Article
Chemistry, Applied
Hamid Karami, Mohammad Kazemeini, Saeed Soltanali, Mehdi Rashidzadeh
Summary: By a combination of different methods including chemical and thermal/hydrothermal processes, modification and dealumination of Na-Y zeolite with a Si/Al ratio of 2.27 can be achieved to increase acidity and mesopore volume. The fluorination strategy showed improvements in zeolite crystallinity, acidity, and surface area, leading to enhanced catalyst performance.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Chemistry, Physical
Karolina Jaroszewska, Marek Lewandowski, Kinga Gora-Marek, Jolanta Grzechowiak, Gerald Djega-Mariadassou
Summary: This study investigated the hydrodesulfurization activity of NiMo catalysts supported on mesoporous MCM-41 type materials shaped with binder. Ion exchange with protons of Al- or Ti-substituted MCM-41 mesoporous supports was found to increase the efficiency of direct desulfurization. The NiMo/HTiMCM-41 catalyst exhibited the highest catalytic efficiency in the HDS of 4,6-DMDBT and the diesel oil fraction, attributed to its appropriate acidity and desirable metal-support interaction.
Article
Energy & Fuels
Tiebin Liu, Peiliang Sun, Huihong Zhu, Tao Yang, Bingtao Tang, Chong Peng
Summary: Two NiMo/Al2O3 catalysts with different acid-base properties were prepared and their effects on FCC diesel hydrotreating and desulfurization performance were investigated. The results showed that the surface structural differences affected the interaction between metals and oxygen atoms, leading to differences in catalytic activity. The catalyst with more active phases exhibited better desulfurization and denitrification performance, while the catalyst with higher sulfidation degree showed better hydrotreating performance. The findings provide insights for improving the performance of catalysts used in refinery processes.
Article
Engineering, Chemical
Rixin Yan, Xiangqi Liu, Jixing Liu, Lu Zhang, Shuhui Zhou, Lingfeng Jia, Mingqing Hua, Huaming Li, Haiyan Ji, Wenshuai Zhu
Summary: A series of mesoporous NiMo/LaAlOx catalysts with different La contents were synthesized using a solvent evaporation-induced self-assembly method. It was found that the incorporation of La affected the electronic structure and morphology of the NiMoS active phase. A lower amount of La resulted in improved catalytic activity by promoting the formation of the Type II NiMoS phase. However, higher La incorporation led to the generation of inactive phases and a decrease in the proportion of the NiMoS active phase.
Article
Chemistry, Applied
T. A. Zepeda, R. M. Navarro, R. Huirache-Acuna, P. J. Vazquez-Salas, G. Alonso-Nunez, P. Sanchez-Lopez, B. Pawelec
Summary: The addition of phosphorus to the support (NM-P1.1) decreased the inhibition of HDO reaction by DBT co-adsorption on the active sites. The most active NM-P1.1 catalyst favored the formation of a less susceptible to coke formation product (phenol).
FUEL PROCESSING TECHNOLOGY
(2021)
Article
Chemistry, Inorganic & Nuclear
Jingyi Zhu, Jixing Liu, Jie Zhu, Shichao Lu, Rixin Yan, Kai Cheng, Huifang Cheng, Hui Liu, Huaming Li, Wenshuai Zhu
Summary: In this study, a NiMo/Al2O3-montmorillonite (3D-NiMo/Al2O3-MMT) monolithic catalyst was designed and fabricated using a 3D printing strategy. The catalyst showed excellent stability and high hydrodesulfurization activity compared to conventional catalysts.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Applied
Chengkun Xiao, Peng Zheng, Yu Shi, Di Hu, Jinlin Mei, Gang Wang, Aijun Duan, Guiyuan Jiang, Jian Liu
Summary: The Al-TUD-1 (AT) material was successfully prepared and modified by phosphoric acid. The NiMoP/AT-x series catalysts still retained large specific surface area and pore structure after modification, allowing better dispersion of active metals. Phosphoric acid improved the acidity of catalyst and modulated metal-support-interaction, resulting in higher sulfurization and dispersion of molybdenum species. The NiMoP/AT-2 catalyst exhibited the highest efficiency in desulfurization and hydrogenation of different feedstocks.
Article
Materials Science, Multidisciplinary
Xiaohang Yu, Yanzeng Dong, Haining Jia, Xin Li, Zhiheng Wang, Yanyan Liu, Ruiyao Gao, Songdong Yao
Summary: In this study, multilayered, spatially ordered, and highly permeable three-dimensional cross-network porous carbons were prepared from waste superabsorbent polymer as supports for NiMo hydrodesulfurization catalysts. The acidification of the carbon support improved the pore structure, increased the acidic surface functional groups, and enhanced the catalytic performance. The NiMo catalyst supported on acidified SAP showed better HDS performance compared to the commercial NiMo catalyst.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Energy & Fuels
Pojawan Aiamsiri, Dusadee Tumnantong, Boonyawan Yoosuk, Chawalit Ngamcharussrivichai, Pattarapan Prasassarakich
Summary: This research investigated the performance of unsupported and γ-Al2O3 supported Ni-Mo catalysts for palm oil deoxygenation to biohydrogenated diesel. It was found that the hydrothermal method for preparing 0.2-NiMoS2 catalyst was efficient, while the H-NiMoS2/γ-Al2O3-0.2 catalyst prepared using a one-step hydrothermal method showed good HDO activity. Both catalysts could be reused for at least three cycles while maintaining good performance.
