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Effect of methanol on the pyrolysis behaviour of kerogen by ReaxFF molecular dynamics simulations

MOLECULAR SIMULATION 2024年第1期50卷 43-54页

作者： Yu, Mingyue Zhan, Jin-Hui Li, Xiang He, Wen Liu, Xiaoxing Shenyang Univ Chem Technol Coll Chem Technol Shenyang Peoples R China Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst Beijing Peoples R China Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst Beijing 100190 Peoples R China

A series of molecular dynamics simulations were performed using the ReaxFF reactive force field to investigate the pyrolysis of Longkou oil shale kerogen in the presence of methanol. The roles of methanol in kerogen pyrolysis were deeply explored to reveal the microscopic mechanism of methanolysis by analyzing the distribution of products, the consumption of methanol, and the formation processes of typical products at different temperatures. The results demonstrate that the yield of shale oil in the presence of methanol is consistently higher than that of kerogen direct pyrolysis at the same temperature, which is consistent with the trend of oil yield with temperature reported by previous methanolysis experiments. Methanol supplies a large number of small radicals under the pyrolysis condition, which can facilitate the breakage of weak bonds and take part in the formation of products through combining with the radical fragments generated by the pyrolysis of kerogen. This study will provide theoretical guidance for understanding the methanolysis process of oil shale.

关键词： Kerogen methanolysis mechanism molecular dynamics ReaxFF

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Synergistic Interaction Between NdCl3 and NdF3 in Magnesiothermic Reduction Process

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METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE 2023年第4期54卷 1675-1686页

作者： Fu, Yingzheng Zhang, Zhimin Lu, Xuchen Yan, Yan Pan, Binfeng Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst 1 Bei Er Tiao Beijing 100190 Peoples R China Univ Chinese Acad Sci Beijing 100049 Peoples R China Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst Beijing Peoples R China

To increase the reaction driving force and prepare Mg-Nd master alloys, the synergistic interaction between NdCl3 and NdF3 was used in the magnesiothermic reduction process in NdCl3-NdF3-containing molten salt. Thermomechanical analysis was used to investigate the possibility of the synergistic interaction in molten salt. Then the verification of synergistic interaction was conducted by analyzing the composition of the molten salt and the alloys obtained in the magnesiothermic reduction process. After that, the factors affecting synergistic interaction were investigated. At last, the mechanism of the synergistic interaction between NdCl3 and NdF3 in molten salt was proposed and discussed. The coupling reaction formed in the magnesiothermic reduction process and the existence of three reaction mechanisms increased the reaction driving force. Mg-RE master alloys with the content of Nd being 25 to 30 wt pct were prepared under the optimum conditions and the conversion rate of NdF3 was greater than 70.94 pct. The content of Nd and the content of various impurities in the alloys obtained both met the requirements of the commercial Mg-Nd master alloys.

关键词： Chlorine compounds

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Effect of Crystal Structure and Tunnel K⁺ on the Sintering Resistance of Rod-like MnO2 Catalysts for Catalytic Combustion of Toluene

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INORGANIC CHEMISTRY 2025年第12期64卷 6159-6171页

作者： Zhang, Chi Ye, Feng Tang, Shengwei Chen, Yunfa Tang, Wenxiang Sichuan Univ Sch Chem Engn Chengdu 610065 Peoples R China Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst Beijing 100190 Peoples R China

Rational design of the catalyst structure was urgently required to break the activity-stability trade-off, but it remains a daunting challenge. Herein, rod-like MnO2 polymorphs with different crystal structures (alpha-, beta-, and gamma-MnO2) were synthesized to reveal the structure-performance relationship. A fresh gamma-MnO2 catalyst exhibits better catalytic activity than alpha- and beta-MnO2 catalysts, while the decay of T 10 after the thermal aging operation is the most severe due to its poor structural stability. Particle rearrangement during the phase transformation would accelerate the sintering of MnO2, resulting in structural collapse, reduction in specific surface area and amount of active oxygen species, and weakened reducibility, thereby significantly affecting the catalytic performance. More importantly, the crucial role of K+ ions in the alpha-MnO2 tunnel for enhancing catalytic activity and stabilizing material structure was elucidated by a series of characterization and DFT calculation findings.

