Dynamics of water bound to crystalline cellulose View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2017-12

AUTHORS

Hugh O’Neill, Sai Venkatesh Pingali, Loukas Petridis, Junhong He, Eugene Mamontov, Liang Hong, Volker Urban, Barbara Evans, Paul Langan, Jeremy C. Smith, Brian H. Davison

ABSTRACT

Interactions of water with cellulose are of both fundamental and technological importance. Here, we characterize the properties of water associated with cellulose using deuterium labeling, neutron scattering and molecular dynamics simulation. Quasi-elastic neutron scattering provided quantitative details about the dynamical relaxation processes that occur and was supported by structural characterization using small-angle neutron scattering and X-ray diffraction. We can unambiguously detect two populations of water associated with cellulose. The first is "non-freezing bound" water that gradually becomes mobile with increasing temperature and can be related to surface water. The second population is consistent with confined water that abruptly becomes mobile at ~260 K, and can be attributed to water that accumulates in the narrow spaces between the microfibrils. Quantitative analysis of the QENS data showed that, at 250 K, the water diffusion coefficient was 0.85 ± 0.04 × 10-10 m2sec-1 and increased to 1.77 ± 0.09 × 10-10 m2sec-1 at 265 K. MD simulations are in excellent agreement with the experiments and support the interpretation that water associated with cellulose exists in two dynamical populations. Our results provide clarity to previous work investigating the states of bound water and provide a new approach for probing water interactions with lignocellulose materials. More... »

PAGES

11840

Identifiers

URI

http://scigraph.springernature.com/pub.10.1038/s41598-017-12035-w

DOI

http://dx.doi.org/10.1038/s41598-017-12035-w

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1091688668

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/28928470


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