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Molecular Simulation Volume 32, 2006 - Issue 2
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Original Articles

Molecular dynamic studies of the compatibility of some cellulose derivatives with selected ionic liquids

B. Derecskei Lyondell Chemicals, Research Center Baltimore, Glen Burnie, MD, USACorrespondence[email protected]
&
A. Derecskei-Kovacs Lyondell Chemicals, Research Center Baltimore, Glen Burnie, MD, USA
Pages 109-115 | Received 01 Jan 2006, Accepted 01 Mar 2006, Published online: 31 Jan 2007

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Youyuan Wang, Peng Fan, Miao Tian & Bijun Chen. (2015) Molecular simulation for the effect of electric fields on the yield behaviour and cracking process of insulation paper. Molecular Simulation 41:14, pages 1137-1142.
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Bela Derecskei & Agnes Derecskei-Kovacs. (2008) Molecular modelling simulations to predict density and solubility parameters of ionic liquids. Molecular Simulation 34:10-15, pages 1167-1175.
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Articles from other publishers (41)

Mostafa Akhlaghi Bagherjeri, Hassan Monhemi, Abu Naser Md Ahsanul Haque & Maryam Naebe. (2024) Molecular mechanism of cellulose dissolution in N-methyl morpholine-N-oxide: A molecular dynamics simulation study. Carbohydrate Polymers 323, pages 121433.
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Yisa Luo, Xueni Sun, Jun Wang & Hui Shao. (2023) Synthesis, Performance and Mechanism of an Anionic Scale Inhibitor in a Salt System. ChemistrySelect 8:33.
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Zhiming Xu, Yu Zhao, Yuying Yan & Hao Zhang. (2023) Corrosion properties of sodium carboxymethyl cellulose on metal surface base on molecular dynamics simulation. Computational Materials Science 228, pages 112295.
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Le Thanh Mai Pham, Hemant Choudhary, Rahul Gauttam, Steven W. Singer, John M. Gladden, Blake A. Simmons, Seema Singh & Kenneth L. Sale. (2022) Revisiting Theoretical Tools and Approaches for the Valorization of Recalcitrant Lignocellulosic Biomass to Value-Added Chemicals. Frontiers in Energy Research 10.
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Yu Zhao, Zhiming Xu, Bingbing Wang & Jianjun He. (2019) Scale inhibition performance of sodium carboxymethyl cellulose on heat transfer surface at various temperatures: Experiments and molecular dynamics simulation. International Journal of Heat and Mass Transfer 141, pages 457-463.
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Yu Zhao, Zhiming Xu, Bingbing Wang & Jingtao Wang. (2019) The Inhibition of Sodium Carboxymethyl Cellulose on Calcite Growth by Molecular Dynamics Simulation. Macromolecular Theory and Simulations 28:5, pages 1900019.
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Anwar J. Sayyed, Niteen A. Deshmukh & Dipak V. Pinjari. (2019) A critical review of manufacturing processes used in regenerated cellulosic fibres: viscose, cellulose acetate, cuprammonium, LiCl/DMAc, ionic liquids, and NMMO based lyocell. Cellulose 26:5, pages 2913-2940.
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Niwanthi Dissanayake, Vidura D. Thalangamaarachchige, Shelby Troxell, Edward L. Quitevis & Noureddine Abidi. (2018) Substituent effects on cellulose dissolution in imidazolium-based ionic liquids. Cellulose 25:12, pages 6887-6900.
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Yao Li, Jianji Wang, Xiaomin Liu & Suojiang Zhang. (2018) Towards a molecular understanding of cellulose dissolution in ionic liquids: anion/cation effect, synergistic mechanism and physicochemical aspects. Chemical Science 9:17, pages 4027-4043.
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Wenzhuo Li, Shuaiyu Huang, Dingjia Xu, Yingying Zhao, Yuchao Zhang & Lin Zhang. (2017) Molecular dynamics simulations of the characteristics of sodium carboxymethyl cellulose with different degrees of substitution in a salt solution. Cellulose 24:9, pages 3619-3633.