关键词： Sintering

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Controlling dual-positively charged pyrazolium ionic liquids for efficient catalytic conversion of CO2 into carbonates under mild conditions

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CATALYSIS SCIENCE & TECHNOLOGY 2024年第2期14卷 293-305页

作者： Ndayambaje, Jean Damascene Shabbir, Irfan Zhao, Qianmeng Dong, Li Su, Qian Cheng, Weiguo Chinese Acad Sci Beijing Key Lab Ion Liquids Clean Proc State Key Lab Multiphase Complex Syst CAS Key Lab Green Proc & EngnInst Proc Engn Beijing 100190 Peoples R China Univ Chinese Acad Sci Beijing 100049 Peoples R China

To address the ongoing rise in carbon dioxide (CO2) emissions, CO2 utilization presents a promising approach due to its ability to convert CO2 into valuable industrial products and enable carbon recycling. For this reason, a high-quality catalyst is required to ensure the effective activation and conversion of CO2. In this study, a series of dicationic pyrazolium ionic liquids (DPzILs) were first synthesized via a one-step process and employed as catalysts in the cycloaddition reaction of CO2 and epoxides, yielding cyclic carbonates. Among the synthesized DPzILs, [DMPz-6]I-2 exhibited outstanding catalytic performance on diluted CO2 from simulated flue gas (60% CO2 in N-2), achieving 94.1% PC yield and 100% selectivity under reaction conditions (100 degrees C and 10 bar CO2 pressure) without metal, co-catalyst, or solvent. The study investigated the effects of DPzILs structures, catalyst dosage, CO2 pressure, reaction temperature, and reaction time on the production of cyclic carbonates. Furthermore, [DMPz-6]I-2 could be efficiently recovered and reused seven times without significant degradation of catalytic activity. It demonstrated significant adaptability to various epoxides. Structure-activity studies indicated that PO activation is synergistically facilitated by the presence of C3/C5 hydrogen from dual-pyrazolium cation rings tethered by alkyl chain lengths and a paired halide anion (I-/Br-/Cl-) in DPzILs. Finally, the reaction mechanism was investigated using FT-IR, H-1 NMR, and DFT calculations.

关键词： Carbon dioxide

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Effect of co-incineration of sludge with MSW: Evolution characteristics of coarse ash particles and associated de novo synthesis of dioxin

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PARTICUOLOGY 2025年 100卷 157-165页

作者： Zhu, Runru Huang, Yun Chinese Acad Sci State Key Lab Multiphase Complex Syst Inst Proc Engn Beijing 100190 Peoples R China Univ Chinese Acad Sci Sch Chem Engn Beijing 100049 Peoples R China

This paper aims to report the evolution characteristics of the coarse ash particles generated from the co-incineration of municipal solid waste with other wastes, e.g. sewage sludge, to suggest suitable operational strategies to handle the side effects. By using an evolution model which addresses the mechanism of char combustion, volatile-induced fragmentation, and the transformation of included and excluded minerals particles, the coarse ash particle evolution process in the waste incinerator is successfully predicted. By comparing with in-situ measurement data of a 200 t/d forward grate MSW incinerator, the predicted total particle concentration is 275.7 mg/Nm3, and the relative difference is about 4.2 %. Although the variation in flue gas parameters has little effect on the distribution characteristics of coarse ash particles from municipal solid waste incineration (MSWI), the carbon content of coarse ash particles is more sensitive to flue parameter change. Due to the tight relationship between the PCDD/Fs and the carbon content of ash particles under the mechanism of the de novo synthesis, the increase in carbon concentration caused by the co-incineration of low-calorific value waste will increase the probability of the PCDD/Fs formation. (c) 2025 Chinese Society of Particuology and Institute of Process Engineering, Chinese Academy of Sciences. Published by Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.

