction between crystalline cellulose and the direct dye Congo red (CR) using molecular dynamics simulations. A model of a microfibril corner of cellulose Ib, exposing one hydrophobic (1 0 0) and the two hydrophilic (1 1 0) and (1 -1 0) surfaces was built. The energetic and geometric features of the dye adsorption were investigated at different temperatures following different initial positions of the CR. The relative positions and orientations of the CR with respect to the cellulose surface were unambiguously characterized using three translation (shift, slide, and rise) and three rotation (roll, tilt, and twist) parameters. Changes of twist and roll parameters showed that there was a tendency for the once adsorbed dye molecules, to become more planar and parallel to the cellulose surface. Several stable adsorption sites, translated laterally with respect to one another were obtained and adsorbed CR molecules were laid with their long axis either parallel or inclined by 50°with respect to the cellulose chain axis. Both vacuum and explicit water environments were considered. In this latter case, there was an increase in the energy of interaction between CR and cellulose and the adsorbed dye molecule behaved more rigidly than in vacuum case.

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“…Mazeau and Rivet (2008) looked at wetting of water on cellulose while Khazraji and Robert (2013) explored the interaction between water and cellobiose chains of different lengths offering insights into the hydrated nature of cellulose.…”

Section: Mixed Systems and Whole Biomassmentioning

confidence: 99%

Biomass Pyrolysis Kinetics: A Review of Molecular-Scale Modeling Contributions

Murillo

Biernacki

Northrup

et al. 2017

Braz. J. Chem. Eng.

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-Decades of classical research on pyrolysis of lignocellulosic biomass has not yet produced a generalized formalism for design and prediction of reactor performance. Plagued by the limitations of experimental techniques such as thermogravimetric analysis (TGA) and extremely fast heating rates and low residence times to achieve high conversion to useful liquid products, researchers are now turning to molecular modeling to gain insights. This contribution briefly summarizes prior reviews along the historical path towards kinetic modeling of biomass pyrolysis and focusses on the more recent work on molecular modeling and the associated experimental efforts to validate model predictions. Clearly a new era of molecular-scale modelingdriven inquiry is beginning to shape the research landscape and influence the description of how cellulose and associated hemicellulose and lignin depolymerize to form the many hundreds of potential products of pyrolysis.

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Wetting the (110) and (100) Surfaces of Iβ Cellulose Studied by Molecular Dynamics

Cited by 82 publications

References 26 publications

On the external morphology of native cellulose microfibrils

On the external morphology of native cellulose microfibrils

Modelling of Congo red adsorption on the hydrophobic surface of cellulose using molecular dynamics

Biomass Pyrolysis Kinetics: A Review of Molecular-Scale Modeling Contributions

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