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© 2020 The Author(s).This data article contains the chemical structure of cellobiose, which was chosen as the model molecule of cellulose. A brief diagram of the reaction system established by Packmol containing celluloses, hydroxyl radicals and water for ReaxFF kinetic simulation as well as the energy change curve obtained during the optimization process were provided. The total ion current (TIC) and product species of the reaction of cellobiose with Fenton's regent given by GC-MS were displayed, respectively. A brief diagram of the OH
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