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1,248 results on '"Mazeau, K."'

5. Crystal and molecular structure of V-amylose complexed with ibuprofen.

Author

Le CAK, Ogawa Y, Dubreuil F, Grimaud F, Mazeau K, Ziegler GR, Tanwar S, Nishiyama Y, Potocki-Veronese G, Choisnard L, Wouessidjewe D, and Putaux JL

Subjects
Calorimetry, Differential Scanning, Crystallization, Microscopy, Electron, Transmission, Models, Molecular, Molecular Structure, Nanoconjugates chemistry, Polymerization, Spectroscopy, Fourier Transform Infrared, X-Ray Diffraction, Amylose chemistry, Ibuprofen chemistry, Nanoparticles chemistry
Abstract

Rectangular V-amylose single crystals were prepared by adding racemic ibuprofen to hot dilute aqueous solutions of native and enzymatically-synthesized amylose. The lamellar thickness increased with increasing degree of polymerization of amylose and reached a plateau at about 7 nm, consistent with a chain-folding mechanism. The CP/MAS NMR spectrum as well as base-plane electron and powder X-ray diffraction patterns recorded from hydrated specimens were similar to those of V-amylose complexed with propan-2-ol. Amylose was crystallized in an orthorhombic unit cell with parameters a = 2.824 ± 0.001 nm, b = 2.966 ± 0.001 nm, and c = 0.800 ± 0.001 nm. A molecular model was proposed based on structural analogies with the V propan-2-ol complex and on assumptions on the stoichiometry of ibuprofen. The unit cell would contain four antiparallel 7-fold amylose single helices with ibuprofen molecules distributed inside and between the helices., (Copyright © 2021 Elsevier Ltd. All rights reserved.)

Published
2021
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6. Molecular dynamics simulations of bulk native crystalline and amorphous structures of cellulose

Author

Mazeau, K. and Heux, L.

Subjects
Hydrogen bonding -- Research, Molecular dynamics -- Research, Cellulose -- Structure, Cellulose -- Research, Chemicals, plastics and rubber industries
Abstract

Different organizations of the material are described and the way crystalline and amorphous celluloses differ is emphasized. Interchain interactions on both amorphous and crystalline structures are analyzed by means of the hydrogen bonding network.

Published
2003

7. Meaning of xylan acetylation on xylan-cellulose interactions: A quartz crystal microbalance with dissipation (QCM-D) and molecular dynamic study.

Author

Jaafar Z, Mazeau K, Boissière A, Le Gall S, Villares A, Vigouroux J, Beury N, Moreau C, Lahaye M, and Cathala B

Abstract

In plant cell walls, xylan chains present various substituents including acetate groups. The influence of the acetyl substitution on the organization of xylan-cellulose complexes remains poorly understood. This work combines in vitro and in silico approaches to decipher the functional role of acetyl groups on the xylan/cellulose interaction. Acetylated xylans were extracted from apple pomace with dimethyl sulfoxide-lithium chloride (DMSO-LiCl) and deacetylated using a mild alkali treatment. The adsorption behavior of acetylated and deacetylated xylan fractions was investigated using quartz crystal microbalance with dissipation (QCM-D) and molecular dynamics. Acetylated xylans form a dense and poorly hydrated and rigid layer on cellulose with xylan chains that have two residues per helical turn conformation, whereas the deacetylated fraction forms a swollen and more viscous layer in which only the xylan chains in direct contact with the cellulose surface have two residues per helical turn conformation. The other chains have three residues per turn conformation., (Copyright © 2019 Elsevier Ltd. All rights reserved.)

