Article
Chemistry, Physical
Zhe-Ran Chang, Si-Si Du, Cui Zhang, Shuang-Hu Chen, Yuan-Zhao Hua, Min-Can Wang, Guang-Jian Mei, Shi-Kun Jia
Summary: An efficient kinetic resolution of racemic trans-2,3-aziridinyl alcohols is achieved through zinc catalyzed ring opening reactions with different amines as nucleophiles. The directing effect of the hydroxyl group and the precise enantiodiscrimination by a dinuclear zinc cooperative catalyst are crucial for high regioselectivity and enantioselectivity. Various enantioenriched vicinal diamines and trans-2,3-aziridinyl alcohols are obtained in good yields with excellent ee values. This study represents the first example of directed enantioselective nucleophilic ring opening reactions of 2,3-aziridinyl alcohols.
Article
Thermodynamics
Ning Li, Wuchuan Sun, Shenghua Liu, Xiaokang Qin, Yuwei Zhao, Yanju Wei, Yingjia Zhang
Summary: The study investigated the combustion characteristics of DMM through experimental and kinetic modeling approaches. The proposed detailed kinetic model showed that C-O bond fissions were the dominating reaction pathways in high temperature DMM chemistry. The model was validated against experimental data and demonstrated its ability to predict DMM combustion under various conditions.
COMBUSTION AND FLAME
(2021)
Article
Chemistry, Analytical
He Wang, Yabei Xu, Mingjie Wen, Wei Wang, Qingzhao Chu, Shi Yan, Shengliang Xu, Dongping Chen
Summary: In this study, kinetic models of CL-20 decomposition are derived using the CRNN framework based on thermogravimetric data. The derived models accurately predict the mass change during decomposition and reveal the main reaction pathway. A potential reaction mechanism of CL-20 decomposition is constructed by combining the derived kinetic models with experimental constraints. The results demonstrate the effectiveness of the CRNN framework in capturing the thermal decomposition of CL-20 and its importance in future kinetic modeling of solid-phase energetic materials.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2023)
Article
Thermodynamics
Malte Doentgen, Sven Eckart, Chris Fritsche, Hartmut Krause, K. Alexander Heufer
Summary: The combustion behavior of trimethoxy methane (TMM), a branched version of oxymethylene ethers (OMEs), was studied and a detailed chemical kinetic model for TMM combustion was provided. The model was validated against experimental data, showing good agreement. The results indicated that TMM exhibits higher reactivity compared to OME2 at high temperatures. This study lays the foundation for future kinetic modeling of TMM and other branched OME-like compounds.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2023)
Article
Chemistry, Applied
Jiupeng Liu, Jiaqi Li, Bowen Ren, Yun Zhang, Linyi Xue, Yanying Wang, Jingjing Zhao, Puyu Zhang, Xuejun Xu, Pan Li
Summary: The reactivity of N-tosyl vinylaziridines towards arynes has been demonstrated in mild and transition-metal-free conditions, leading to the formation of 2-(phenanthren-9-yl)ethan-1-sulfamides in moderate to good yields. Selective synthesis of N-H and N-aryl products was achieved using different conditions, involving a cascade process of sequential Diels-Alder reaction, ring-opening aromatization, ene-reaction, and selective N-arylation reaction.
ADVANCED SYNTHESIS & CATALYSIS
(2021)
Article
Chemistry, Applied
Wen-Jing Yan, Hai-Yong Tu, Zhiyong Liao, Xiao-Qin Shen, Xing-Guo Zhang
Summary: A method for constructing the indane skeleton was described, involving a palladium-catalyzed ring-opening diarylation of Cyclobutanols with aryl 1,2-dihalides. The reaction proceeds through beta-carbon elimination and subsequent alpha-carbon arylation of ketone, resulting in the formation of 2-acylindanes in yields of 42-93%.
ADVANCED SYNTHESIS & CATALYSIS
(2023)
Article
Engineering, Chemical
Majid L. Balogun, Yahya Gambo, Sagir Adamu, Mohammed S. Ba-Shammakh, Mohammad M. Hossain
Summary: A 4-step kinetic model was developed for the CO2-assisted oxidative dehydrogenation of propane to C-2/C-3 olefins over a MoOx/La2O3-gamma Al2O3 catalyst. Experimental results showed that the catalyst exhibited high selectivity towards propylene under various reaction conditions. Kinetic modeling revealed that CO2 had a positive effect on enhancing the propylene selectivity over the catalyst.
