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A Monte Carlo method for the simulating hydrotreating of bio-oil model compounds

Abstract : Lignocellulosic biomass can be used as a source of hydrocarbons after an initial transformation by one of three different routes: biochemical conversion, chemical conversion and thermochemical conversion. In the last class, one of the possible approaches is fast pyrolysis, a process in which the biomass is exposed for a short time at high temperature and in the absence oxygen. Through this conversion step, gas, bio-char and bio-oil are the effluents that are generated. Bio-oil can be subsequently be upgraded into hydrocarbons by means of hydroconversion and hydrotreating. Like heavy oil fractions, fast pyrolysis oils are complex mixtures and, consequently, react via a complex reaction network. In the present work, the reaction pathways of model molecules representative of bio-oil are studied under hydrotreating conditions over a reduced NiMo/Al2O3 catalyst. To simulate the various reactions, a general kinetic Monte Carlo method, called Stochastic Simulation Algorithm, was developed and applied to a model molecule guaiacol. The simulations are compared to the experimental results.
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https://hal-ifp.archives-ouvertes.fr/hal-02417165
Contributor : Nadine Couëdel <>
Submitted on : Wednesday, December 18, 2019 - 9:19:09 AM
Last modification on : Wednesday, December 18, 2019 - 9:19:21 AM

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A.R. Costa da Cruz, J.J. Verstraete, N. Charon, J.-F. Joly. A Monte Carlo method for the simulating hydrotreating of bio-oil model compounds. Chemical Engineering Journal, Elsevier, 2019, 377, pp.120144. ⟨10.1016/j.cej.2018.10.081⟩. ⟨hal-02417165⟩

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