Published
2019
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10. A ¤comparison and chemometric analysis of several molecular mechanics force fields and parameter sets applied to carbohydrates

Author

Pérez, S., Imbertyb, A., Balling Engelsen, S., Gruza, J., Mazeau, K., Jimenez-Barbero, J., Poveda, A., Espinosa, J.-F., Eyck, B. P. v., Johnson, G., French, A. D., Kouwijzer, M. L. C. E., Grootenuis, P. D. J., Bernardi, A., Raimondi, L., Senderowitz, H., Durier, V., Vergoten, G., Rasmussen, K., Pérez, S., Imbertyb, A., Balling Engelsen, S., Gruza, J., Mazeau, K., Jimenez-Barbero, J., Poveda, A., Espinosa, J.-F., Eyck, B. P. v., Johnson, G., French, A. D., Kouwijzer, M. L. C. E., Grootenuis, P. D. J., Bernardi, A., Raimondi, L., Senderowitz, H., Durier, V., Vergoten, G., and Rasmussen, K.

Published
1998

12. The molecular structure and solution conformation of an acidic heteropolysaccharide from Auricularia auricula-judae

Author

Ma, Z., Zhang, L., Nishiyama, Y., Marais, M.F., Mazeau, K., Vignon, M., inconnu, Inconnu, Centre de Recherches sur les Macromolécules Végétales (CERMAV), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), and Carret, Michèle

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2011

13. Combined titration, EXAFS and molecular dynamics modeling study of Cu(II) ions sorbed on the model biopolymer xanthane

Author

Spadini, L., Causse, B., Mazeau, K., Sarret, G., Gury, J., Jean Martins, Heyraud, A., Geremia, R., Delolme, C., Laboratoire de Géophysique Interne et Tectonophysique (LGIT), Observatoire des Sciences de l'Univers de Grenoble (OSUG), Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Laboratoire Central des Ponts et Chaussées (LCPC)-Institut des Sciences de la Terre (ISTerre), Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-PRES Université de Grenoble-Institut de recherche pour le développement [IRD] : UR219-Institut national des sciences de l'Univers (INSU - CNRS)-Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-PRES Université de Grenoble-Institut de recherche pour le développement [IRD] : UR219-Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR), Laboratoire des Sciences de l'Environnement (LSE-ENTPE), École Nationale des Travaux Publics de l'État (ENTPE)-Université de Lyon-Ministère de l'Ecologie, du Développement Durable, des Transports et du Logement, Centre de Recherches sur les Macromolécules Végétales (CERMAV), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA), Laboratoire d'Ecologie Alpine (LECA), Centre National de la Recherche Scientifique (CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Université Joseph Fourier - Grenoble 1 (UJF)-Université Grenoble Alpes (UGA), Laboratoire d'étude des transferts en hydrologie et environnement (LTHE), Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique de Grenoble (INPG)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Observatoire des Sciences de l'Univers de Grenoble (OSUG), Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA), Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Institut national des sciences de l'Univers (INSU - CNRS)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Institut national des sciences de l'Univers (INSU - CNRS)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Laboratoire Central des Ponts et Chaussées (LCPC)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry]), Institut National Polytechnique de Grenoble (INPG)-Centre National de la Recherche Scientifique (CNRS)-Observatoire des Sciences de l'Univers de Grenoble (OSUG), Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Institut national des sciences de l'Univers (INSU - CNRS)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Institut national des sciences de l'Univers (INSU - CNRS)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS), and Talour, Pascale

Subjects
[SDE.MCG] Environmental Sciences/Global Changes, [SDU.STU.GC]Sciences of the Universe [physics]/Earth Sciences/Geochemistry, [SDE.MCG]Environmental Sciences/Global Changes, [SDU.STU.GC] Sciences of the Universe [physics]/Earth Sciences/Geochemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience; Not available

Published
2010

15. The xyloglucan-cellulose assembly at the atomic scale

Author

Hanus, J., Mazeau, K., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2006

17. Theoretical and experimental studies on the adsorption of aromatic compounds onto cellulose

Author

Da Silva Perez, D., Ruggiero, R., Morais, L.C., Machado, A.E.H., Mazeau, K., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2004

18. Computer modeling of polysaccharide-polysaccharide interactions

Author

Taravel, F.R., Mazeau, K., Tvaroska, I., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Published
2004

