Supplementary data for the mechanism research for depolymerization of cellulose induced by hydroxyl radical using GC–MS, reaction kinetics simulation and quantum chemistry computation
Chunfu Shao,
Qiang Shao,
Xiaoyi Wang,
Jun Ling,
Xiao Guo,
Yulin Ning,
Yujie Dai,
Shiru Jia,
Yuanyuan Qiao,
Changwen Li,
Kai Zhao
Affiliations
Chunfu Shao
State Key Laboratory of Food Nutrition and Safety, Tianjin University of Science and Technology, No.29 of 13th Street, TEDA, Tianjin, 300457, PR China; Tasly Academy, Tasly Group, Tianjin, 300410, PR China
Qiang Shao
State Key Laboratory of Food Nutrition and Safety, Tianjin University of Science and Technology, No.29 of 13th Street, TEDA, Tianjin, 300457, PR China
Xiaoyi Wang
Tasly Academy, Tasly Group, Tianjin, 300410, PR China
Jun Ling
State Key Laboratory of Food Nutrition and Safety, Tianjin University of Science and Technology, No.29 of 13th Street, TEDA, Tianjin, 300457, PR China
Xiao Guo
State Key Laboratory of Food Nutrition and Safety, Tianjin University of Science and Technology, No.29 of 13th Street, TEDA, Tianjin, 300457, PR China
Yulin Ning
State Key Laboratory of Food Nutrition and Safety, Tianjin University of Science and Technology, No.29 of 13th Street, TEDA, Tianjin, 300457, PR China
Yujie Dai
State Key Laboratory of Food Nutrition and Safety, Tianjin University of Science and Technology, No.29 of 13th Street, TEDA, Tianjin, 300457, PR China; Corresponding author.
Shiru Jia
State Key Laboratory of Food Nutrition and Safety, Tianjin University of Science and Technology, No.29 of 13th Street, TEDA, Tianjin, 300457, PR China
Yuanyuan Qiao
College of Chemistry, Nankai University, Tianjin, 300071, PR China
Changwen Li
Tasly Academy, Tasly Group, Tianjin, 300410, PR China
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-abstraction of cellobiose triggered by hydrated hydrogen radical was shown. Additionally, chemical structures of all transition states in pathways 1–4 of the reaction of cellobiose with •OH carried out by means of quantum calculation using Gaussian 09 are shown. Some key frames in reaction pathway 1 obtained by ReaxFF simulation and the thermodynamic parameters for reaction pathways 1–4 were also listed successively. Interpretation of this data can be found in a research article titled “Study on Cellulose Degradation Induced by Hydroxyl Radical with Cellobiose as a Model Using GC-MS, ReaxFF Simulation and DFT Computation” (Shao et al., 2020) [1]. Keywords: ReaxFF, Reaction kinetics, Density functional Theory (DFT), Gas Chromatography Mass Spectra (GC-MS), Cellobiose
