A surrogate model construction strategy for bio-oil using ReaxFF molecular dynamics
June 16-21, 2019
Surrogate fuel model is useful as representative of simplified complex fuel mixture in description of their chemical kinetics in pyrolysis or oxidation conditions. This work propose a surrogate model construction strategy for bio-oil using ReaxFF molecular dynamics. A 24-component bio-oil model was constructed as a baseline model for real bio-oil based on the literature reported data of GC-MS analysis for bio-oil yielded from fast pyrolysis of Pterocarpus Indicus. According to the chemical constituent and functional groups in the 24-component bio-oil model, 5 surrogate bio-oil models each containing 6 components were formulated. ReaxFF MD simulations are performed on the 6-component surrogates and the 24-component oil model under the same oxidation conditions. In addition to element ratio comparison, the surrogate models are validated by comparing the simulated temporal evolution of major reactants and products including radicals using the 24-component model as a baseline.
Please click Additional Files below to see the full abstract.
Xiaoxia Li and Xiaolong Liu, "A surrogate model construction strategy for bio-oil using ReaxFF molecular dynamics" in "Pyroliq 2019: Pyrolysis and Liquefaction of Biomass and Wastes", Franco Berruti, ICFAR, Western University, Canada Anthony Dufour, CNRS Nancy, France Wolter Prins, University of Ghent, Belgium Manuel Garcia-Pérez, Washington State University, USA Eds, ECI Symposium Series, (2019). https://dc.engconfintl.org/pyroliq_2019/50