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The Adsorption Mechanism of Cellulose Hydrogel by Computational Simulation

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Cellulose-Based Superabsorbent Hydrogels

Part of the book series: Polymers and Polymeric Composites: A Reference Series ((POPOC))

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Abstract

In this chapter, different adsorption mechanisms of cellulose hydrogel will be investigated. For this aim, computational simulation will be used. On an atomistic scale, cellulose hydrogel has different hydrogen bond properties. The OH groups can only act as hydrogen bond acceptors, but due to the negative charge density, there are still more water molecules assembled around adsorbents. Besides intermolecular hydrogen bonding, it has some hydrophobic properties. It means that some hydrophobic materials can be adsorbed on the surface of cellulose hydrogel at specific conditions. Most force fields for this simulation are empirical and consist of a summation of bonded forces associated with chemical bonds, bond angles, and bond dihedrals and nonbonded forces associated with van der Waals forces and electrostatic charge. Empirical potentials represent quantum mechanical effects in a limited way through ad hoc functional approximations.

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Authors and Affiliations

  1. Department of Laboratory Sciences, School of Paramedicine, Shahid Sadoughi University of Medical Sciences, Yazd, Iran

    Ali Jebali

  2. Medical Biotechnology Research Center, Ashkezar Branch, Islamic Azad University, Ashkezar, Yazd, Iran

    Ali Jebali

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  1. Ali Jebali
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Correspondence to Ali Jebali .

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Editors and Affiliations

  1. Department of Applied Chemistry & Chemical Engineering, University of Rajshahi, Rajshahi, Bangladesh

    Md. Ibrahim H. Mondal

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Jebali, A. (2018). The Adsorption Mechanism of Cellulose Hydrogel by Computational Simulation. In: Mondal, M. (eds) Cellulose-Based Superabsorbent Hydrogels. Polymers and Polymeric Composites: A Reference Series. Springer, Cham. https://doi.org/10.1007/978-3-319-76573-0_14-1

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  • DOI: https://doi.org/10.1007/978-3-319-76573-0_14-1

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-319-76573-0

  • Online ISBN: 978-3-319-76573-0

  • eBook Packages: Springer Reference Chemistry and Mat. ScienceReference Module Physical and Materials ScienceReference Module Chemistry, Materials and Physics

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