Simulation of a cellulose fiber in ionic liquid suggests a synergistic approach to dissolution

Mostofian, Barmak; Smith, Jeremy C.; Cheng, Xiaolin

doi:10.1007/s10570-013-0018-0

Title: Simulation of a cellulose fiber in ionic liquid suggests a synergistic approach to dissolution

Journal Article · Sun Aug 11 00:00:00 EDT 2013 · Cellulose

DOI:https://doi.org/10.1007/s10570-013-0018-0· OSTI ID:1376299

Mostofian, Barmak ^[1]; Smith, Jeremy C. ^[2]; Cheng, Xiaolin ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Molecular Biophysics; Univ. of Tennessee, Knoxville, TN (United States). Graduate School of Genome Science and Technology
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Molecular Biophysics; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Biochemistry, Cellular & Molecular Biology

Ionic liquids dissolve cellulose in a more efficient and environmentally acceptable way than conventional methods in aqueous solution. An understanding of how ionic liquids act on cellulose is essential for improving pretreatment conditions and thus detailed knowledge of the interactions between the cations, anions and cellulose is necessary. Here in this study, to explore ionic liquid effects, we perform all-atom molecular dynamics simulations of a cellulose microfibril in 1-butyl-3-methylimidazolium chloride and analyze site–site interactions and cation orientations at the solute–solvent interface. The results indicate that Cl^- anions predominantly interact with cellulose surface hydroxyl groups but with differences between chains of neighboring cellulose layers, referred to as center and origin chains; Cl- binds to C3-hydroxyls on the origin chains but to C2- and C6-hydroxyls on the center chains, thus resulting in a distinct pattern along glucan chains of the hydrophilic fiber surfaces. In particular, Cl^- binding disrupts intrachain O3H–O5 hydrogen bonds on the origin chains but not those on the center chains. In contrast, Bmim⁺ cations stack preferentially on the hydrophobic cellulose surface, governed by non-polar interactions with cellulose. Complementary to the polar interactions between Cl^- and cellulose, the stacking interaction between solvent cation rings and cellulose pyranose rings can compensate the interaction between stacked cellulose layers, thus stabilizing detached cellulose chains. Moreover, a frequently occurring intercalation of Bmim⁺ on the hydrophilic surface is observed, which by separating cellulose layers can also potentially facilitate the initiation of fiber disintegration. The results provide a molecular description why ionic liquids are ideal cellulose solvents, the concerted action of anions and cations on the hydrophobic and hydrophilic surfaces being key to the efficient dissolution of the amphiphilic carbohydrate.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER); National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725; TG-MCA08X032

OSTI ID:: 1376299

Journal Information:: Cellulose, Vol. 21, Issue 2; ISSN 0969-0239

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 42 works

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References (75)

