caa a22 4500 60551335X CHVBK 20210128100659.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00894-015-2666-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2666-5 Interaction of OH− with xylan and its hydrated complexes: structures and molecular dynamics study using elongation method [Elektronische Daten] [Lin Jin, Kai Liu, Yuriko Aoki] 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 10ps ab initio molecular dynamics simulations were performed for complexes (xylan)12 −-H2O, (xylan)12 −-2H2O, and (xylan)12 −-3H2O at 300K, 500K, and 700K. (xylan)12 −-H2O complex was stable at room temperature. However H2O molecule which was formed by OH− group could move at 500K. At 700K 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. Springer-Verlag Berlin Heidelberg, 2015 Alkali nationallicence Elongation (ELG) method nationallicence Hydrated complex nationallicence Molecular dynamics simulations nationallicence Xylan nationallicence Jin Lin Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, 816-8580, Fukuoka, Japan aut Liu Kai Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, 816-8580, Fukuoka, Japan aut Aoki Yuriko Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, 816-8580, Fukuoka, Japan aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-10 1610-2940 21:5<1 2015 21 894 https://doi.org/10.1007/s00894-015-2666-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2666-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Jin Lin Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, 816-8580, Fukuoka, Japan aut NATIONALLICENCE 700 1- Liu Kai Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, 816-8580, Fukuoka, Japan aut NATIONALLICENCE 700 1- Aoki Yuriko Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, 816-8580, Fukuoka, Japan aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-10 1610-2940 21:5<1 2015 21 894