19. Polysaccharides and carbohydrate polymers

Author

Rinaudo, M., Auzely, R., Mazeau, K., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Published
2004

21. The three-dimensional structure of the meage-oligosaccharide rhamnogalacturonan II monomer: a combined molecular modeling and NMR investigation

Author

Rodriguez-Carvajal, M.A., Herve Du Penhoat, C., Mazeau, K., Doco, T., Perez, S., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2003

22. Molecular modeling of syringyl and p-hydroxyphenyl β-O-4 dimers. Comparative study of the computed and experimental conformational properties of lignin β-O-4 model compounds

Author

Besombes, S., Robert, D., Utille, J.P., Taravel, F.R., Mazeau, K., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2003

23. Synchrotron X-ray and neutron fiber diffraction studies of cellulose polymorphs

Author

Nishiyama, Y., Chanzy, H., Wada, M., Sugiyama, J., Mazeau, K., Forsyth, T., Riekel, C., Mueller, M., Rasmussen, B., Langan, P., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2002

24. Atomistic Modeling of the adsorption of benzophenone onto cellulosic surfaces

Author

Mazeau, K., Vergelatti, C., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2002

25. Wet-spinning and applications of functional fibers based on chitin and chitosan

Author

Brugnerotto, J., Desbrieres, J., Heux, L., Mazeau, K., Rinaudo, M., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
[CHIM.POLY]Chemical Sciences/Polymers
Abstract

cited By 20; International audience; A series of novel human-made functional fibers (biofibers) based on chitin and chitosan are prepared by the wet-spinning and the post chemical modification of chitosan fiber. The wet-spinning gives rise to a series of biofibers: chitin, chitosan, chitin-cellulose, chitosan-cellulose, chitin-silk fibroin, chitin-glycosaminoglycans, chitin-cellulose-silk fibroin, chitosan-tropocollagen, and chitin-cellulose-silk fibroin. The post chemical modification of chitosan fiber gives rise to a series of chemically modified fibers: N-acylchitosans, N-arylidene- and N-alkylidene-chitosans, N-acetylchitosan (chitin)-tropocollagen, and chitosan-transition metal complexes. Some of the current and potential applications of these biofibers are described.

Published
2001
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26. A conformational study of the xyloglucan oligomer, XXXG, by NMR spectroscopy and molecular modeling

Author

Picard, C., Gruza, J., Derouet, C., Renard, C. M. G. C., Mazeau, K., Koca, J., Anne Imberty, Hervé Du Penhoat, C., Centre de Recherches sur les Macromolécules Végétales (CERMAV), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), Services généraux - Rennes, Institut National de la Recherche Agronomique (INRA), and ProdInra, Migration

Subjects
[SDV] Life Sciences [q-bio], [SDV]Life Sciences [q-bio], ComputingMilieux_MISCELLANEOUS, MODELISATION MOLECULAIRE
Abstract

International audience

Published
2000

28. A priori crystal structure prediction of native cellulose

Author

Vietor, R.J., Mazeau, K., Lakin, M., Perez, S., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2000

29. Conformation of galactomanan, experimental and modeling approaches

Author

Petkowicz, C.L.O., Rinaudo, M., Milas, M., Mazeau, K., Bresolin, T., Reicher, F., Ganter, J.L.M.S., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
1999

30. Building sugars: The sweet part of structural biology

Author

Imberty, A., Bettler, E., Karababa, M., Mazeau, K., Petrova, P., Perez, S., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Published
1999