关键词： MSWI Co-incineration Ash particle Dioxin Grate furnace Sludge

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Zincophilic-Hydrophobic fluorophlogopite mica protective layer Enables Dendrite-Free and Anticorrosive Zn anodes

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CHEMICAL ENGINEERING JOURNAL 2025年 508卷

作者： Kou, Yujie Liao, Dan Du, Tianxiu Peng, Lian Wang, Yong Capital Normal Univ Dept Chem Beijing 100048 Peoples R China Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst POB 353 Beijing 100190 Peoples R China

The challenges like dendritic expansion, corrosion, and by-product of Zn anodes significantly hamper the progress of aqueous Zn-ion batteries (AZIBs). This work proposes the use of artificially synthesized layered silicate-fluorophlogopite mica (FM) as a coating for the anode of AZIBs to provide a solution to the aforementioned issues. As a result of experimental and theoretical calculations, the FM coating exhibits a dual nature of "hydrophobicity-zincophility". Its hydrophobicity can block the contact with solvated water, thereby inhibiting by-product, corrosion and hydrogen evolution reactions. Its strong zincophility helps regulate the Zn2+ solvation structure, while decreases the obstacle to Zn2+ nucleation and facilitates uniform deposition. Therefore, FM@Zn symmetric cells demonstrate a lengthy period cycling of 3000 h at 1 mA cm- 2 (1 mAh cm- 2) and 2100 h at 5 mA cm- 2 (2.5 mAh cm- 2). By reason of combined benefits of easy preparation, affordability and outstanding effectiveness, the FM coated Zn anode is well-suited for mass production in industrial settings. This study presents a novel method for creating superior protective coatings for Zn anodes that effectively prevent dendrite formation and corrosion.

关键词： Zincophility Hydrophobicity Fluorophlogopite mica Protective layer Zn Anode

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Hydroxy-titanium pillared montmorillonite modified separator with strong adsorption and fast catalytic conversion of polysulfides enables high-performance lithium-sulfur batteries

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CHEMICAL ENGINEERING JOURNAL 2025年 508卷

作者： Xiang, Hongyu Kou, Yujie Du, Tianxiu Tian, Yang Zhang, Huigang Wang, Yong Capital Normal Univ Dept Chem Beijing 100048 Peoples R China Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst POB 353 Beijing 100190 Peoples R China

The sluggish kinetics of lithium polysulfides (LiPSs) and awful polysulfide shuttling hamper large-scale industrial realization of Li-S batteries (LSBs). This work proposes the use of hydroxy-titanium pillared montmorillonite (TiMMT) to modify separators of LSBs. Experimental and theoretical calculations have demonstrated that plentiful -OH and Si-OH groups of montmorillonite (MMT) and -OH groups of hydroxy-titanium can form strong chemical affinity between TiMMT and polysulfides via Lewis acid-base interaction, inhibiting polysulfide shuttling. More importantly, hydrophilic Ti-OH groups on hydroxy-titanium can effectively interact with polysulfide anions to form Ti-S bonds, weakening the S-S bonds between LiPSs and enabling rapid polysulfide conversion. Thus, full cells using TiMMT@PP modified separators achieve a capacity of 1042 mAh g- 1 at 1C and a fading of 0.025 % per cycle after 1000 circulations. Even under high S-loading of 5.65 mg cm- 2, the cells exhibit excellent cycle stability. This work combines the advantages of abundant montmorillonite resources, excellent performance and simple synthesis methods, providing a rational approach for the industrial realization of LSBs.

关键词： Montmorillonite Hydroxy-titanium Separator modification Li-S batteries Polysulfide catalytic conversion

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Multilevel Mesoscale complexities in Mesoregimes: Challenges in Chemical and Biochemical Engineering

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ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING 2022年第1期13卷 431-455页

作者： Chen, Jianhua Ren, Ying Huang, Wen Lai Zhang, Lin Li, Jinghai Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst Beijing Peoples R China

This review discusses the complex behaviors in diverse chemical and biochemical systems to elucidate their commonalities and thus help develop a mesoscience methodology to address the complexities in even broader topics. This could possibly build a new scientific paradigm for different disciplines and could meanwhile provide effective tools to tackle the big challenges in various fields, thus paving a path toward combining the paradigm shift in science with the breakthrough in technique developments. Starting with our relatively fruitful understanding of chemical systems, the discussion focuses on the relatively pristine but very intriguing biochemical systems. It is recognized that diverse complexities are multilevel in nature, with each level being multiscale and the complexity emerging always at mesoscales in mesoregimes. Relevant advances in theoretical understandings and mathematical tools are summarized as well based on case studies, and the convergence between physics and mathematics is highlighted.

