Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR Nashrieh Shimi va Mohandesi Shimi Iran 1022-7768 44 1 2025 04 21 Global Market Analysis of Metal-Organic Frameworks and Their Industrial Applications Global Market Analysis of Metal-Organic Frameworks and Their Industrial Applications 1 46 719391 FA Fatemeh Shahrab Department of Inorganic Chemistry, Faculty of Chemistry, School of Science, University of Tehran, Tehran, I.R. IRAN Kamran Akhbari Department of Inorganic Chemistry, Faculty of Chemistry, School of Science, University of Tehran, Tehran, I.R. IRAN Journal Article 2024 10 16 Metal-Organic Frameworks (MOFs) are highly versatile materials with tunable properties, making them suitable for various industrial applications. In recent decades, advancements in MOF technology have enabled their potential use in fields such as gas storage, carbon capture, catalysis, drug delivery, and sensors. The rise in patents, particularly in China and the U.S., reflects growing commercial interest. Key challenges for industrial-scale production include optimizing synthesis conditions, solvent selection, and reducing costs. This review explores the synthesis, applications, and future directions of MOFs, focusing on scalability, cost-efficiency, and sustainability in large-scale production. The transformative impact of MOFs on industrial processes and materials science is emphasized. Metal-Organic Frameworks (MOFs) are highly versatile materials with tunable properties, making them suitable for various industrial applications. In recent decades, advancements in MOF technology have enabled their potential use in fields such as gas storage, carbon capture, catalysis, drug delivery, and sensors. The rise in patents, particularly in China and the U.S., reflects growing commercial interest. Key challenges for industrial-scale production include optimizing synthesis conditions, solvent selection, and reducing costs. This review explores the synthesis, applications, and future directions of MOFs, focusing on scalability, cost-efficiency, and sustainability in large-scale production. The transformative impact of MOFs on industrial processes and materials science is emphasized.

https://www.nsmsi.ir/article_719391_dc2727fc2df429e151db214eccbfc064.pdf

Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR Nashrieh Shimi va Mohandesi Shimi Iran 1022-7768 44 1 2025 04 21 Evaluation of a Narrow Neural Network for Predicting Xenon Adsorption Capacity in Metal-Organic Frameworks Evaluation of a Narrow Neural Network for Predicting Xenon Adsorption Capacity in Metal-Organic Frameworks 47 58 722737 FA Seyed Rohollah Ghorbani Khoshkroodi School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, IR. IRAN. Seyed Mohammadali Mousavian School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, IR. IRAN. Abolfazl Dastbaz School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, IR. IRAN. Javad Karimi Sabet Nuclear Fuel Cycle Research School, Nuclear Science and Technology Research Institute (NSTRI), Tehran, IR. IRAN Journal Article 2024 12 01 Metal–Organic Frameworks, as advanced porous materials, have wide applications in gas adsorption and separation. In this study, a Narrow Neural Network was utilized to predict the xenon adsorption capacity in hypothetical MOFs. The developed model was trained using six structural features, including Void Fraction, gravimetric and volumetric Surface Area, Pore Limiting Diameter, Largest Cavity Diameter, and Pressure. Data analysis indicated that the model provided optimal performance with an R² value of 0.80 and low RMSE (0.96) and MAE (0.66) values. To validate the model, a HKUST-1 type MOF was synthesized and evaluated. XRD and SEM analyses confirmed its cubic crystalline structure and uniform morphology. The xenon adsorption capacity of HKUST-1 was measured at 25 °C and 1 bar, yielding 1.91 mol/kg, which was in agreement with the model's prediction of 1.53 mol/kg. Metal–Organic Frameworks, as advanced porous materials, have wide applications in gas adsorption and separation. In this study, a Narrow Neural Network was utilized to predict the xenon adsorption capacity in hypothetical MOFs. The developed model was trained using six structural features, including Void Fraction, gravimetric and volumetric Surface Area, Pore Limiting Diameter, Largest Cavity Diameter, and Pressure. Data analysis indicated that the model provided optimal performance with an R² value of 0.80 and low RMSE (0.96) and MAE (0.66) values. To validate the model, a HKUST-1 type MOF was synthesized and evaluated. XRD and SEM analyses confirmed its cubic crystalline structure and uniform morphology. The xenon adsorption capacity of HKUST-1 was measured at 25 °C and 1 bar, yielding 1.91 mol/kg, which was in agreement with the model's prediction of 1.53 mol/kg.

