Optimization of reaction variables and macrokinetics for the hydrodeoxygenation of full range low temperature coal tar

Yu, Zhu; Zhang, Yonghui; Dan, Yong; Yang, Yuan; Zhang, Linna; Li, Wenhong; Li, Dong

doi:10.1007/s11144-015-0900-x

Cited by 29 publications

(25 citation statements)

References 45 publications

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“…By contrast, temperature influenced much more than pressure on the HDN effect of lump‐M, lump‐L, and TN NCs for both kinetic models, particularly towards the low reactivity NCs according to the difference data in Figures 7 and 10. This is mainly because of the different activation energy of NCs and the hydrofining reactions are majorly controlled by the thermodynamics 32,33 . The chemical equilibrium constant is mainly affected by the reaction temperature.…”

Section: Resultsmentioning

confidence: 99%

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Lumped kinetic simulation of hydrodenitrogenation for full‐range middle‐low temperature coal tar

Dan

et al. 2021

Int J of Chemical Kinetics

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With the increasingly prominent environmental problems and depletion of light petrochemical resources, the clean utilization of heavy oil has become the research focal area. The hydrodenitrogenation (HDN) experiments and kinetics of full‐range middle‐low temperature coal tar (MLCT) was studied on a fixed‐bed reactor with a Ni‐Mo/γ‐Al2O3 catalyst. Two kinds of three‐lumped kinetic models (K1 and K1.24) based on different reaction orders and high‐middle‐low reactivities were established and fitted by a simulated annealing algorithm for coal tar HDN reactions. The results presented good correspondence with experimental data following an average relative error of less than 0.3%. The effect of temperature, pressure, and liquid hourly space velocity (LHSV) on HDN of different reactivity nitrogen compounds (NCs) of MLCT was studied using the lumped kinetic models. Also, the difference between K1 and K1.24 models on the embodiment ability for HDN laws was also discussed from multiple perspectives. It has been observed that the HDN reactions of low and middle reactivity NCs are more influenced by LHSV; high temperature and pressure are more critical for the removal of low reactivity NCs, and low‐temperature or ‐pressure zone have larger effects on coal tar HDN reactions, especially at high LHSV; temperature has much more influence than pressure on the HDN effect, particularly towards the low reactivity NCs. The results of HDN laws for high reactivity NCs are concordant with K1 and K1.24 models. The K1.24 model is a bit more reasonable to reveal the HDN law of middle to low reactivity NCs.

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Section: Resultsmentioning

confidence: 99%

“…The macrokinetic models of HDS and HDN for the MLCT fraction less than 360°C were researched by Niu et al 29 . Li et al., 30 Sun et al., 31 and Zhu et al 32 . made extensive research on the laws of HDS, HDN, and HDO for full‐range MLCT hydrogenation in recent years.…”

Section: Introductionmentioning

confidence: 99%

Lumped kinetic simulation of hydrodenitrogenation for full‐range middle‐low temperature coal tar

Dan

et al. 2021

Int J of Chemical Kinetics

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“…The MLCT asphaltene molecules after hydrogenation also form a PAH stacking association structure, which exists in the form of aggregates, but the stacking number of asphaltene molecules is less than that of original asphaltene. (2) The total interaction between MLCT original and hydrogenated asphaltenes mainly come from the intermolecular van der Waals interaction, while the main driving force of petroleum asphaltene aggregate comes from electrostatic interaction. Compared with original asphaltene, the absolute values of van der Waals energy and electrostatic energy of hydrogenated asphaltene are smaller and more affected by temperature.…”

Section: Resultsmentioning

confidence: 99%

“…Medium and low temperature coal tar is a by-product in the process of coal gasification, production of semi-coke and upgrading of low-rank coal Zhu et al 2015). Asphaltene of middle-low temperature coal tar refers to the substances that are insoluble in n-alkanes with low carbon number but soluble in aromatics.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Analysis on Hydrogenation Process of Asphaltene Aggregate for Medium and Low Temperature Coal Tar