Hydrogen Bond Acceptor Properties of Ionic Liquids and Their Effect on Cellulose Solubility Sellin, M.; Ondruschka, B.; Stark, A. ACS Symposium Series https://doi.org/10.1021/bk-2010-1033.ch006	book	January 2010
Molecular Dynamics Study of Polysaccharides in Binary Solvent Mixtures of an Ionic Liquid and Water Liu, Hanbin; Sale, Kenneth L.; Simmons, Blake A. The Journal of Physical Chemistry B, Vol. 115, Issue 34 https://doi.org/10.1021/jp111738q	journal	September 2011
Dissolution of Cellose with Ionic Liquids Swatloski, Richard P.; Spear, Scott K.; Holbrey, John D. Journal of the American Chemical Society, Vol. 124, Issue 18, p. 4974-4975 https://doi.org/10.1021/ja025790m	journal	May 2002
Dissolution of cellulose with ionic liquids and its application: a mini-review Zhu, Shengdong; Wu, Yuanxin; Chen, Qiming Green Chemistry, Vol. 8, Issue 4, p. 325-327 https://doi.org/10.1039/b601395c	journal	January 2006
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation Hess, Berk; Kutzner, Carsten; van der Spoel, David Journal of Chemical Theory and Computation, Vol. 4, Issue 3 https://doi.org/10.1021/ct700301q	journal	February 2008
When Sugars Get Wet. A Comprehensive Study of the Behavior of Water on the Surface of Oligosaccharides Ramadugu, Sai Kumar; Chung, Ying-Hua; Xia, Junchao The Journal of Physical Chemistry B, Vol. 113, Issue 31 https://doi.org/10.1021/jp904981v	journal	August 2009
Simulation studies of the insolubility of cellulose Bergenstråhle, Malin; Wohlert, Jakob; Himmel, Michael E. Carbohydrate Research, Vol. 345, Issue 14 https://doi.org/10.1016/j.carres.2010.06.017	journal	September 2010
Comparison of dilute acid and ionic liquid pretreatment of switchgrass: Biomass recalcitrance, delignification and enzymatic saccharification Li, Chenlin; Knierim, Bernhard; Manisseri, Chithra Bioresource Technology, Vol. 101, Issue 13 https://doi.org/10.1016/j.biortech.2009.10.066	journal	July 2010
Enhancement of cellulose saccharification kinetics using an ionic liquid pretreatment step Dadi, Anantharam P.; Varanasi, Sasidhar; Schall, Constance A. Biotechnology and Bioengineering, Vol. 95, Issue 5, p. 904-910 https://doi.org/10.1002/bit.21047	journal	January 2006
Comparison of simple potential functions for simulating liquid water Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D. The Journal of Chemical Physics, Vol. 79, Issue 2 https://doi.org/10.1063/1.445869	journal	July 1983
X-ray Structure of Mercerized Cellulose II at 1 Å Resolution Langan, Paul; Nishiyama, Yoshiharu; Chanzy, Henri Biomacromolecules, Vol. 2, Issue 2 https://doi.org/10.1021/bm005612q	journal	June 2001
Rationalizing cellulose (in)solubility: reviewing basic physicochemical aspects and role of hydrophobic interactions Medronho, Bruno; Romano, Anabela; Miguel, Maria Graça Cellulose, Vol. 19, Issue 3 https://doi.org/10.1007/s10570-011-9644-6	journal	January 2012
The Stability of Cellulose: A Statistical Perspective from a Coarse-Grained Model of Hydrogen-Bond Networks Shen, Tongye; Gnanakaran, S. Biophysical Journal, Vol. 96, Issue 8 https://doi.org/10.1016/j.bpj.2008.12.3953	journal	April 2009
Pretreatment technologies for an efficient bioethanol production process based on enzymatic hydrolysis: A review Alvira, P.; Tomás-Pejó, E.; Ballesteros, M. Bioresource Technology, Vol. 101, Issue 13, p. 4851-4861 https://doi.org/10.1016/j.biortech.2009.11.093	journal	July 2010
Dissolution and regeneration of cellulose in NaOH/thiourea aqueous solution Zhang, Lina; Ruan, Dong; Gao, Shanjun Journal of Polymer Science Part B: Polymer Physics, Vol. 40, Issue 14 https://doi.org/10.1002/polb.10215	journal	June 2002