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R. Hernández-Bravo, A. D. Miranda, O. Martínez-Mora, Z. Domínguez, J. M. Martínez-Magadán, R. García-Chávez & J. M. Domínguez-Esquivel. (2017) Calculation of the Solubility Parameter by COSMO-RS Methods and Its Influence on Asphaltene–Ionic Liquid Interactions. Industrial & Engineering Chemistry Research 56:17, pages 5107-5115.
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Marta L. S. Batista, Helena Passos, Bruno J. M. Henriques, Edward J. Maginn, Simão P. Pinho, Mara G. Freire, José R. B. Gomes & João A. P. Coutinho. (2016) Why are some cyano-based ionic liquids better glucose solvents than water?. Physical Chemistry Chemical Physics 18:28, pages 18958-18970.
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Liping He, Wenjun Li, Dachuan Chen, Dianwu Zhou, Gang Lu & Jianmin Yuan. (2015) Effects of amino silicone oil modification on properties of ramie fiber and ramie fiber/polypropylene composites. Materials & Design 77, pages 142-148.
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Xiao-long Fu, Xue-zhong Fan, Xue-hai Ju, Xiao-fei Qi, JI-zhen Li & Hong-jian Yu. (2015) Molecular dynamic simulations on the interaction between an HTPE polymer and energetic plasticizers in a solid propellant. RSC Advances 5:65, pages 52844-52851.
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Krishna M. Gupta & Jianwen Jiang. (2015) Cellulose dissolution and regeneration in ionic liquids: A computational perspective. Chemical Engineering Science 121, pages 180-189.
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Yan Zhou, Jeffrey Dyck, Todd W. Graham, Huimin Luo, Donovan N. Leonard & Jun Qu. (2014) Ionic Liquids Composed of Phosphonium Cations and Organophosphate, Carboxylate, and Sulfonate Anions as Lubricant Antiwear Additives. Langmuir 30:44, pages 13301-13311.
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Krishna M. Gupta, Zhongqiao Hu & Jianwen Jiang. (2013) Cellulose regeneration from a cellulose/ionic liquid mixture: the role of anti-solvents. RSC Advances 3:31, pages 12794.
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Krishna M. Gupta, Zhongqiao Hu & Jianwen Jiang. (2013) Molecular insight into cellulose regeneration from a cellulose/ionic liquid mixture: effects of water concentration and temperature. RSC Advances 3:13, pages 4425.
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Varinia S. Bernales, Aleksandr V. Marenich, Renato Contreras, Christopher J. Cramer & Donald G. Truhlar. (2012) Quantum Mechanical Continuum Solvation Models for Ionic Liquids. The Journal of Physical Chemistry B 116:30, pages 9122-9129.
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Martin Gericke, Pedro Fardim & Thomas Heinze. (2012) Ionic Liquids — Promising but Challenging Solvents for Homogeneous Derivatization of Cellulose. Molecules 17:6, pages 7458-7502.
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Hongyi Liu, Yan Li, Wendy E. Krause, Orlando J. Rojas & Melissa A. Pasquinelli. (2012) The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces. The Journal of Physical Chemistry B 116:5, pages 1570-1578.
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Rajdeep Singh Payal, R. Bharath, Ganga Periyasamy & S. Balasubramanian. (2012) Density Functional Theory Investigations on the Structure and Dissolution Mechanisms for Cellobiose and Xylan in an Ionic Liquid: Gas Phase and Cluster Calculations. The Journal of Physical Chemistry B 116:2, pages 833-840.
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Takeshi Ueki & Masayoshi Watanabe. (2012) Polymers in Ionic Liquids: Dawn of Neoteric Solvents and Innovative Materials. Bulletin of the Chemical Society of Japan 85:1, pages 33-50.
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Yanyan Jiang, Kun Zhang, Hui Li, Yezeng He & Xigui Song. (2012) Spontaneous encapsulation behavior of ionic liquid into carbon nanotube. Nanoscale 4:22, pages 7063.