Article
Energy & Fuels
Xiaoxiao Chen, Wen Zeng, Weilin Zheng, Erjiang Hu, Hongyu Ma
Summary: In this study, the oxidation and combustion processes of natural gas were experimentally tested and analyzed. A reduced reaction mechanism was developed and validated, which can accurately predict the oxidation, ignition delay, and laminar combustion characteristics of natural gas under various conditions.
Article
Biochemistry & Molecular Biology
Marian Bienstein, Dmitriy Minond, Ulrich Schwaneberg, Mehdi D. Davari, Daniela Yildiz
Summary: Understanding the mechanisms of modulators' action on enzymes is crucial for optimizing and designing pharmaceutical substances. This study developed a high-throughput screen for potential ADAM17 modulators using experimental and computational methods, providing insights into the inhibition mechanisms of ADAM17 and a methodology for selective inhibition.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Takayuki Iwata, Ryusei Kawano, Takuto Fukami, Mitsuru Shindo
Summary: The triptycene scaffold can be ring-opened through a retro-Friedel-Crafts-type reaction under acidic conditions, yielding the corresponding anthrone product. 9-Hydroxytriptycenes and unsubstituted triptycene undergo ring-opening reaction in strongly acidic conditions, such as with TfOH. The investigation of the substitution effect reveals that an electron-donating group on the arene moiety allows the reaction to proceed in the presence of a weaker acid, such as TFA. Additionally, the reaction has proven successful for the synthesis of tetracene.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Lantao Liu, Fangyuan Cheng, Chenxiang Meng, An-An Zhang, Mingliang Zhang, Kai Xu, Naoki Ishida, Masahiro Murakami
Summary: A Pd-catalyzed chemo-, regio-, and enantioselective ring-closing/ring-opening cross coupling reaction has been developed with diverse aryl halide-tethered alkenes and benzocyclobutenols as substrates. This method provides a convenient approach to chiral 2,3-dihydrobenzofurans with excellent enantioselectivities, and has been applied in the concise synthesis of analogues of cannabinoid receptor 2 agonists.
Article
Chemistry, Physical
Shi-Qin Xiang, Shu-Ting Gao, Jun-Lin Shi, Wei Zhang, Liu-Bin Zhao
Summary: A micro-kinetic model was developed to study the influences of solution pH and electrode potential on the reaction rate, pathways, and product distribution of electrocatalytic CO2 conversion. The study investigated competing proton-electron transfer pathways and pathways controlled by thermodynamics and kinetics, showing that different mechanisms occur at different pH levels and electrode potentials. Manipulating solution pH and electrode potential can effectively modulate the electrocatalytic activity and selectivity.
JOURNAL OF CATALYSIS
(2021)
Article
Engineering, Chemical
Porfirio Lopez-Dominguez, Nathalie Michelle Carranco-Hernandez, Eduardo Vivaldo-Lima
Summary: A kinetic study was conducted on the mathematical modeling of polymerization rate and molar mass development in the ring opening bulk polymerization of lactones under microwave irradiation. Two modeling approaches were compared, with one focusing on average properties and the other on full molar mass distributions. The enhancement of polymerization rate under microwave irradiation was captured well by a non-thermal microwave effect modeling approach.
MACROMOLECULAR REACTION ENGINEERING
(2022)
Article
Engineering, Chemical
Mahdi Abdi-Khanghah, Arezou Jafari, Goodarz Ahmadi, Abdolhossein Hemmati-Sarapardeh
Summary: A comprehensive study on the composition variation and kinetic of upgrading reactions during microwave-assisted hydrocarbon upgrading was conducted. Experimental results showed that microwave radiation could significantly reduce asphaltene and resin content, and produce gas. Kinetic modeling revealed that at lower oil temperature, aromatic upgrading rate was higher than resin and asphaltene, while increasing oil temperature or radiation exposure time increased asphaltene and resin conversion rate. Based on the kinetic modeling results, it was found that aromatic conversion to gases and resin conversion to aromatics were the dominant mechanisms before and after 8 minutes of radiation, respectively.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2023)
Article
Chemistry, Multidisciplinary
Wenqi Wang, Zefeng Zhou, Devavrat Sathe, Xuanting Tang, Stephanie Moran, Jing Jin, Fredrik Haeffner, Junpeng Wang, Jia Niu
Summary: This study presents a photocatalytic approach to generate degradable vinyl random copolymers with even distribution of labile functional groups in the polymer backbone. Reversible inhibition of chain propagation by in situ generated sulfur dioxide was overcome by reducing its solubility. The resulting degradable vinyl copolymers exhibited comparable material properties to non-degradable vinyl polymers.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Ayat Nuri, Abolfazl Bezaatpour, Mandana Amiri, Nemanja Vucetic, Jyri-Pekka Mikkola, Dmitry Yu Murzin
Summary: Mesoporous SBA-15 silicate was prepared by a hydrothermal method, modified with organic melamine ligands, and used for deposition of Pd nanoparticles for Mizoroki-Heck coupling reactions. The optimized reaction parameters allow for efficient recovery and reuse of the catalyst.