https://www.nsmsi.ir/article_722737_19eeb529a82c3515044f7b7a2a9317f3.pdf

Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR Nashrieh Shimi va Mohandesi Shimi Iran 1022-7768 44 1 2025 04 21 Decolorization of Reactive Black 5 (RB5) from Aqueous Solution Using the Electro-Fenton Process with a Metal-Organic Framework Modified Cathode Decolorization of Reactive Black 5 (RB5) from Aqueous Solution Using the Electro-Fenton Process with a Metal-Organic Framework Modified Cathode 59 76 719033 FA Mohammadreza Mehr Alizadeh Department of Physical Chemistry, Faculty of Chemistry, Tabriz University, Tabriz, Iran Bahman Abdollahi Quality Monitoring and Supervision Center of East Azerbaijan Province Water Company, IR. IRAN Department of Applied Chemistry, Faculty of Chemistry, Tabriz University, Tabriz. IR. IRAN Journal Article 2024 08 17 In this study, a composite of ZIF-8 and ZIF-67 was integrated, then pyrolyzed and calcined, and used as a cathode electrode in the electro-Fenton process to remove Reactive Black 5 (RB5) dye. The synthesized composite was characterized and identified using XRD, FTIR, SEM and BET analyses, which confirmed its desirable structure and morphology. Cyclic voltammetry analysis revealed that the Co3O4-NC/CNTs electrocatalyst exhibited superior activity compared to Co-NC/CNTs. The effects of operational parameters, including current density (mA/cm2), initial pH, initial RB5 concentration (mg/L), and process time (min), were evaluated. Parameter optimization was conducted using the response surface methodology, and the results indicated that the optimal values for current density, pH, initial RB5 concentration, and process time with Co3O4-NC/CNTs as the cathode were 30 mA/cm2, 5, 30 mg/L, and 90 min, respectively. Under optimal conditions, 93.69% of RB5 was removed. The findings confirm that the Co3O4-NC/CNTs cathode can effectively remove RB5 from contaminated water through the electro-Fenton process. In this study, a composite of ZIF-8 and ZIF-67 was integrated, then pyrolyzed and calcined, and used as a cathode electrode in the electro-Fenton process to remove Reactive Black 5 (RB5) dye. The synthesized composite was characterized and identified using XRD, FTIR, SEM and BET analyses, which confirmed its desirable structure and morphology. Cyclic voltammetry analysis revealed that the Co3O4-NC/CNTs electrocatalyst exhibited superior activity compared to Co-NC/CNTs. The effects of operational parameters, including current density (mA/cm2), initial pH, initial RB5 concentration (mg/L), and process time (min), were evaluated. Parameter optimization was conducted using the response surface methodology, and the results indicated that the optimal values for current density, pH, initial RB5 concentration, and process time with Co3O4-NC/CNTs as the cathode were 30 mA/cm2, 5, 30 mg/L, and 90 min, respectively. Under optimal conditions, 93.69% of RB5 was removed. The findings confirm that the Co3O4-NC/CNTs cathode can effectively remove RB5 from contaminated water through the electro-Fenton process.

