【摘 要】
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The temperature-and pressure-dependent kinetics of ethanol decomposition,which typically involves the competition between two dominant pathways,was studied by commonly used canonical variational trans
【机 构】
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National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei,Anhui
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The temperature-and pressure-dependent kinetics of ethanol decomposition,which typically involves the competition between two dominant pathways,was studied by commonly used canonical variational transition state theory coupled with the master equation calculations.Global uncertainty and sensitivity analysis were used to study the propagation from uncertainties in fundamental theoretical parameters to uncertainties in the predicted pressure independent and temperature/pressure dependent phenomenological rate constants in this work.Proper uncertainty evaluation is strongly recommended for theoretically investigation on the temperature and pressure dependent kinetics for complex reaction systems.
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