Article
Chemistry, Applied
Jaroslav Aubrecht, Violetta Pospelova, Oleg Kikhtyanin, Martin Vesely, David Kubicka
Summary: Supported copper catalysts are a promising alternative to replace CuCr catalysts in ester hydrogenolysis. This study investigates the effect of support properties on copper nanoparticles formation and the final hydrogenolysis performance. It is found that ZrO2 and alumina supports ensure good copper dispersion and achieve better catalytic performance. The number of acid-base sites affects the HDOL selectivity.
Article
Engineering, Chemical
Tapio Salmi, Vincenzo Russo, Adriana Aguilera, Pasi Tolvanen, Johan Warna, Martino Di Serio, Riccardo Tesser, Tommaso Cogliano, Sebastien Leveneur, Kari Eranen
Summary: A rigorous mathematical model was developed for a complex liquid-liquid-solid system in a batch reactor, particularly applicable for the indirect epoxidation process of vegetable oils. The model takes into account reaction kinetics and intra- and interfacial mass transfer effects. The model was tested with a generic example, demonstrating the applicability of multiphase models in epoxidation processes.
Article
Engineering, Chemical
Ali Najarnezhadmashhadi, Catarina G. Braz, Vincenzo Russo, Kari Eranen, Henrique A. Matos, Tapio Salmi
Summary: This study developed an advanced three-phase model for a trickle bed reactor with solid foam packings. The model considers the effects of axial, radial, and catalyst layers, and includes most individual terms like internal diffusion, gas-liquid and liquid-solid mass transfer, and kinetics. Sensitivity analysis was conducted to study the effects of kinetic parameters and operation conditions on reaction conversions.
Article
Chemistry, Physical
Oleg Kikhtyanin, David Kubicka
Summary: Deoxygenation of aliphatic acids to hydrocarbons is crucial for producing sustainable aviation fuel (SAF). The performance differences between Ni and Co catalysts, both promising deoxygenation catalysts, have not been explained. In this study, lauric acid and its reaction intermediates were examined to understand the differences between Ni/Al2O3 and Co/Al2O3 catalysts. It was found that Co/Al2O3 was more efficient in hydrogenation and hydroconversion, while Ni/Al2O3 excelled in hydrogenation and decarbonylation. The results provide insights into the rational design of deoxygenation catalysts for aliphatic acid valorization into SAF components.
SUSTAINABLE ENERGY & FUELS
(2023)
Article
Chemistry, Applied
Valeriia Korolova, Oleg Kikhtyanin, Evgeniya Grechman, Vincenzo Russo, Johan Warna, Dmitry Yu. Murzin, David Kubicka
Summary: The influence of temperature, furfural to acetone ratio, and catalyst loading on the furfural condensation with acetone over hydrotalcite materials was studied. Concentration profiles showed limiting conversion values depending on the catalyst amounts, and thermodynamic calculations demonstrated the absence of any thermodynamic restrictions, indicating catalyst deactivation, especially at lower catalyst concentrations. Deactivation is more likely to affect the first step of aldol condensation rather than subsequent dehydration. A kinetic model, including catalyst deactivation, was developed and confirmed an adequate description of the experimental data with the advanced model.
Article
Engineering, Environmental
Bogdan Shumeiko, Milos Auersvald, Dan Vrtiska, Petr Straka, Pavel Simacek, Ivo Svetlik, Stella Bezergianni, David Kubicka
Summary: Utilization of waste lignocellulosic biomass for high-quality fuel production is crucial for achieving carbon neutrality. A novel bio-oil hydroprocessing strategy involving bio-oil stabilization, fractionation, and co-processing with refinery processes was proposed. By co-hydrocracking the stabilized bio-oil distillation residue with vacuum gas-oil, liquid transportation fuels with increased biogenic carbon content were produced, significantly reducing fossil CO2 emissions.
