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

作者: Lin Jin , Kai Liu , Yuriko Aoki

DOI: 10.1007/S00894-015-2666-5

关键词: Organic chemistryCrystallographyAlkali metalXylan (coating)Ring (chemistry)ChemistryChemical reactionMoleculeMolecular dynamicsEnergy minimizationElongation

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

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