31. Cellulose crystals plastify by localized shear.

Author

Molnár G, Rodney D, Martoïa F, Dumont PJJ, Nishiyama Y, Mazeau K, and Orgéas L

Abstract

Cellulose microfibrils are the principal structural building blocks of wood and plants. Their crystalline domains provide outstanding mechanical properties. Cellulose microfibrils have thus a remarkable potential as eco-friendly fibrous reinforcements for structural engineered materials. However, the elastoplastic properties of cellulose crystals remain poorly understood. Here, we use atomistic simulations to determine the plastic shear resistance of cellulose crystals and analyze the underpinning atomic deformation mechanisms. In particular, we demonstrate how the complex and adaptable atomic structure of crystalline cellulose controls its anisotropic elastoplastic behavior. For perfect crystals, we show that shear occurs through localized bands along with noticeable dilatancy. Depending on the shear direction, not only noncovalent interactions between cellulose chains but also local deformations, translations, and rotations of the cellulose macromolecules contribute to the response of the crystal. We also reveal the marked effect of crystalline defects like dislocations, which decrease both the yield strength and the dilatancy, in a way analogous to that of metallic crystals., Competing Interests: The authors declare no conflict of interest., (Copyright © 2018 the Author(s). Published by PNAS.)

Published
2018
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32. A comparison and chemometric analysis of several molecular mechanics force fields and parameters sets applied to carbohydrates

Author

Perez, S, Imberty, A, Engelsen, S B, Gruza, J, Mazeau, K, Jimenez-Barbero, J, Poveda, A, Espinosa, J F, van Eyck, B P, Johnson, G, French, A D, Louise, M, Kouwijzer, M L C E, Grootenuis, P D J, Bernardi, A, Raimondi, L, Senderowitz, H, Durier, V, Vergoten, G, Rasmussen, K, Centre de Recherches sur les Macromolécules Végétales (CERMAV), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), and Groningen Biomolecular Sciences and Biotechnology

Subjects
DYNAMICS, Research groups, 010402 general chemistry, 01 natural sciences, Biochemistry, Molecular mechanics, Force field (chemistry), MM3, Analytical Chemistry, D-GLUCOSE, Computational chemistry, ComputingMilieux_MISCELLANEOUS, Relative scale, PCA, 010405 organic chemistry, Chemistry, Organic Chemistry, force field, ALCOHOLS, General Medicine, molecular mechanics, SIMULATIONS, 0104 chemical sciences, OLIGOSACCHARIDES, Test case, carbohydrate, Principal component analysis, Polar, Biological system, CONFORMATIONAL-ANALYSIS
Abstract

Carbohydrates are thought to be especially difficult to model because of their highly polar functionality, their flexibility, and their differences in electronic arrangements that occur during conformational and configurational changes, such as the anomeric, exo-anomeric and gauche effects. These issues have been addressed in recent years, yielding several contributions to set up some relevant parameterizations that would account for these specific features of carbohydrates. Within the framework of a workshop involving the participation of 11 research groups active in the field, several commonly used molecular mechanics force fields and special carbohydrate parameter sets have been considered. The application of 20 force fields and/or sets of parameters to a series of seven test cases provided a fairly general picture of the potentiality of these parameter sets for giving a consistent image of structure and energy of carbohydrate molecules. The results derived from a chemometric analysis (principal component analysis, PCA) give a global view of the performances of the force fields and parameter sets for carbohydrates. The present analysis (i) provides an identification of the parameter sets which differ from the bulk, (ii) helps to establish the relationship that exists between the different parameter sets, (iii) provides indications for selecting different parameter sets to explore the force field dependency (or the lack of thereof) of a given molecular modeling study. Through the PCA, we have created a force field landscape on which the different force fields are related to each other on a relative scale. New carbohydrate force fields can easily be inserted inter this landscape (PCA model) and related to the performance of existing force fields. (C) 1998 Elsevier Science Ltd. All rights reserved.