Article
Energy & Fuels
Emilio Leal, Pablo Torres-Mancera, Jorge Ancheyta
Summary: This article discusses a technology of placing different catalysts in multibed configurations to produce a synergistic effect and proposes it as a viable low-investment solution for ultralow sulfur diesel (ULSD) production. However, the synergistic effect between the catalysts is not fully understood yet, and designing the best stacking system is challenging. Therefore, further research on the influences of variables and the development of new mathematical models are necessary.
Article
Chemistry, Physical
Long Chen, Jing Wu, Guo-Ping Lu, Qiang Zhang, Tianyue Su, Chun Cai
Summary: An efficient Al(PO3)3-supported NiMo bimetallic catalyst has been developed for the hydrodeoxygenation of lipids to alcohols. A synergistic catalytic effect between Ni and Mo is observed, with H2 being mainly activated by Ni0 and Ni3P sites, while lipids are mainly absorbed on Mo sites. The presence of Al(PO3)3 not only inhibits oxidation of Ni and Mo species, but also promotes the formation of Ni3P, which enhances the reaction. Additionally, the catalyst exhibits excellent stability and reusability.
MOLECULAR CATALYSIS
(2022)
Article
Energy & Fuels
Juan J. Rios, Emilio Leal, Fernando Trejo, Jorge Ancheyta
Summary: Due to high emissions of polluting gases from fossil fuel combustion, organizations and governments have established standards for cleaner fuels. This study examines the kinetic models of hydrotreating reactions for producing ultralow sulfur diesel. It includes discussions on reaction systems, catalysts, operating conditions, and proposes a set of kinetic models for simulation.
Article
Optics
Lipeng Jiang, Xue Jiang, Jihuan Xie, Tao Zheng, Guocai Lv, Yanjing Su
Summary: Narrow- to broad-band tunable NIR luminescence was achieved by ionic substitution at different polyhedral positions, making Y-3(MgAl)(Al2Si)O-12: 0.06Cr(3+) a promising NIR material.
JOURNAL OF LUMINESCENCE
(2022)
Article
Energy & Fuels
Tongbin Zhao, Zhe Ren, Kai Yang, Tao Sun, Lei Shi, Zhen Huang, Dong Han
Summary: The combustion characteristics and emission behaviors of RP-3 jet fuel were studied in a single-cylinder compression ignition engine. RP-3 jet fuel showed a retarded heat release and lagged combustion phase compared to diesel fuel, with a higher premixed combustion fraction leading to a higher first-stage heat release peak. RP-3 jet fuel also had a longer ignition delay time, shorter combustion duration, and earlier CA50 than diesel fuel. Higher EGR rates and delayed injection timing effectively reduced the NOx emissions of RP-3 jet fuel.
FRONTIERS IN ENERGY
(2023)
Article
Thermodynamics
Evan H. Copland, Nathan S. Jacobson, Klaus Hilpert, Dieter Kath
Summary: The thermodynamic activities of Ti, Al, and O in different phases were measured and compared, showing consistency with previous assessments except for the activity of O. Additionally, the study found that the activity of Al increases while the activity of Ti decreases with increasing O concentration, highlighting the importance of controlling oxygen potential for accurate thermodynamic measurements of oxygen active alloys.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2022)
Article
Environmental Sciences
M. S. Ahmadvand, S. Askari, K. Sharifi
INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY
(2020)
Article
Biochemical Research Methods
Hossein Roohollahi, Rouein Halladj, Sima Askari
Summary: SAPO-34/AlMCM-41 hierarchical nanocomposite molecular sieve was prepared and studied for catalytic conversion of methanol to light olefins. The composite showed higher methanol conversion and comparable initial selectivity to light olefins, but deactivated faster than pure SAPO-34, possibly due to its smaller mean pore diameter.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
(2021)
Article
Biochemical Research Methods
Reza Yazdanpanah, Eshagh Moradiyan, Rouein Halladj, Sima Askari
Summary: The study reorganized the mechanism combining SAPO-34 with a natural zeolite to delay catalyst deactivation time, and synthesized a nanocomposite catalyst with high relative crystallinity, BET surface area, and hierarchical structure.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
(2021)
Article
Chemistry, Organic
Sepehr Sadighi, Seyed Reza Seif Mohaddecy, Mehdi Rashidzadeh, Parisa Nouriasl
PETROLEUM CHEMISTRY
(2020)
Article
Engineering, Chemical
Sara Ranjbaran Lodrijeh, Sima Askari, Rouein Halladj
Summary: The study demonstrates that SAPO-34 is the best catalyst for methanol-to-olefin conversion, and samples synthesized using the seed-assisted method exhibit excellent physicochemical properties. It is proved that the template plays a key role in the synthesis process.
