Concentration enrichment of urea at cellulose surfaces: results from molecular dynamics simulations and NMR spectroscopy

Bergenstråhle-Wohlert, MalinKTH,Fiber- och polymerteknologi,Wallenberg Wood Science Center (author)

Concentration enrichment of urea at cellulose surfaces : results from molecular dynamics simulations and NMR spectroscopy

QC 20120403
Published online 15 November 2011
A combined solid-state NMR and Molecular Dynamics simulation study of cellulose in urea aqueous solution and in pure water was conducted. It was found that the local concentration of urea is significantly enhanced at the cellulose/solution interface. There, urea molecules interact directly with the cellulose through both hydrogen bonds and favorable dispersion interactions, which seem to be the driving force behind the aggregation. The CP/MAS (13)C spectra was affected by the presence of urea at high concentrations, most notably the signal at 83.4 ppm, which has previously been assigned to C4 atoms in cellulose chains located at surfaces parallel to the (110) crystallographic plane of the cellulose I beta crystal. Also dynamic properties of the cellulose surfaces, probed by spin-lattice relaxation time (13)CT (1) measurements of C4 atoms, are affected by the addition of urea. Molecular Dynamics simulations reproduce the trends of the T (1) measurements and lends new support to the assignment of signals from individual surfaces. That urea in solution is interacting directly with cellulose may have implications on our understanding of the mechanisms behind cellulose dissolution in alkali/urea aqueous solutions.

Berglund, Lars A.KTH,Biokompositer,Wallenberg Wood Science Center(Swepub:kth)u1wqz3r1 (author)
Brady, John W. (author)
Larsson, Per TomasRISE,KTH,Wallenberg Wood Science Center,Innventia(Swepub:kth)u1hs9pvz (author)
Westlund, Per-OlofUmeå universitet,Kemiska institutionen(Swepub:umu)pewe0001 (author)
Wohlert, JakobKTH,Fiber- och polymerteknologi,Wallenberg Wood Science Center(Swepub:kth)u1c87akd (author)
KTHFiber- och polymerteknologi (creator_code:org_t)

In:Cellulose: Springer Science and Business Media LLC19:1, s. 1-120969-02391572-882X

By the author/editor: Bergenstråhle-Wo ...; Berglund, Lars A ...; Brady, John W.; Larsson, Per Tom ...; Westlund, Per-Ol ...; Wohlert, Jakob

About the subject

ENGINEERING AND TECHNOLOGY: ENGINEERING AND ...; and Materials Engine ...; and Paper Pulp and F ...

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Organic Chemistr ...

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