关键词： mesoscale complexity multilevel mesoregime paradigm multi-objective

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Toluene catalytic oxidation over gold catalysts supported on cerium-based high-entropy oxides

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ENVIRONMENTAL TECHNOLOGY 2024年第15期45卷 3016-3028页

作者： Zhou, Jing Zheng, Yuhua Zhang, Guangyi Zeng, Xi Xu, Guangwen Cui, Yanbin Shenyang Univ Chem Technol Sch Chem Engn Shenyang Liaoning Peoples R China Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst Beijing Peoples R China Beijing Technol & Business Univ Key Lab Cleaner Prod & Integrated Resource Utiliza Beijing Peoples R China Beijing Technol & Business Univ Key Lab Cleaner Prod & Integrated Resource Utiliza Beijing 100048 Peoples R China Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst Beijing 100190 Peoples R China

A series of cerium-based high-entropy oxide catalysts (the ratio of CeO2 and HEO is 1:1) was prepared by a solid-state reaction method, which exploit their unique structural and performance advantages. The Ce-HEO-T samples can achieve 100% toluene conversion rate above 328 degrees C when they were used as catalysts directly. Subsequently, the Ce-HEO-500 exhibited the lowest temperature for toluene oxidation was used as a support to deposit different amounts of Au for a further performance improvement. Among all of prepared samples, Au/Ce-HEO-500 with a moderate content of Au (0.5 wt%) exhibited the lowest temperature for complete combustion of toluene (260 degrees C), which decreased nearly 70 degrees C compared with Ce-HEO-500 support. Moreover, it also showed excellent stability for 60 h with 98% toluene conversion rate. Most importantly, under the condition of 5 vol.% H2O vapour, the toluene conversion rate remained unchanged and even increased slightly compared with that in dry air, exhibiting excellent water resistance. Combined with the characterizations of XRD, SEM, TEM, BET, Raman, H-2-TPR and XPS, it was found that the high dispersion of active Au NPs, the special high-entropy structure and the synergistic effect between Au and Ce, Co, Cu are the key factors when improving the catalytic performance in the Au/Ce-HEO-500 catalyst.

关键词： Volatile organic compounds high-entropy oxide oxygen vacancies water resistance gold NPs

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Kinetic study on the hydrogenation of dimethyl succinate to γ-butyrolactone

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RSC ADVANCES 2025年第18期15卷 14307-14314页

作者： Du, Chengzhe Zhao, Chenghao Ma, Huixia Jiang, Rui Zhang, Huanling Zhou, Feng SINOPEC Dalian Res Inst Petr & Petrochem Co Ltd Dalian 116100 Peoples R China Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst Beijing 100190 Peoples R China

The hydrogenation of dimethyl succinate (DMS) to gamma-butyrolactone (GBL) is crucial in producing high-value chemicals for pharmaceuticals, agrochemicals, and battery electrolytes. This study utilized a self-developed copper-based catalyst and a micro-fixed bed reactor to systematically investigate the effects of temperature, pressure, and the hydrogen-to-ester ratio on reaction performance. An intrinsic kinetic model was developed based on experimental data, with reaction rate constants and activation energies determined through standard regression techniques. The model correlated well with observed data, providing insights into reaction kinetics. Validation against experimental data indicated fair agreement across various conditions. Sensitivity analysis confirmed the model's robustness, making it useful for process optimization. This kinetic analysis offers insights to enhance the efficiency and cost-effectiveness of industrial GBL production, aiming to improve overall process yield and efficiency.

关键词： Rate constants

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