Effects of Cationic Structure on Cellulose Dissolution in Ionic Liquids: A Molecular Dynamics Study Zhao, Yuling; Liu, Xiaomin; Wang, Jianji ChemPhysChem, Vol. 13, Issue 13 https://doi.org/10.1002/cphc.201200286	journal	June 2012
Exploring new strategies for cellulosic biofuels production Langan, Paul; Gnanakaran, S.; Rector, Kirk D. Energy & Environmental Science, Vol. 4, Issue 10 https://doi.org/10.1039/c1ee01268a	journal	January 2011
Correlations in the Structure and Dynamics of Ionic Liquids Gray-Weale, Angus Australian Journal of Chemistry, Vol. 62, Issue 4 https://doi.org/10.1071/CH09056	journal	January 2009
Reversible swelling of the cell wall of poplar biomass by ionic liquid at room temperature Lucas, Marcel; Wagner, Greg L.; Nishiyama, Yoshiharu Bioresource Technology, Vol. 102, Issue 6, p. 4518-4523 https://doi.org/10.1016/j.biortech.2010.12.087	journal	March 2011
Understanding the Interactions of Cellulose with Ionic Liquids: A Molecular Dynamics Study Liu, Hanbin; Sale, Kenneth L.; Holmes, Bradley M. The Journal of Physical Chemistry B, Vol. 114, Issue 12 https://doi.org/10.1021/jp9117437	journal	April 2010
GLYCAM06: A generalizable biomolecular force field. Carbohydrates: GLYCAM06 Kirschner, Karl N.; Yongye, Austin B.; Tschampel, Sarah M. Journal of Computational Chemistry, Vol. 29, Issue 4 https://doi.org/10.1002/jcc.20820	journal	September 2007
Neutron crystallographic and molecular dynamics studies of the structure of ammonia-cellulose I: rearrangement of hydrogen bonding during the treatment of cellulose with ammonia Wada, Masahisa; Nishiyama, Yoshiharu; Bellesia, Giovanni Cellulose, Vol. 18, Issue 2 https://doi.org/10.1007/s10570-010-9488-5	journal	January 2011
Canonical sampling through velocity rescaling Bussi, Giovanni; Donadio, Davide; Parrinello, Michele The Journal of Chemical Physics, Vol. 126, Issue 1 https://doi.org/10.1063/1.2408420	journal	January 2007
Polarity of ionic liquids determined empirically by means of solvatochromic pyridinium N-phenolate betaine dyes Reichardt, Christian Green Chemistry, Vol. 7, Issue 5 https://doi.org/10.1039/b500106b	journal	January 2005
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems Darden, Tom; York, Darrin; Pedersen, Lee The Journal of Chemical Physics, Vol. 98, Issue 12 https://doi.org/10.1063/1.464397	journal	June 1993
Enzymatic hydrolysis of cellulose materials treated with ionic liquid [BMIM] Cl Liu, Liying; Chen, Hongzhang Chinese Science Bulletin, Vol. 51, Issue 20 https://doi.org/10.1007/s11434-006-2134-9	journal	October 2006
Probing the Early Events Associated with Liquid Ammonia Pretreatment of Native Crystalline Cellulose Bellesia, Giovanni; Chundawat, Shishir P. S.; Langan, Paul The Journal of Physical Chemistry B, Vol. 115, Issue 32 https://doi.org/10.1021/jp2048844	journal	August 2011
Molecular dynamics with coupling to an external bath Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Journal of Chemical Physics, Vol. 81, Issue 8 https://doi.org/10.1063/1.448118	journal	October 1984
Thermal Response in Crystalline Iβ Cellulose: A Molecular Dynamics Study Bergenstråhle, Malin; Berglund, Lars A.; Mazeau, Karim The Journal of Physical Chemistry B, Vol. 111, Issue 30 https://doi.org/10.1021/jp072258i	journal	August 2007
Transition of Cellulose Crystalline Structure and Surface Morphology of Biomass as a Function of Ionic Liquid Pretreatment and Its Relation to Enzymatic Hydrolysis Cheng, Gang; Varanasi, Patanjali; Li, Chenlin Biomacromolecules, Vol. 12, Issue 4 https://doi.org/10.1021/bm101240z	journal	April 2011