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Marc Meunier. 2011. Industrial Applications of Molecular Simulations. Industrial Applications of Molecular Simulations i xxiv .
Krishna M. Gupta, Zhongqiao Hu & Jianwen Jiang. (2011) Mechanistic understanding of interactions between cellulose and ionic liquids: A molecular simulation study. Polymer 52:25, pages 5904-5911.
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Hanbin Liu, Kenneth L. Sale, Blake A. Simmons & Seema Singh. (2011) Molecular Dynamics Study of Polysaccharides in Binary Solvent Mixtures of an Ionic Liquid and Water. The Journal of Physical Chemistry B 115:34, pages 10251-10258.
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Yan Li, Hongyi Liu, Junlong Song, Orlando J. Rojas & Juan P. Hinestroza. (2011) Adsorption and Association of a Symmetric PEO-PPO-PEO Triblock Copolymer on Polypropylene, Polyethylene, and Cellulose Surfaces. ACS Applied Materials & Interfaces 3:7, pages 2349-2357.
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Shadpour Mallakpour & Zahra Rafiee. (2011) Ionic Liquids as Environmentally Friendly Solvents in Macromolecules Chemistry and Technology, Part II. Journal of Polymers and the Environment 19:2, pages 485-517.
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Haregewine Tadesse & Rafael Luque. (2011) Advances on biomass pretreatment using ionic liquids: An overview. Energy & Environmental Science 4:10, pages 3913.
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Ding Yu Xing, Na Peng & Tai-Shung Chung. (2010) Formation of Cellulose Acetate Membranes via Phase Inversion Using Ionic Liquid, [BMIM]SCN, As the Solvent. Industrial & Engineering Chemistry Research 49:18, pages 8761-8769.
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Hanbin Liu, Kenneth L. Sale, Bradley M. Holmes, Blake A. Simmons & Seema Singh. (2010) Understanding the Interactions of Cellulose with Ionic Liquids: A Molecular Dynamics Study. The Journal of Physical Chemistry B 114:12, pages 4293-4301.
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Michael Hummel, Gerhard Laus, Alexander Schwärzler, Gino Bentivoglio, Egon Rubatscher, Holger Kopacka, Klaus Wurst, Volker Kahlenberg, Thomas Gelbrich, Ulrich J. Griesser, Thomas Röder, Hedda K. Weber, Herwig Schottenberger & Herbert Sixta. 2010. Cellulose Solvents: For Analysis, Shaping and Chemical Modification. Cellulose Solvents: For Analysis, Shaping and Chemical Modification 229 259 .
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Przemysław Kubisa. (2009) Ionic liquids as solvents for polymerization processes—Progress and challenges. Progress in Polymer Science 34:12, pages 1333-1347.
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Yan Cao, Jin Wu, Jun Zhang, Huiquan Li, Yi Zhang & Jiasong He. (2009) Room temperature ionic liquids (RTILs): A new and versatile platform for cellulose processing and derivatization. Chemical Engineering Journal 147:1, pages 13-21.
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Takeshi Ueki & Masayoshi Watanabe. (2008) Macromolecules in Ionic Liquids: Progress, Challenges, and Opportunities. Macromolecules 41:11, pages 3739-3749.
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Changzhi Li, Qian Wang & Zongbao K. Zhao. (2008) Acid in ionic liquid: An efficient system for hydrolysis of lignocellulose. Green Chem. 10:2, pages 177-182.
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T. G. A. Youngs, C. Hardacre & J. D. Holbrey. (2007) Glucose Solvation by the Ionic Liquid 1,3-Dimethylimidazolium Chloride:  A Simulation Study. The Journal of Physical Chemistry B 111:49, pages 13765-13774.
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Changzhi Li & Zongbao K. Zhao. (2007) Efficient Acid‐Catalyzed Hydrolysis of Cellulose in Ionic Liquid. Advanced Synthesis & Catalysis 349:11-12, pages 1847-1850.
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Neil Winterton. (2006) Solubilization of polymers by ionic liquids. Journal of Materials Chemistry 16:44, pages 4281.
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