Published
1998

33. Conformational properties of a cyclic oligosaccharide: the cyclotrikis-(1→6)-[α-D-glucopyranosyl-(1→4)-β-D-glucopyranosyl] case

Author

Spieser, S., Mazeau, K., Brochier, M.C., Gey, C., Utille, J.P., Taravel, F.R., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
1998

36. NMR and molecular modelling of sophorose and sophorotriose in solution

Author

Andre, I., Mazeau, K., Taravel, F.R., Tvaroska, I., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
1995

37. Conformation and dynamics of a cyclic (1→2)-β-D-glucan

Author

Andre, I., Mazeau, K., Taravel, F.R., Tvaroska, I., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
1995

38. Conformational analysis of carbohydrates inferred from carbon-proton couplins contants

Author

Taravel, F.R., Durier, V., Gouvion, C., Mazeau, K., Tvaroska, I., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
1994

40. Conformational study of 3A, 6A-anhydro-cyclomaltohexasose in solution

Author

Durier, V., Mazeau, K., Gey, C., Driguez, H., Taravel, F.R., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
1993

41. Single crystals of chitosan

Author

Cartier, N., Mazeau, K., Domard, A., Chanzy, H., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
010407 polymers, 02 engineering and technology, 021001 nanoscience & nanotechnology, 0210 nano-technology, 01 natural sciences, 0104 chemical sciences
Published
1992

43. The molecular and crystal structure of chitosan from electron diffraction analysis

Author

Mazeau, K., Chanzy, H., Winter, W.T., Centre de Recherches sur les Macromolécules Végétales (CERMAV), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)

Subjects
ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
1992

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

Author

Hayakawa D, Nishiyama Y, Mazeau K, and Ueda K

Subjects
Carbohydrate Conformation, Hydrogen Bonding, Vibration, Cellulose chemistry, Molecular Dynamics Simulation, Quantum Theory
Abstract

Crystal models of cellulose Iβ and II, which contain various hydrogen bonding (HB) networks, were analyzed using density functional theory and Car-Parrinello molecular dynamics (CPMD) simulations. From the CPMD trajectories, the power spectra of the velocity correlation functions of hydroxyl groups involved in hydrogen bonds were calculated. For the Iβ allomorph, HB network A, which is dominant according to the neutron diffraction data, was stable, and the power spectrum represented the essential features of the experimental IR spectra. In contrast, network B, which is a minor structure, was unstable because its hydroxymethyl groups reoriented during the CPMD simulation, yielding a different crystal structure to that determined by experiments. For the II allomorph, a HB network A is proposed based on diffraction data, whereas molecular modeling identifies an alternative network B. Our simulations showed that the interaction energies of the cellulose II (B) model are slightly more favorable than model II(A). However, the evaluation of the free energy should be waited for the accurate determination from the energy point of view. For the IR calculation, cellulose II (B) model reproduces the spectra better than model II (A)., (Copyright © 2017 Elsevier Ltd. All rights reserved.)

Published
2017
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45. Translational Entropy and Dispersion Energy Jointly Drive the Adsorption of Urea to Cellulose.

Author

Chen P, Nishiyama Y, Wohlert J, Lu A, Mazeau K, and Ismail AE

Abstract

The adsorption of urea on cellulose at room temperature has been studied using adsorption isotherm experiments and molecular dynamics (MD) simulations. The immersion of cotton cellulose into bulk urea solutions with concentrations between 0.01 and 0.30 g/mL led to a decrease in urea concentration in all solutions, allowing the adsorption of urea on the cellulose surface to be measured quantitatively. MD simulations suggest that urea molecules form sorption layers on both hydrophobic and hydrophilic surfaces. Although electrostatic interactions accounted for the majority of the calculated interaction energy between urea and cellulose, dispersion interactions were revealed to be the key driving force for the accumulation of urea around cellulose. The preferred orientation of urea and water molecules in the first solvation shell varied depending on the nature of the cellulose surface, but urea molecules were systematically oriented parallel to the hydrophobic plane of cellulose. The translational entropies of urea and water molecules, calculated from the velocity spectrum of the trajectory, are lower near the cellulose surface than in bulk. As urea molecules adsorb on cellulose and expel surface water into the bulk, the increase in the translational entropy of the water compensated for the decrease in the entropy of urea, resulting in a total entropy gain of the solvent system. Therefore, the cellulose-urea dispersion energy and the translational entropy gain of water are the main factors that drive the adsorption of urea on cellulose.

Published
2017
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