Han¹,

Wen-zhou²,

Liu³

et al. 2021

Preprint

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In this paper, the average molecular structure models of middle-low temperature coal tar (MLCT) asphaltene before and after hydrogenation were obtained by 1H-NMR characterization. Then the aggregation structure models of MLCT asphaltenes before and after hydrogenation was constructed in Materials Studio 8.0 software. The comparative analysis of structural characteristics between original and hydrogenated asphaltenes were carried out. The final configuration, molecular rotation radius and interaction energy of asphaltene aggerates before and after hydrogenation were analyzed by molecular dynamic simulation in different solvents.The conclusions are as follows: (1) The MLCT asphaltenes exist in the form of asphaltene aggregates before and after hydrogenation. After structural optimization, the original asphaltene molecules become 2-3 asphaltene molecules with approximately parallel, orderly arrangement and polycyclic aromatic hydrocarbons (PAH) stacking aggregate structure. The molecular accumulation number of its aggregate is less than that of petroleum asphaltene, and more complex nano-aggregates are formed by self-assembly among multiple aggregates. The accumulation number of asphaltene molecules after MLCT hydrogenation are less than that of original asphaltene. (2) The total interaction between MLCT primary asphaltene and hydrogenated asphaltene mainly comes from the intermolecular Van der Waals force. Compared with original asphaltene, the van der Waals energy and electrostatic energy of hydrogenated asphaltene are smaller and more affected by temperature. This shows that the intermolecular interaction of hydrogenated asphaltene is weak and the structure of the aggregate is unstable. (3) Aromatic compounds, strong basic compounds and strong polar compounds have good dissociation effect on MLCT asphaltenes and can effectively inhibit the aggregation and asphaltenes.

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“…[1] Coal tar, which is produced from coal pyrolysis and gasification, has not been well utilized for al ong time.I nt he background of sustainable developmenti nC hina, highly efficient and clean utilization of coal tar becomes an important issue. [2] In this regard,c oal tar is emerginga sa na lternative source of feedstockt ot he refiners for producing transportation fuels.C oal tar is ac omplex mixture consistingo fa liphatic, aromatic, alicyclic,a nd heterocyclic compounds. [3,4] According to the different pyrolysis temperatures and processes, coal tar can be divided into high-temperature (HCT 900-1000 8C), middle-temperature (MCT 650-900 8C), and lowtemperature coal tar (LCT 450-650 8C).…”

Section: Introductionmentioning

confidence: 99%

Development, Status, and Prospects of Coal Tar Hydrogenation Technology

Yang

Zhang

et al. 2016

Energy Tech

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China is rich in coal resources, and the production of mid‐to‐low‐temperature coal tar is increasing gradually. Due to containing more aliphatic hydrocarbons and less aromatic hydrocarbons, mid‐to‐low‐temperature coal tar is suitable for hydrogenation to produce fuel oil. Domestic mid‐to‐low‐temperature coal tar hydrogenation technologies are investigated here. All the technologies are divided into 6 steps, that is, coal tar hydrogenation technology of the light fraction, the delayed coking tar, the suspending‐bed reactor, the full‐range, the extractive wide distillate, and the boiling‐bed reactor. Focused on the technical features with a detailed analysis and comparison of different hydrogenation technologies, the main problems in the development of coal tar hydrogenation are described. The developments in process technology, coal tar refinement, and deep processing products will heavily influece the direction of coal tar hydrogenation in the future.

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Optimization of reaction variables and macrokinetics for the hydrodeoxygenation of full range low temperature coal tar

Cited by 29 publications

References 45 publications

Lumped kinetic simulation of hydrodenitrogenation for full‐range middle‐low temperature coal tar

Lumped kinetic simulation of hydrodenitrogenation for full‐range middle‐low temperature coal tar

Molecular Dynamics Analysis on Hydrogenation Process of Asphaltene Aggregate for Medium and Low Temperature Coal Tar

Development, Status, and Prospects of Coal Tar Hydrogenation Technology

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