The solvation structures of cellulose microfibrils in ionic liquids Mostofian, Barmak; Smith, Jeremy C.; Cheng, Xiaolin Interdisciplinary Sciences: Computational Life Sciences, Vol. 3, Issue 4 https://doi.org/10.1007/s12539-011-0111-8	journal	December 2011
Computer simulation studies of microcrystalline cellulose Iβ Matthews, James F.; Skopec, Cathy E.; Mason, Philip E. Carbohydrate Research, Vol. 341, Issue 1 https://doi.org/10.1016/j.carres.2005.09.028	journal	January 2006
Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient Kowsari, M. H.; Alavi, Saman; Ashrafizaadeh, Mahmud The Journal of Chemical Physics, Vol. 129, Issue 22 https://doi.org/10.1063/1.3035978	journal	December 2008
High-Temperature Behavior of Cellulose I Matthews, James F.; Bergenstråhle, Malin; Beckham, Gregg T. The Journal of Physical Chemistry B, Vol. 115, Issue 10 https://doi.org/10.1021/jp1106839	journal	March 2011
Depolymerization of Cellulose Using Solid Catalysts in Ionic Liquids Rinaldi, Roberto; Palkovits, Regina; Schüth, Ferdi Angewandte Chemie International Edition, Vol. 47, Issue 42, p. 8047-8050 https://doi.org/10.1002/anie.200802879	journal	October 2008
Crystal Structure and Hydrogen Bonding System in Cellulose I _α from Synchrotron X-ray and Neutron Fiber Diffraction Nishiyama, Yoshiharu; Sugiyama, Junji; Chanzy, Henri Journal of the American Chemical Society, Vol. 125, Issue 47 https://doi.org/10.1021/ja037055w	journal	November 2003
High-throughput screening for ionic liquids dissolving (ligno-)cellulose Zavrel, Michael; Bross, Daniela; Funke, Matthias Bioresource Technology, Vol. 100, Issue 9, p. 2580-2587 https://doi.org/10.1016/j.biortech.2008.11.052	journal	May 2009
Role of Cation Symmetry in Intermolecular Structure and Dynamics of Room Temperature Ionic Liquids: Simulation Studies Raju, S. G.; Balasubramanian, S. The Journal of Physical Chemistry B, Vol. 114, Issue 19 https://doi.org/10.1021/jp9120673	journal	May 2010
On the Molecular Origins of Biomass Recalcitrance: The Interaction Network and Solvation Structures of Cellulose Microfibrils Gross, Adam S.; Chu, Jhih-Wei The Journal of Physical Chemistry B, Vol. 114, Issue 42 https://doi.org/10.1021/jp106452m	journal	October 2010
Crystal Structure and Hydrogen-Bonding System in Cellulose Iβ from Synchrotron X-ray and Neutron Fiber Diffraction Nishiyama, Yoshiharu; Langan, Paul; Chanzy, Henri Journal of the American Chemical Society, Vol. 124, Issue 31 https://doi.org/10.1021/ja0257319	journal	August 2002
Ionic liquid processing of cellulose Wang, Hui; Gurau, Gabriela; Rogers, Robin D. Chemical Society Reviews, Vol. 41, Issue 4 https://doi.org/10.1039/c2cs15311d	journal	January 2012
Interactions of Ionic Liquids with Polysaccharides – 2: Cellulose Heinze, Thomas; Dorn, Susann; Schöbitz, Michael Macromolecular Symposia, Vol. 262, Issue 1 https://doi.org/10.1002/masy.200850202	journal	January 2008
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
Design of Cellulose Dissolving Ionic Liquids Inspired by Nature Ohira, Kazutaka; Abe, Yoshikazu; Kawatsura, Motoi ChemSusChem, Vol. 5, Issue 2 https://doi.org/10.1002/cssc.201100427	journal	January 2012
Mitigation of cellulose recalcitrance to enzymatic hydrolysis by ionic liquid pretreatment Dadi, Anantharam P.; Schall, Constance A.; Varanasi, Sasidhar Applied Biochemistry and Biotechnology, Vol. 137-140, Issue 1-12, p. 407-421 https://doi.org/10.1007/s12010-007-9068-9	journal	April 2007
Dissecting Force Interactions in Cellulose Deconstruction Reveals the Required Solvent Versatility for Overcoming Biomass Recalcitrance Cho, Hyung Min; Gross, Adam S.; Chu, Jhih-Wei Journal of the American Chemical Society, Vol. 133, Issue 35 https://doi.org/10.1021/ja2046155	journal	September 2011