CHEMICAL ENGINEERING JOURNAL
(2023)
Review
Chemistry, Multidisciplinary
J. Aubrecht, D. . Kubicka
Summary: This paper provides an overview of the scientific results achieved in the development of a sustainable hydrogenolysis catalyst. It discusses the effects of various synthesis methods and their parameters, as well as the impact of different promoters and supports on the catalyst's structure, activity, and selectivity in the hydrogenolysis of dimethyl adipate. From a green chemistry perspective, a suitable alternative to the Adkins catalyst was discovered at the laboratory scale.
Article
Engineering, Chemical
Wilhelm Wikstrom, Adriana Freites Aguilera, Pasi Tolvanen, Robert Lassfolk, Ananias Medina, Kari Eranen, Tapio Salmi
Summary: Biolubricants, plasticizers, bio-based rigid foams, and non-isocyanate polyurethanes can be produced in a green way from epoxidized fatty acids. The direct epoxidation of fatty acids in the presence of an immobilized enzyme allows for high conversion and low concentration of byproducts. The use of semibatch operation results in improved product yield.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Maryam Hmoudah, Michele Emanuele Fortunato, Rosanna Paparo, Marco Trifuoggi, Amjad El-Qanni, Riccardo Tesser, Dmitry Yu. Murzin, Tapio Salmi, Vincenzo Russo, Martino Di Serio
Summary: The adsorption efficiency of commercial activated carbon toward ibuprofen (IBU) was studied using the adsorption dynamic intraparticle model (ADIM). A realistic model was proposed to quantitatively describe the influence of operation parameters on adsorption kinetics and thermodynamics. Thermodynamic data was successfully interpreted with the Freundlich isotherm, revealing an endothermic adsorption mechanism. The system was dominated by intraparticle diffusion and the obtained parameters will be used for process scaling by designing adsorption columns.
Article
Engineering, Environmental
Kuntawit Witthayolankowit, Alessandro Marson, Kiran Reddy Baddigam, Daria Lebedeva, Manzoorahmed Shaikh, Anuja Kane, Deepika Gupta, Maria Ivarsson Wide, Aji P. Mathew, David Kubicka, Alessandro Manzardo, Joseph S. M. Samec
Summary: To achieve a viable forest-based biorefinery, both the carbohydrate and lignin parts of the raw material should be valorized. This study successfully converted softwood lignin into valuable monophenols and utilized the carbohydrate portion to produce cellulose fibers and biofuels, achieving efficient utilization of forestry waste.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Mahashanon Arumugam, Amin Osatiashtiani, Ka-Lun Wong, Khairul Basyar Baharudin, Sin Yuan Lai, M. Safa-Gamal, Hwei Voon Lee, Chaw Jiang Lim, David Kubic, Yun Hin Taufiq-Yap
Summary: In this study, hierarchical nanozeolites were synthesized for the hydrodeoxygenation of oleic acid to diesel-range hydrocarbons. The nanozeolites were based on HZSM-5 and HBEA and had appropriate mesopores. The catalysts showed high conversion of oleic acid and excellent stability, making them promising for efficient hydrotreatment of bulky substrates.
MOLECULAR CATALYSIS
(2023)
Article
Chemistry, Multidisciplinary
Matias Alvear, Marie-Louis Reich, Kari Era''nen, Stefan Haase, Dmitry Yu. Murzin, Tapio Salmi
Summary: Epoxidation of butane isomers (1-butene and isobutene) on a commercial titanium silicate catalyst (TS-1) was studied in a trickle bed reactor using the transient step response technique. The study revealed different dynamics of product formation between the isomers. The molecular structure of the isomers impacted both the transient and stationary states of the system, with 1-butene displaying a dynamic behavior and isobutene behaving similarly to ethene and propene.
Article
Chemistry, Physical
Mahashanon Arumugam, Oleg Kikhtyanin, Amin Osatiashtiani, Veronika Kyselova, Vlastimil Fila, Iva Paterova, Ka-Lun Wong, David Kubicka
Summary: The present study develops a prominent base catalyst for the aldol condensation of furfural and acetone. The catalyst shows high furfural conversion and selectivity to desired products. Despite some limitations, the catalytic performance can be improved through future investigations.
SUSTAINABLE ENERGY & FUELS
(2023)
Article
Engineering, Environmental
Chunxiu Yang, Wei Wang, Dongjun Wang, Mingyue Gong, Ying Xin, Linfei Xiao, Oleg V. Kikhtyanin, David Kubicka, Wei Wu
Summary: This study successfully designed NiMo/MgAl2O4 catalysts for the hydrodeoxygenation of methyl palmitate, and the introduction of MoOx species improved the catalytic performance and stability, resulting in higher hexadecane yield and less carbon emission.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
