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Petroleum Chemistry and Processing

A special issue of Energies (ISSN 1996-1073). This special issue belongs to the section "H1: Petroleum Engineering".

Deadline for manuscript submissions: closed (8 September 2023) | Viewed by 13965

Special Issue Editors

Dr. Yehua Han

E-Mail Website
Guest Editor
State Key Laboratory of Heavy Oil and Processing, College of Chemical Engineering and Environment, China University of Petroleum-Beijing, Beijing 102249, China
Interests: petroleomics; mass spectrometry; energy chemistry
Dr. Linzhou Zhang

E-Mail Website
Guest Editor
State Key Laboratory of Heavy Oil Processing, China University of Petroleum-Beijing, Beijing 102249, China
Interests: petroleum chemistry; petroleum molecular modeling

Special Issue Information

Dear Colleagues,

Petroleum, the lifeblood of industry, plays irreplaceable roles in industrial development, national defense, human necessities, etc. Despite its nonrenewable property, petroleum still has a dominant position in the market of chemical engineering, because it is a vast treasure trove of not only energies but also chemicals. For the efficient and clean utilization of petroleum, it is urgent to obtain in-depth cognitions and develop advanced methodologies to guide the directional optimization of petroleum processing. In recent years, petroleomics has been well-developed. It has become a trend to characterize, understand, process, model, and manage petroleum at the molecular level. The study of petroleomics is pushing petroleum science and industry to a new pinnacle in the modern world.

This Special Issue aims to present and disseminate the most recent advances related to petroleomics, petroleum characterization, petroleum chemistry, petroleum processing, petroleum properties, and petroleum modeling.

Dr. Yehua Han
Dr. Linzhou Zhang
Guest Editors

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Keywords

  • petroleum
  • petroleum chemistry
  • petroleum processing
  • petroleum properties
  • petroleum modeling
  • petroleum characterization

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Published Papers (6 papers)

