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

Content Provider	Springer Nature Link
Author	Bergenstråhle Wohlert, Malin Berglund, Lars A. Brady, John W. Larsson, P. Tomas Westlund, Per Olof Wohlert, Jakob
Copyright Year	2011
Abstract	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 13C 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 Iβ crystal. Also dynamic properties of the cellulose surfaces, probed by spin-lattice relaxation time 13CT 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.
Starting Page	1
Ending Page	12
Page Count	12
File Format	PDF
ISSN	09690239
Journal	Cellulose
Volume Number	19
Issue Number	1
e-ISSN	1572882X
Language	English
Publisher	Springer Netherlands
Publisher Date	2011-11-15
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Cellulose Urea Solid state NMR Molecular dynamics simulation Bioorganic Chemistry Organic Chemistry Physical Chemistry Polymer Sciences
Content Type	Text
Resource Type	Article
Subject	Polymers and Plastics

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Structural analysis of polymer-brush-type cellulose β-ketoesters by molecular dynamics simulation

Dissolution of cellulose in aqueous NaOH/urea solution: role of urea

The mechanism of cellulose solubilization by urea studied by molecular simulation

13C-detection two-dimensional NMR approaches for cellulose derivatives

Study on the interaction between urea and cellulose by combining solid-state 13C CP/MAS NMR and extended Hückel charges

Modification of crystallinity and pore size distribution in coagulated cellulose films

Effects of periodate oxidation on cellulose polymorphs

Dynamics property recovery of archaeological-wood fibers treated with polyethylene glycol demonstrated by high-resolution solid-state NMR

Structural changes in the molecular sheets along (hk0) planes derived from cellulose Iβ by molecular dynamics simulations

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

Similar Documents

Structural analysis of polymer-brush-type cellulose β-ketoesters by molecular dynamics simulation

Dissolution of cellulose in aqueous NaOH/urea solution: role of urea

The mechanism of cellulose solubilization by urea studied by molecular simulation

13C-detection two-dimensional NMR approaches for cellulose derivatives

Study on the interaction between urea and cellulose by combining solid-state 13C CP/MAS NMR and extended Hückel charges

Modification of crystallinity and pore size distribution in coagulated cellulose films

Effects of periodate oxidation on cellulose polymorphs

Dynamics property recovery of archaeological-wood fibers treated with polyethylene glycol demonstrated by high-resolution solid-state NMR

Structural changes in the molecular sheets along (hk0) planes derived from cellulose Iβ by molecular dynamics simulations

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