Article
Engineering, Chemical
Zoya Moslempour, Sepehr Sadighi, Ali Dashti, Ali Ahmadpour
Summary: The study investigates the affinity of 3A aluminosilicate adsorbents for preventing oligomerization of olefin molecules and forming green oil. Results indicate that the type of binder and the amount of ion exchange impact the performance of a 3A molecular sieve, providing design guidance for creating suitable adsorbents.
INTERNATIONAL JOURNAL OF CHEMICAL REACTOR ENGINEERING
(2022)
Article
Chemistry, Inorganic & Nuclear
Rana Al-Attri, Rouein Halladj, Sima Askari
Summary: Metal-organic framework MIL-53(Al) was successfully prepared using sonication irradiation for the first time, and the sonochemical-assisted method showed superior characteristics and thermal stability compared to the conventional hydrothermal method. The short sonication time and low temperature synthesis conditions resulted in samples with higher surface area and narrower size distribution.
SOLID STATE SCIENCES
(2022)
Article
Multidisciplinary Sciences
Niusha Ahadi, Sima Askari, Amir Fouladitajar, Iman Akbari
Summary: This study successfully synthesized MIL-53(Al) adsorbents through sonochemical-assisted synthesis and investigated their application in removing lead ions from aqueous solutions. The results showed that sonochemical-assisted synthesis could significantly reduce the synthesis time and increase the specific surface area of the adsorbents, thereby improving the mass transfer limitation in ion adsorption. The optimal conditions for lead ion removal were determined, and the applicability of adsorption equilibrium and kinetic models were verified. Furthermore, this study demonstrated the great potential of sonochemically synthesized MIL-53(Al) as an environmentally-friendly adsorbent for lead ion removal.
SCIENTIFIC REPORTS
(2022)
Article
Engineering, Chemical
Mohammad Sadeghpour Aghdam, Sima Askari, Rouein Halladj, Amir Fouladi Tajar
Summary: The use of ultrasonic waves in the synthesis of zeolites leads to shorter crystallization time and improved properties. The study investigates the hydrothermal and sonochemical synthesis methods to prepare nanostructured ZSM-5/ZSM-12 composite zeolites with different Si/Al ratios and alkalinity. The results show that sonochemical synthesis enhances crystallization, amorphous microcrystal formation, and the dominance of MFI phase. The sonochemical zeolites exhibit higher crystallinity, smaller crystals, greater surface areas, higher Bronsted acid sites concentration, and stronger strength of moderate/strong acid sites compared to hydrothermal zeolites. Moreover, the sonochemical zeolites demonstrate higher methanol conversion, selectivity toward olefins, and lower alkanes selectivity in the MTH conversion reaction.
ADVANCED POWDER TECHNOLOGY
(2022)
Article
Engineering, Chemical
Nasrin Kazemzadeh, Rouein Halladj, Sima Askari, Raza Kia
Summary: Recently, there has been a focus on the developments of Metal-Organic Frameworks (MOFs), particularly MIL-53(Al) with its high thermal and mechanical stability. This study investigates the effects of synthesis time and ligand to metal ratio on the hydrothermal synthesis of MIL-53(Al). The synthesized samples are characterized using various techniques and it is found that MIL-53(Al) can be efficiently synthesized within a shorter reaction time. Furthermore, the catalytic activity of the optimized MIL-53(Al) in methanol dehydration reaction is studied, showing its high activity and DME selectivity. These results confirm the potential practical application of MIL-53(Al) as an acidic catalyst.
INTERNATIONAL JOURNAL OF CHEMICAL REACTOR ENGINEERING
(2022)
Article
Chemistry, Applied
Arash Mahdavi Fard, Sima Askari, Ali Afshar Ebrahimi, Amir Heydarinasab
Summary: In this study, SAPO-34 molecular sieve was synthesized using rice husk as the silica source, which achieved a purity of 97%. The sample synthesized with a Si = 0.6 M concentration and hydrothermal synthesis at 200 degrees C for 18 h showed the highest crystallinity and selectivity towards light olefins. Additionally, using methanol/water as feed increased the selectivity of light olefins.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Engineering, Chemical
Rana Al-Attri, Rouein Halladj, Sima Askari
Summary: In this study, metal-organic frameworks (MOFs) based on zirconium, known as MOF-808, were synthesized using the solvothermal method. Different synthesis conditions were explored to find the optimal samples for the dehydration of methanol to dimethyl ether. The synthesized MOFs exhibited high methanol conversion and selectivity for methanol oxidation, and the relationship between crystallinity, reactivity, and catalyst lifespan was discussed. The MOF-808 was used for the first time as a solid catalyst due to its thermal stability and moderate acidity in the conversion of methanol to dimethyl ether.
PARTICULATE SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Arezoo Akhundzadeh Tezerjani, Rouein Halladj, Sima Askari
Summary: This article thoroughly explores the role of solvents in the crystallization and structure, as well as the impact on the properties of ZIF-8 during the synthesis process, discussing the behavior of solvents in terms of polarity, viscosity, interfacial tension, and molecular structure, and their effects on the crystallization process and mass transfer.
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