Refined potential model for atomistic simulations of ionic liquid [bmim][PF6] Bhargava, B. L.; Balasubramanian, S. The Journal of Chemical Physics, Vol. 127, Issue 11 https://doi.org/10.1063/1.2772268	journal	September 2007
Single particle dynamics in ionic liquids of 1-alkyl-3-methylimidazolium cations Urahata, Sérgio M.; Ribeiro, Mauro C. C. The Journal of Chemical Physics, Vol. 122, Issue 2 https://doi.org/10.1063/1.1826035	journal	January 2005
High-resolution 13C NMR studies of cellulose and cellulose oligomers in ionic liquid solutions Moulthrop, Jason S.; Swatloski, Richard P.; Moyna, Guillermo Chemical Communications, Issue 12 https://doi.org/10.1039/b417745b	journal	January 2005
Cellulose pretreatment with 1-n-butyl-3-methylimidazolium chloride for solid acid-catalyzed hydrolysis Kim, Soo-Jin; Dwiatmoko, Adid Adep; Choi, Jae Wook Bioresource Technology, Vol. 101, Issue 21 https://doi.org/10.1016/j.biortech.2010.06.047	journal	November 2010
Entropy of cellulose dissolution in water and in the ionic liquid 1-butyl-3-methylimidazolim chloride Gross, Adam S.; Bell, Alexis T.; Chu, Jhih-Wei Physical Chemistry Chemical Physics, Vol. 14, Issue 23 https://doi.org/10.1039/c2cp40417f	journal	January 2012
A Revised Structure and Hydrogen-Bonding System in Cellulose II from a Neutron Fiber Diffraction Analysis Langan, P.; Nishiyama, Y.; Chanzy, H. Journal of the American Chemical Society, Vol. 121, Issue 43 https://doi.org/10.1021/ja9916254	journal	November 1999
Glucose Solvation by the Ionic Liquid 1,3-Dimethylimidazolium Chloride: A Simulation Study Youngs, T. G. A.; Hardacre, C.; Holbrey, J. D. The Journal of Physical Chemistry B, Vol. 111, Issue 49 https://doi.org/10.1021/jp076728k	journal	December 2007
Restructuring the Crystalline Cellulose Hydrogen Bond Network Enhances Its Depolymerization Rate Chundawat, Shishir P. S.; Bellesia, Giovanni; Uppugundla, Nirmal Journal of the American Chemical Society, Vol. 133, Issue 29 https://doi.org/10.1021/ja2011115	journal	July 2011
Effect of digestion by pure cellulases on crystallinity and average chain length for bacterial and microcrystalline celluloses Chen, Yao; Stipanovic, Arthur J.; Winter, William T. Cellulose, Vol. 14, Issue 4 https://doi.org/10.1007/s10570-007-9115-2	journal	March 2007
Transfer matrix approach to the hydrogen-bonding in cellulose I α fibrils describes the recalcitrance to thermal deconstruction Klein, Heinrich C. R.; Cheng, Xiaolin; Smith, Jeremy C. The Journal of Chemical Physics, Vol. 135, Issue 8 https://doi.org/10.1063/1.3626274	journal	August 2011
About the structure of cellulose: debating the Lindman hypothesis Glasser, Wolfgang G.; Atalla, Rajai H.; Blackwell, John Cellulose, Vol. 19, Issue 3 https://doi.org/10.1007/s10570-012-9691-7	journal	March 2012
LINCS: A linear constraint solver for molecular simulations Hess, Berk; Bekker, Henk; Berendsen, Herman J. C. Journal of Computational Chemistry, Vol. 18, Issue 12 https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H	journal	September 1997
On the mechanism of dissolution of cellulose Lindman, Björn; Karlström, Gunnar; Stigsson, Lars Journal of Molecular Liquids, Vol. 156, Issue 1 https://doi.org/10.1016/j.molliq.2010.04.016	journal	September 2010
Ionic-Liquid Induced Changes in Cellulose Structure Associated with Enhanced Biomass Hydrolysis Samayam, Indira P.; Hanson, B. Leif; Langan, Paul Biomacromolecules, Vol. 12, Issue 8 https://doi.org/10.1021/bm200736a	journal	August 2011
