Interaction of OH with xylan and its hydrated complexes: structures and molecular dynamics study using elongation method

Lin Jin, Kai Liu, Yuriko Aoki

    Research output: Contribution to journalArticle

    Abstract

    The interaction of OH group with (xylan)12 and its hydrated complexes were theoretically studied using elongation optimization (ELG-OPT) method and elongation ab initio molecular dynamics simulation (ELG-MD) method. OH group could abstract a H-atom from the terminal xylan ring to form a complex (xylan)12 –H2O without any energy barrier. One and two extra water molecules were also added to the same terminal xylan ring. All the geometry optimization results obtained using elongation method were compared with conventional calculation results, and it suggested that ELG-OPT method worked well for (xylan)12, (xylan)12–OH, and its hydrated complexes. Moreover 10 ps ab initio molecular dynamics simulations were performed for complexes (xylan)12 –H2O, (xylan)12 –2H2O, and (xylan)12 –3H2O at 300 K, 500 K, and 700 K. (xylan)12 –H2O complex was stable at room temperature. However H2O molecule which was formed by OH group could move at 500 K. At 700 K the H-abstract reaction reversed. Adding an extra water molecule only accelerated the water transfer reaction, but no more chemical reactions occurred, and the transfer time decreased when the temperature increased. The complex (xylan)12 –H2O became very stable when adding two extra water molecules even at high temperature, and it indicated that two extra water molecules stabilized the complex (xylan)12 –H2O.

    Original languageEnglish
    JournalJournal of Molecular Modeling
    Volume21
    Issue number5
    DOIs
    Publication statusPublished - May 1 2015

    Fingerprint

    Xylans
    elongation
    Molecular dynamics
    Elongation
    molecular dynamics
    water
    molecules
    optimization
    interactions
    Molecules
    Water
    rings
    chemical reactions
    simulation
    room temperature
    geometry
    Energy barriers
    Computer simulation
    atoms
    Temperature

    All Science Journal Classification (ASJC) codes

    • Catalysis
    • Computer Science Applications
    • Physical and Theoretical Chemistry
    • Organic Chemistry
    • Computational Theory and Mathematics
    • Inorganic Chemistry

    Cite this

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    abstract = "The interaction of OH− group with (xylan)12 and its hydrated complexes were theoretically studied using elongation optimization (ELG-OPT) method and elongation ab initio molecular dynamics simulation (ELG-MD) method. OH− group could abstract a H-atom from the terminal xylan ring to form a complex (xylan)12 −–H2O without any energy barrier. One and two extra water molecules were also added to the same terminal xylan ring. All the geometry optimization results obtained using elongation method were compared with conventional calculation results, and it suggested that ELG-OPT method worked well for (xylan)12, (xylan)12–OH−, and its hydrated complexes. Moreover 10 ps ab initio molecular dynamics simulations were performed for complexes (xylan)12 −–H2O, (xylan)12 −–2H2O, and (xylan)12 −–3H2O at 300 K, 500 K, and 700 K. (xylan)12 −–H2O complex was stable at room temperature. However H2O molecule which was formed by OH− group could move at 500 K. At 700 K the H-abstract reaction reversed. Adding an extra water molecule only accelerated the water transfer reaction, but no more chemical reactions occurred, and the transfer time decreased when the temperature increased. The complex (xylan)12 −–H2O became very stable when adding two extra water molecules even at high temperature, and it indicated that two extra water molecules stabilized the complex (xylan)12 −–H2O.",
    author = "Lin Jin and Kai Liu and Yuriko Aoki",
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    T1 - Interaction of OH− with xylan and its hydrated complexes

    T2 - structures and molecular dynamics study using elongation method

    AU - Jin, Lin

    AU - Liu, Kai

    AU - Aoki, Yuriko

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    N2 - The interaction of OH− group with (xylan)12 and its hydrated complexes were theoretically studied using elongation optimization (ELG-OPT) method and elongation ab initio molecular dynamics simulation (ELG-MD) method. OH− group could abstract a H-atom from the terminal xylan ring to form a complex (xylan)12 −–H2O without any energy barrier. One and two extra water molecules were also added to the same terminal xylan ring. All the geometry optimization results obtained using elongation method were compared with conventional calculation results, and it suggested that ELG-OPT method worked well for (xylan)12, (xylan)12–OH−, and its hydrated complexes. Moreover 10 ps ab initio molecular dynamics simulations were performed for complexes (xylan)12 −–H2O, (xylan)12 −–2H2O, and (xylan)12 −–3H2O at 300 K, 500 K, and 700 K. (xylan)12 −–H2O complex was stable at room temperature. However H2O molecule which was formed by OH− group could move at 500 K. At 700 K the H-abstract reaction reversed. Adding an extra water molecule only accelerated the water transfer reaction, but no more chemical reactions occurred, and the transfer time decreased when the temperature increased. The complex (xylan)12 −–H2O became very stable when adding two extra water molecules even at high temperature, and it indicated that two extra water molecules stabilized the complex (xylan)12 −–H2O.

    AB - The interaction of OH− group with (xylan)12 and its hydrated complexes were theoretically studied using elongation optimization (ELG-OPT) method and elongation ab initio molecular dynamics simulation (ELG-MD) method. OH− group could abstract a H-atom from the terminal xylan ring to form a complex (xylan)12 −–H2O without any energy barrier. One and two extra water molecules were also added to the same terminal xylan ring. All the geometry optimization results obtained using elongation method were compared with conventional calculation results, and it suggested that ELG-OPT method worked well for (xylan)12, (xylan)12–OH−, and its hydrated complexes. Moreover 10 ps ab initio molecular dynamics simulations were performed for complexes (xylan)12 −–H2O, (xylan)12 −–2H2O, and (xylan)12 −–3H2O at 300 K, 500 K, and 700 K. (xylan)12 −–H2O complex was stable at room temperature. However H2O molecule which was formed by OH− group could move at 500 K. At 700 K the H-abstract reaction reversed. Adding an extra water molecule only accelerated the water transfer reaction, but no more chemical reactions occurred, and the transfer time decreased when the temperature increased. The complex (xylan)12 −–H2O became very stable when adding two extra water molecules even at high temperature, and it indicated that two extra water molecules stabilized the complex (xylan)12 −–H2O.

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