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Research

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12 pages, 2434 KiB  
Article
Elimination of the Ion–Molecule Association in Electrospray High-Resolution Mass Spectrometry Analyses for Petroleum Fractions
by Yidi Wang, Shuofan Li, Jianxun Wu, Bo Zhang and Yahe Zhang
Energies 2023, 16(9), 3796; https://doi.org/10.3390/en16093796 - 28 Apr 2023
Viewed by 1123
Abstract
Electrospray ionization (ESI) coupled with high-resolution mass spectrometry (HRMS) is rapidly developing into a powerful tool for the molecular characterization of petroleum fractions. However, the occurrence of ion–molecule aggregates seriously affects the interpretation of the mass spectrometry results. Ion–molecule aggregates are not inherent [...] Read more.
Electrospray ionization (ESI) coupled with high-resolution mass spectrometry (HRMS) is rapidly developing into a powerful tool for the molecular characterization of petroleum fractions. However, the occurrence of ion–molecule aggregates seriously affects the interpretation of the mass spectrometry results. Ion–molecule aggregates are not inherent compounds in petroleum but they are produced during the analysis of petroleum samples by high-resolution mass spectrometry. Also, the classes of aggregates are the same as many compounds in petroleum. Therefore, the removal of these species is crucial, and their analysis from methods of dissociation and mechanism points of view is essential for this purpose. In this study, aggregates of a vacuum gas oil fraction were analyzed and the types were defined. The compositions of the aggregates were characterized by changing operating conditions. Several factors affecting the aggregates were evaluated by a parameter of dissociation efficiency. By establishing the operating methods, the residual content of the aggregates can be controlled by less than 1% of the total ions. The results are instructive for the molecular characterization of petroleum fractions by using mass spectrometry with ESI ionization. Full article
(This article belongs to the Special Issue Petroleum Chemistry and Processing)
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13 pages, 5035 KiB  
Article
Cracking Behavior of Heavy Petroleum Polar Species in Collision-Induced Dissociation and Thermal Visbreaking
by Haiyang Yu, Xieling Fang, Xu Jiang, Li Wang, Ying Zhang and Linzhou Zhang
Energies 2023, 16(8), 3448; https://doi.org/10.3390/en16083448 - 14 Apr 2023
Viewed by 1331
Abstract
In thermal cracking and collision-induced dissociation (CID) processes, molecules/ions mainly undergo cleavage reactions. In theory, the cleavage reaction is preferred for weak bonds in both processes. The present study investigates the thermal cracking and CID behavior of polar compounds in vacuum residue. By [...] Read more.
In thermal cracking and collision-induced dissociation (CID) processes, molecules/ions mainly undergo cleavage reactions. In theory, the cleavage reaction is preferred for weak bonds in both processes. The present study investigates the thermal cracking and CID behavior of polar compounds in vacuum residue. By controlling the thermal reaction temperature and collision energy, different degrees of fragmentation were achieved. The molecular composition before and after the cracking process was analyzed through electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS). There was a correlation between the reaction temperature and the collision energy for the average carbon number value. Both desulfurization and decarboxylation were also observed in two processes due to the low C-S bond energy and poor stability of carboxylic acid groups. Nevertheless, the two processes still had some differences in reaction selectivity. Polar species tended to be directly dealkylated down to the C1–C5 substituted aromatic core in the CID process, showing a discontinuity in the carbon number vs. double bond equivalence (DBE) distribution for the CID product. On the contrary, the carbon number distribution in the thermal reaction showed a continuously reduced trend. In summary, the CID process can qualitatively reflect the cracking behavior. However, the product structural distribution of the thermal cracking product cannot be fully predicted, especially for sidechain cracking reactions. In addition, the research results can provide a new method to realize the simulation of the thermal cracking without energy and time consumption, so as to guide the selection of the feedstock and optimization of the reaction condition. Full article
(This article belongs to the Special Issue Petroleum Chemistry and Processing)
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12 pages, 2149 KiB  
Article
Molecular Reconstruction Method Based on NIR Spectroscopy for Reformates
by Mingyuan Cheng and Linzhou Zhang
Energies 2023, 16(7), 2982; https://doi.org/10.3390/en16072982 - 24 Mar 2023
Viewed by 1560
Abstract
With the increasing attention to environmental protection and strict national standards, the production of high-quality clean gasoline is more and more required in modern refineries. At present, the molecular-level online modeling of the gasoline blending process is rarely reported due to the lack [...] Read more.
With the increasing attention to environmental protection and strict national standards, the production of high-quality clean gasoline is more and more required in modern refineries. At present, the molecular-level online modeling of the gasoline blending process is rarely reported due to the lack of a proper characterization method. In this study, we have developed a molecular reconstruction method based on near-infrared (NIR) spectroscopy. We established a library that comprises an NIR spectrum and molecular composition of known reformates. We developed the sample selection algorithm that finds the sample with an NIR spectrum close to the target sample. The method-solving algorithm based on multiple linear regression was used to obtain the molecular composition of gasoline quickly. The method combines online measurement methods and molecular management technology to achieve online composition reconstruction. Seventy-five groups of reformates were collected to verify the feasibility of the method, and the results showed that the method predicted well. Full article
(This article belongs to the Special Issue Petroleum Chemistry and Processing)
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9 pages, 955 KiB  
Article
Characterization of Sulfides in Atmospheric Residue Fractions Using Selective Oxidation Followed by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
by Wenlong Cui, Chenze Zhao, Qingqing Zhu and Cheli Wang
Energies 2022, 15(24), 9361; https://doi.org/10.3390/en15249361 - 10 Dec 2022
Viewed by 1311
Abstract
An improved analytical method was developed for identifying sulfide compounds from aromatic fractions in Lungu atmospheric residue (LGAR). Sulfides in residue aromatics were selectively oxidized into sulfoxides using tetrabutyl ammonium periodate (TBAP) and identified by positive-ion Electrospray Ionization Source (ESI) Fourier transform ion [...] Read more.
An improved analytical method was developed for identifying sulfide compounds from aromatic fractions in Lungu atmospheric residue (LGAR). Sulfides in residue aromatics were selectively oxidized into sulfoxides using tetrabutyl ammonium periodate (TBAP) and identified by positive-ion Electrospray Ionization Source (ESI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). Results showed that sulfides with lower polarity in LGAR aromatics could effectively ionize in ESI using this approach. Additionally, the oxidized sulfides were mainly S1 and S2 class species. The most abundant oxidation-generated sulfoxides O1S1 and O1S2 in LGAR aromatics had DBE values of 3~10 and 8~12, respectively. The S2 class species, whose condensation degree was higher than that of S1, were likely in the form of containing both cyclic sulfides and thiophenic compounds. Full article
(This article belongs to the Special Issue Petroleum Chemistry and Processing)
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19 pages, 6461 KiB  
Article
Optimization of Molecular Composition Distribution of Slurry Oil by Supercritical Fluid Extraction to Improve the Structure and Performance of Mesophase Pitch
by Xiaoyu Dai, Yuanen Ma, Linzhou Zhang, Zhiming Xu, Xuewen Sun and Suoqi Zhao
Energies 2022, 15(19), 7041; https://doi.org/10.3390/en15197041 - 25 Sep 2022
Cited by 6 | Viewed by 2029
Abstract
The composition distribution of slurry oil has a significant impact on the structure and performance of the mesophase. In this study, supercritical fluid extraction oil (SFEO) and extraction components were extracted from two slurry oils (SLOs) using the supercritical fluid extraction (SFE) technique. [...] Read more.
The composition distribution of slurry oil has a significant impact on the structure and performance of the mesophase. In this study, supercritical fluid extraction oil (SFEO) and extraction components were extracted from two slurry oils (SLOs) using the supercritical fluid extraction (SFE) technique. The fundamental properties and composition distribution of two SLOs and associated SFEOs were thoroughly investigated. Electron microscopy and spectroscopic techniques were employed to study the morphology and structures of mesophase pitch produced by carbonizing SLOs and their extraction components under the same conditions. The findings revealed that, compared to SLO–LH, SLO–SH has a higher proportion of 4–5 aromatic rings and a narrower hydrocarbon distribution range. In SLO–LH, O1, N1, and N1O1 molecules with long side chains and poor flatness make up the majority of the heterocyclic aromatic hydrocarbons. The distribution of CH compounds can be narrowed by using supercritical fluid extraction to efficiently separate various heteroatom-containing compounds with a higher condensation degree. After supercritical extraction, the mesophase content, texture distribution, and graphitization degree of the mesophase were improved. Polycyclic aromatic hydrocarbons with high planarity help polymer macromolecules stick together and build up in an orderly way. Heterocyclic aromatic hydrocarbons with high condensation and low planarity, on the other hand, play an important role in the formation of mosaic structures. Full article
(This article belongs to the Special Issue Petroleum Chemistry and Processing)
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Review

