Experimental and theoretical study of thermodynamic properties of levoglucosan |
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| Institution: | 1. Chemistry Faculty and Research Institute for Physical Chemical Problems, Belarusian State University, Leningradskaya 14, 220030 Minsk, Belarus;2. N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 119991 Moscow, Russian Federation;1. National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, CO, 80403, USA;2. RISE Energy Technology Center AB, Box 726, SE-941 28, Piteå, Sweden;1. Yale-NUIST Center on Atmospheric Environment, Nanjing University of Information Science and Technology, Nanjing 10044, China;2. Key Laboratory of Meteorological Disaster Ministry of Education (KLME) & Joint International Research Laboratory of Climate and Environment Change (ILCEC) & Collaborative Innovation Center on Forecast and Evaluation of Meteorological Disasters (CIC-FEMD), Nanjing University of Information Science and Technology, Nanjing 210044, China;3. Northeast Institute of Geography and Agroecology, Chinese Academy of Sciences, 4888 Shengbei Road, Changchun 130102, China;4. Chubu Institute for Advanced Studies, Chubu University, Kasugai, 487-8501, Japan;5. School of Forestry and Environmental Studies, Yale University, New Haven, CT, USA;6. State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou, 510640, China |
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| Abstract: | The heat capacity of levoglucosan was measured over the temperature range (5 to 370) K by adiabatic calorimetry. The temperatures and enthalpies of a solid-phase transition and fusion for the compound were found by DSC. The obtained results allowed us to calculate thermodynamic properties of crystalline levoglucosan in the temperature range (0 to 384) K. The enthalpy of sublimation for the low-temperature crystal phase was found from the temperature-dependent saturated vapor pressures determined by the Knudsen effusion method. The thermodynamic properties of gaseous levoglucosan were calculated by methods of statistical thermodynamics using the molecular parameters from quantum chemical calculations. The enthalpy of formation of the crystalline compound was found from the experiments in a combustion calorimeter. The gas-phase enthalpy of formation was also obtained at the G4 level of theory. The thermodynamic analysis of equilibria of levoglucosan formation from cellulose, starch, and glucose was conducted. |
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| Keywords: | Levoglucosan Heat capacity Saturated vapor pressure Enthalpy of formation Statistical thermodynamics |
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