https://www.nsmsi.ir/article_719033_209ccf6d7f79630ffffc331186f4bfcb.pdf

Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR Nashrieh Shimi va Mohandesi Shimi Iran 1022-7768 44 1 2025 04 21 Investigating the Absorption and Detection of Toxic Hydrogen Sulfide Gas on Iron Doped and Stone-Wales Defected Carbon Nanotubes Investigating the Absorption and Detection of Toxic Hydrogen Sulfide Gas on Iron Doped and Stone-Wales Defected Carbon Nanotubes 77 85 720239 FA Mohamad Naseh Materials and Energy Research Center, Dezful Branch, Islamic Azad University, Dezful, IR. IRAN 0000-0003-4388-2958 Javad Arasteh Materials and Energy Research Center, Dezful Branch, Islamic Azad University, Dezful, IR. IRAN Hassan Moghanian Materials and Energy Research Center, Dezful Branch, Islamic Azad University, Dezful, IR. IRAN Sanaz Gharehzadeh Shirazi Materials and Energy Research Center, Dezful Branch, Islamic Azad University, Dezful, IR. IRAN Samaneh Heydarian Materials and Energy Research Center, Dezful Branch, Islamic Azad University, Dezful, IR. IRAN Journal Article 2024 08 07 To investigate the ability to detect and absorb the toxic gas hydrogen sulfide (H2S), the interaction of this gas with single-walled carbon nanotubes (5,5) was evaluated using density functional theory (DFT). In order to investigate the effect of nanotube structure changes on its reactivity on H2S absorption, pristine nanotube, Fe-doped nanotube, Stone-Wales defected nanotube, and defected-doped nanotube were used. The structural optimization was performed using the B3LYP/LanL2DZ theoretical level. The analysis of adsorption energy, electron density difference, geometric and electronic structure variations, the amount of charge transferred between H2S and the nanotube, changes in the HOMO-LUMO gap, and the density of states demonstrated that iron-doped carbon nanotubes could enhance the interaction of hydrogen sulfide molecules with the carbon nanotube. The results indicated that the highest adsorption energy belongs to the Fe-doped carbon nanotube and the Fe-doped carbon nanotube with a Stone-Wales 5775 defect, with adsorption energies of -54.04 kcal/mol and -47.85 kcal/mol, respectively. The effect of Stone-Wells defect on the interaction of carbon nanotube with hydrogen sulfide showed that the presence of this defect in the structure of carbon nanotube will lead to a slight improvement of the nanotube's tendency to interact with hydrogen sulfide To investigate the ability to detect and absorb the toxic gas hydrogen sulfide (H2S), the interaction of this gas with single-walled carbon nanotubes (5,5) was evaluated using density functional theory (DFT). In order to investigate the effect of nanotube structure changes on its reactivity on H2S absorption, pristine nanotube, Fe-doped nanotube, Stone-Wales defected nanotube, and defected-doped nanotube were used. The structural optimization was performed using the B3LYP/LanL2DZ theoretical level. The analysis of adsorption energy, electron density difference, geometric and electronic structure variations, the amount of charge transferred between H2S and the nanotube, changes in the HOMO-LUMO gap, and the density of states demonstrated that iron-doped carbon nanotubes could enhance the interaction of hydrogen sulfide molecules with the carbon nanotube. The results indicated that the highest adsorption energy belongs to the Fe-doped carbon nanotube and the Fe-doped carbon nanotube with a Stone-Wales 5775 defect, with adsorption energies of -54.04 kcal/mol and -47.85 kcal/mol, respectively. The effect of Stone-Wells defect on the interaction of carbon nanotube with hydrogen sulfide showed that the presence of this defect in the structure of carbon nanotube will lead to a slight improvement of the nanotube's tendency to interact with hydrogen sulfide

https://www.nsmsi.ir/article_720239_f4b345eaea3a0eb667df6371bfdb02aa.pdf

Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR Nashrieh Shimi va Mohandesi Shimi Iran 1022-7768 44 1 2025 04 21 Fabrication of Rhodamine B Measurement Electrochemical Sensor Using a Carbon Paste Electrode Modified with Functionalized Carbon Nanotubes and Titanium Dioxide Nanoparticles Fabrication of Rhodamine B Measurement Electrochemical Sensor Using a Carbon Paste Electrode Modified with Functionalized Carbon Nanotubes and Titanium Dioxide Nanoparticles 87 101 719212 FA Mina Vafakhah Biofuels and Renewable Energy Research Center, Department of Biotechnology, Faculty of Chemical Engineering, Babol Noshirvani University of Technology, Babol, IR. IRAN. Mostafa Rahimnejad Biofuels and Renewable Energy Research Center, Department of Biotechnology, Faculty of Chemical Engineering, Babol Noshirvani University of Technology, Babol, IR. IRAN. Rozan Zokhtareh Biofuels and Renewable Energy Research Center, Department of Biotechnology, Faculty of Chemical Engineering, Babol Noshirvani University of Technology, Babol, IR. IRAN. 0000-0002-7394-2352 Journal Article 2024 09 22 The unauthorized use of synthetic dyes in food products has adverse effects on human health and it is considered a serious threat to the future generations of mankind. Therefore, the present research was conducted with the aim of providing an efficient electrochemical sensor for the detection of Rhodamine B (RhB) dye in food samples. For this purpose, a carbon paste electrode (CPE) modified with functionalized multi-walled carbon nanotubes (F-MWCNTs) and titanium dioxide nanoparticles (TiO2NPs) was used. The functionalization process of carbon nanotubes CNTs and the surface morphology of the designed sensor were evaluated using Fourier-transform infrared spectroscopy (FTIR) and field emission scanning electron microscopy (FESEM), respectively. Cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) methods were used to investigate the electrochemical properties of F-MWCNTs/TiO2NPs/CPE. Also, to achieve the best sensor performance, the electrochemical behavior of RhB on the F-MWCNTs/TiO2NPs/CPE surface was carefully studied and various variables were optimized. By using differential pulse voltammetry (DPV) method, it was found that under optimal conditions, the response of sensor to RhB is linear in two concentration ranges of 1.0×101-1.0×102 nM and 1.0×102-6.0×103 nM, and the limit of detection (LOD), limit of quantification (LOQ), and the sensitivity of the sensor in the first linear range were calculated to be 1.46 nM, 4.87 nM, and 1092.02 µA/µM cm2, respectively. The proposed sensor also demonstrated its stability, repeatability, and selectivity in RhB measurement. The unauthorized use of synthetic dyes in food products has adverse effects on human health and it is considered a serious threat to the future generations of mankind. Therefore, the present research was conducted with the aim of providing an efficient electrochemical sensor for the detection of Rhodamine B (RhB) dye in food samples. For this purpose, a carbon paste electrode (CPE) modified with functionalized multi-walled carbon nanotubes (F-MWCNTs) and titanium dioxide nanoparticles (TiO2NPs) was used. The functionalization process of carbon nanotubes CNTs and the surface morphology of the designed sensor were evaluated using Fourier-transform infrared spectroscopy (FTIR) and field emission scanning electron microscopy (FESEM), respectively. Cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) methods were used to investigate the electrochemical properties of F-MWCNTs/TiO2NPs/CPE. Also, to achieve the best sensor performance, the electrochemical behavior of RhB on the F-MWCNTs/TiO2NPs/CPE surface was carefully studied and various variables were optimized. By using differential pulse voltammetry (DPV) method, it was found that under optimal conditions, the response of sensor to RhB is linear in two concentration ranges of 1.0×101-1.0×102 nM and 1.0×102-6.0×103 nM, and the limit of detection (LOD), limit of quantification (LOQ), and the sensitivity of the sensor in the first linear range were calculated to be 1.46 nM, 4.87 nM, and 1092.02 µA/µM cm2, respectively. The proposed sensor also demonstrated its stability, repeatability, and selectivity in RhB measurement.