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33 pages, 2607 KiB  
Review
Challenges in Petroleum Characterization—A Review
by Ivelina Shishkova, Dicho Stratiev, Iliyan Venkov Kolev, Svetoslav Nenov, Dimitar Nedanovski, Krassimir Atanassov, Vitaly Ivanov and Simeon Ribagin
Energies 2022, 15(20), 7765; https://doi.org/10.3390/en15207765 - 20 Oct 2022
Cited by 22 | Viewed by 5692
Abstract
252 literature sources and about 5000 crude oil assays were reviewed in this work. The review has shown that the petroleum characterization can be classified in three categories: crude oil assay; SARA characterization; and molecular characterization. It was found that the range of [...] Read more.
252 literature sources and about 5000 crude oil assays were reviewed in this work. The review has shown that the petroleum characterization can be classified in three categories: crude oil assay; SARA characterization; and molecular characterization. It was found that the range of petroleum property variation is so wide that the same crude oil property cannot be measured by the use of a single standard method. To the best of our knowledge for the first time the application of the additive rule to predict crude oil asphaltene content from that of the vacuum residue multiplied by the vacuum residue TBP yield was examined. It was also discovered that a strong linear relation between the contents of C5-, and C7-asphaltenes in crude oil and derived thereof vacuum residue fraction exists. The six parameter Weibull extreme function showed to best fit the TBP data of all crude oil types, allowing construction of a correct TBP curve and detection of measurement errors. A new SARA reconstitution approach is proposed to overcome the poor SARA analysis mass balance when crude oils with lower density are analyzed. The use of a chemometric approach with combination of spectroscopic data was found very helpful in extracting information about the composition of complex petroleum matrices consisting of a large number of components. Full article
(This article belongs to the Special Issue Petroleum Chemistry and Processing)
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