Stepwise structural characterization of hydrocarbon compounds and polar components during atmospheric residue hydrotreatment

Liu, Mei; Zhao, Dan; Zhang, Lin‐Zhou; Zhao, Suoqi

doi:10.1016/j.fuproc.2017.01.007

Cited by 12 publications

(3 citation statements)

References 52 publications

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“…Hydrotreatment, a process that started in the beginning of 50's in America [16], is largely used to reduce the concentration of undesired compounds from refinery streams, and it occurs by reacting a given load with hydrogen at high temperature and pressure in a trickled-bed reactor without significant changes in the load [17], in addition to promoting catalytic hydrogenation of unsaturated molecules with preservation of the treated product. Depending on the impurities that are present in the load, hydrotreating reactions can be classified as hydrodesulphurization (sulfur removal), hydrodenitrogenation (nitrogen removal), hydrodeoxigenation (oxygen removal), and hydrodearomatization (aromatics removal).…”

Section: A Technique For Kinetic Parameter Estimation In Heterogeneou...mentioning

confidence: 99%

A Systematic Technique for Kinetic Parameter Estimation in Heterogeneous Solid Catalytic Reaction Networks with Applications

Fernandes,

Silva,

Araújo

2024

Korean J. Chem. Eng.

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Estimating kinetic parameters in heterogeneous solid catalytic reaction networks is known to being a difficult task. This work aims at proposing a down-to-earth methodology to obtain kinetic parameters from numerical experiments. We present three techniques: a multivariable linear regression model, a stochastic metamodeling, and an optimized Kriging interpolator connected to a least-squares method. We consolidate the methodology in two different applications. The first one is a process with few components in two reactions from where it was possible to acquire the reaction rate equations that fitted literature data. The second one is a complex industrial reaction network. The results showed that even if the candidate proposed reaction rate equations do not fit the experiments, it is possible to construct a mathematical metamodel that conforms to the behavior of the components. Statistical tests showed that in both cases the proposed models successfully fit the experimental data.

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Section: A Technique For Kinetic Parameter Estimation In Heterogeneou...mentioning

confidence: 99%

A Systematic Technique for Kinetic Parameter Estimation in Heterogeneous Solid Catalytic Reaction Networks with Applications

Fernandes,

Silva,

Araújo

2024

Korean J. Chem. Eng.

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“…Hence, ultrahigh-resolution mass spectrometry without prior gas chromatographic separation can be used to unravel the detailed composition of the heavy tail of pyrolysis oils, including polyaromatics, as no volatilization in the chromatographic columns is required. , Especially Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) has proven efficient as it provides exceptionally high resolutions to determine the detailed molecular composition of the species present in complex mixtures . The ultrahigh resolving power enabled by FT-ICR MS has its benefits for the analysis of high molecular weight compounds such as proteins and ultracomplex samples like heavy crude oils, − asphaltenes, and bitumen. − For the analysis of pyrolysis oils, the use of FT-ICR-MS has been increasing over the past years, with a limited number of studies published to this day for plastic pyrolysis oils. ,− The main focus of these studies was mixed plastic waste or polyolefin mixtures, but also a polyethylene terephthalate oil has been studied . Ware et al analyzed a mixed plastic pyrolysis oil and compared its composition to those from biomass and landfill waste pyrolysis oils to understand the role of the starting material in the composition of the pyrolysis products .…”

Section: Introductionmentioning

confidence: 99%

Characterization of PP and PE Waste Pyrolysis Oils by Ultrahigh-Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