Swelling behavior of the cellulose Iβ crystal models by molecular dynamics Yui, Toshifumi; Nishimura, Shinya; Akiba, Shingo Carbohydrate Research, Vol. 341, Issue 15 https://doi.org/10.1016/j.carres.2006.04.051	journal	November 2006
Applications of Ionic Liquids in Carbohydrate Chemistry: A Window of Opportunities El Seoud, Omar A.; Koschella, Andreas; Fidale, Ludmila C. Biomacromolecules, Vol. 8, Issue 9 https://doi.org/10.1021/bm070062i	journal	September 2007
Where are ionic liquid strategies most suited in the pursuit of chemicals and energy from lignocellulosic biomass? Sun, Ning; Rodríguez, Héctor; Rahman, Mustafizur Chem. Commun., Vol. 47, Issue 5 https://doi.org/10.1039/C0CC03990J	journal	January 2011
Computer Simulation of a “Green Chemistry” Room-Temperature Ionic Solvent Margulis, C. J.; Stern, H. A.; Berne, B. J. The Journal of Physical Chemistry B, Vol. 106, Issue 46 https://doi.org/10.1021/jp021392u	journal	November 2002
Investigations of solvent–solute interactions in room temperature ionic liquids using solvatochromic dyes Muldoon, Mark J.; Gordon, Charles M.; Dunkin, Ian R. Journal of the Chemical Society, Perkin Transactions 2, Issue 4 https://doi.org/10.1039/b101449h	journal	January 2001
A smooth particle mesh Ewald method Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470117	journal	November 1995
Ionic Liquids — Promising but Challenging Solvents for Homogeneous Derivatization of Cellulose Gericke, Martin; Fardim, Pedro; Heinze, Thomas Molecules, Vol. 17, Issue 6 https://doi.org/10.3390/molecules17067458	journal	June 2012
A Refined Force Field for Molecular Simulation of Imidazolium-Based Ionic Liquids Liu, Zhiping; Huang, Shiping; Wang, Wenchuan The Journal of Physical Chemistry B, Vol. 108, Issue 34 https://doi.org/10.1021/jp048369o	journal	August 2004
Sustainable chemistry: imidazolium salts in biomass conversion and CO 2 fixation Zhang, Yugen; Chan, Jin Young Gerentt Energy Environ. Sci., Vol. 3, Issue 4 https://doi.org/10.1039/B914206A	journal	January 2010
Design of Polar Ionic Liquids To Solubilize Cellulose without Heating Fukaya, Yukinobu; Hayashi, Kensaku; Kim, Seung Seob ACS Symposium Series https://doi.org/10.1021/bk-2010-1033.ch002	book	January 2010
Dissolution of Cellulose in Ionic Liquids and Its Application for Cellulose Processing and Modification ChuanFu, Liu; RunCang, Sun; AiPing, Zhang ACS Symposium Series https://doi.org/10.1021/bk-2010-1033.ch016	book	January 2010
Depolymerization of Cellulose Using Solid Catalysts in Ionic Liquids Rinaldi, Roberto; Palkovits, Regina; Schüth, Ferdi Angewandte Chemie, Vol. 120, Issue 42 https://doi.org/10.1002/ange.200802879	journal	October 2008
Improving the specificity of organophosphorus hydrolase to acephate by mutagenesis at its binding site: a computational study Badakhshan, Reza; Mohammadi, Mozafar; Farnoosh, Gholamreza Journal of Molecular Modeling, Vol. 27, Issue 6 https://doi.org/10.1007/s00894-021-04749-6	journal	May 2021
Polarity of Ionic Liquids Determined Empirically by Means of Solvatochromic Pyridinium N-Phenolate Betaine Dyes Reichardt, Christian ChemInform, Vol. 36, Issue 49 https://doi.org/10.1002/chin.200549266	journal	December 2005
Dissolution of Cellulose with Ionic Liquids and Its Application: A Mini-Review Zhu, Shengdong; Wu, Yuanxin; Chen, Qiming ChemInform, Vol. 37, Issue 30 https://doi.org/10.1002/chin.200630262	journal	July 2006

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Title: Simulation of a cellulose fiber in ionic liquid suggests a synergistic approach to dissolution

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