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Adaptation of a Monte Carlo method to the hydrotreating of bio-oil model compounds

Abstract : Lignocellulosic biomass, like oil fractions, is a source of hydrocarbons. The transformation from biomass to liquid hydrocarbons passes by several processes: pre-treatment, conversion, followed by post-treatment. In one of the possible transformation schemes, the biomass undergoes fast pyrolysis, and the produced bio-oils are upgraded through hydroconversion and hydrotreating. Similar to the heavy oil fractions, bio-oils are complex mixtures and, consequently, they have a complex reaction behaviour. For this reason, in the present work, the reaction pathways of model molecules representative of bio-oil are studied under hydrotreating conditions over a NiMo/Al2O3 catalyst. To simulate the various transformations, a kinetic Monte Carlo method, called Stochastic Simulation Algorithm, is applied to guaiacol, furfural and D-glucose and compared to the experimental results.
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Submitted on : Wednesday, January 9, 2019 - 1:10:51 PM
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Ana Costa da Cruz, Jan Verstraete, Nadège Charon, Jean-Francois Joly. Adaptation of a Monte Carlo method to the hydrotreating of bio-oil model compounds. Computer Aided Chemical Engineering, Elsevier, 2018, 43, pp.1559-1564. ⟨10.1016/B978-0-444-64235-6.50272-2⟩. ⟨hal-01975421⟩



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