Ureel,

Chacón-Patiño,

Kusenberg

et al. 2024

Energy Fuels

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Increasing recycling rates of plastic waste is necessary to achieve a sustainable and climate-neutral chemical industry. For polyolefin waste, corresponding to 60% of plastic waste, chemical recycling via thermal pyrolysis is the most promising process. However, the hydrocarbon composition of these pyrolysis oils differs from conventional fossil-based feedstocks as they are heavier and more unsaturated. GC × GC-FID is the most prevalent characterization method for the analysis of these complex hydrocarbon mixtures but fails to discern heavy unsaturated, aromatic compounds. An up-and-coming technique to fully characterize those analytically challenging heavy fractions is ultrahigh-resolution Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS) coupled with soft ionization techniques, such as atmospheric pressure photoionization and atmospheric pressure chemical ionization. In this work, FT-ICR MS has been employed to analyze both real PE and PP postconsumer waste pyrolysis oils, which allowed to provide additional insights into the pyrolysis reaction pathways of both polyolefin types. FT-ICR MS identifies heavy hydrocarbons, up to C85, and discerns a wide range of complex polycyclic aromatic hydrocarbons with up to seven aromatic rings. These hepta-aromatics were not found in PP, which only revealed penta-aromatics; this complies with the reaction mechanism proposed in the literature. Moreover, the polypropylene (PP) pyrolysis oil displayed clear signs of depolymerization reactions occurring during pyrolysis, both for the formation of olefins and diolefins. Here, FT-ICR MS identified heavier, unsaturated, and highly aromatic hydrocarbons, whereas GC × GC-FID quantified saturated and less complex unsaturated components. These observations highlight the added benefit of combining GC × GC-FID and FT-ICR MS data to completely characterize plastic pyrolysis oils and understand pyrolysis reaction pathways.

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“…The emergence of ultrahigh-resolution mass spectrometry (UHR-MS) has been playing a significant role as an appropriate analytical technique for the compositional analysis of complex crude oil at the molecular level. − In addition, the coupling of various ionization techniques, such as electrospray ionization (ESI), , atmospheric pressure photoionization, , atmospheric pressure chemical ionization, , atmospheric pressure laser ionization, , laser-induced acoustic desorption (LIAD), , and atmospheric pressure laser-induced acoustic desorption chemical ionization (AP/LIAD-CI) with UHR-MS, can facilitate the ionization of different compounds present in crude oil due to the selectivity of different ionization sources.…”

Section: Introductionmentioning

confidence: 99%

Application of Laser-Desorption Silver-Ionization Ultrahigh-Resolution Mass Spectrometry for Analysis of Petroleum Samples Subjected to Hydrotreating

et al. 2021

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In this study, silver ion (Ag + )-aided laser-desorption ionization coupled to Fourier transform ion cyclotron resonance mass spectrometry was applied to investigate the effects on sulfur-containing compounds after the hydrodesulphurization (HDS) process. For this purpose, three sets of atmospheric residue (AR) and treated atmospheric residue (tAR) samples were analyzed by adding silver nitrate (AgNO 3 ) solution at an optimized concentration ratio of 1:1. Two high-sulfur samples (5.51 and 4.68% each) and one low-sulfur (0.47%) AR sample were studied. The results presented in this study showed that significant changes in the sulfur (S 1 and S 2 ) and hydrocarbon (HC) class were observed after treatment of the high-sulfur AR samples. The removal of S 1 species with lower double-bond equivalent values (DBE) (DBE < 9), presumably thiophenes and benzothiophenes, was more effective than the removal of S 1 species with higher DBE (DBE > 9) values. In addition, the abundance of the aromatic HC class was significantly increased, but the abundance of the nonaromatic HC class was not. In the case of a low-sulfur AR sample, no significant change in HC class was observed after treatment. Therefore, it was concluded that the transformation of benzo-and dibenzothiophene-type compounds to aromatic HCs is the major reaction occurring in the HDS process. The reaction pathways for the transformation were suggested based on the results obtained in this study and previous literature. This study confirms that laser-desorption silver ionization can efficiently ionize the hydrocarbons and nonpolar sulfur-containing compounds present in crude oil.

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Stepwise structural characterization of hydrocarbon compounds and polar components during atmospheric residue hydrotreatment

Cited by 12 publications

References 52 publications

A Systematic Technique for Kinetic Parameter Estimation in Heterogeneous Solid Catalytic Reaction Networks with Applications

A Systematic Technique for Kinetic Parameter Estimation in Heterogeneous Solid Catalytic Reaction Networks with Applications

Characterization of PP and PE Waste Pyrolysis Oils by Ultrahigh-Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

Application of Laser-Desorption Silver-Ionization Ultrahigh-Resolution Mass Spectrometry for Analysis of Petroleum Samples Subjected to Hydrotreating

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