https://www.nsmsi.ir/article_719212_1fae07db1591ce13a8c2f65826a3a10b.pdf

Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR Nashrieh Shimi va Mohandesi Shimi Iran 1022-7768 44 1 2025 04 21 Improving the Electrochemical Behavior of Carbon Nanotubes with Selenium and Molybdenum Sulfide as Cathode Materials in Battery-Supercapacitor Hybrid Systems Improving the Electrochemical Behavior of Carbon Nanotubes with Selenium and Molybdenum Sulfide as Cathode Materials in Battery-Supercapacitor Hybrid Systems 103 113 722731 FA Rezvan Rostami Department of Chemistry, Faculty of Basic Sciences, Tarbiat Modares University, Tehran, IR. IRAN Hossein Mohammadzadeh Aydisheh Department of Chemistry, Faculty of Basic Sciences, Imam Hossein University, Tehran, IR. IRAN Journal Article 2024 10 15 Battery-Supercapacitor Hybrid systems are electrical storage devices that can simultaneously exhibit high energy density and power density. In this study, the MoS2-SeCNTs@Gr electrode was developed as the cathode for the hybrid battery-supercapacitor system. Initially, multi-walled carbon nanotubes were functionalized, followed by the doping of selenium nanoparticles to enhance conductivity and capacity on the nanotubes. Additionally, molybdenum disulfide nanoparticles were deposited on the selenium-doped carbon nanotubes by hydrothermal method. The electrochemical behavior of the synthesized materials was investigated using cyclic voltammetry, chronopotentiometry, and electrochemical impedance spectroscopy. The results indicated that the synthesized materials exhibited favorable electrochemical properties, with the electrode demonstrating a capacity of 560 F/g and retaining 94% of its initial capacity after 4000 cycles. Finally, the surface morphology and structure of the prepared electrodes were analyzed using Fe-SEM, XRD, and contact angle measurements. Battery-Supercapacitor Hybrid systems are electrical storage devices that can simultaneously exhibit high energy density and power density. In this study, the MoS2-SeCNTs@Gr electrode was developed as the cathode for the hybrid battery-supercapacitor system. Initially, multi-walled carbon nanotubes were functionalized, followed by the doping of selenium nanoparticles to enhance conductivity and capacity on the nanotubes. Additionally, molybdenum disulfide nanoparticles were deposited on the selenium-doped carbon nanotubes by hydrothermal method. The electrochemical behavior of the synthesized materials was investigated using cyclic voltammetry, chronopotentiometry, and electrochemical impedance spectroscopy. The results indicated that the synthesized materials exhibited favorable electrochemical properties, with the electrode demonstrating a capacity of 560 F/g and retaining 94% of its initial capacity after 4000 cycles. Finally, the surface morphology and structure of the prepared electrodes were analyzed using Fe-SEM, XRD, and contact angle measurements.

https://www.nsmsi.ir/article_722731_519409cd9cf7bf25465de3edb65304d2.pdf

Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR Nashrieh Shimi va Mohandesi Shimi Iran 1022-7768 44 1 2025 04 21 Investigating the Improving Effect of Tetrabutylammonium Chloride and Iron Oxide Nanoparticles on the Conditions of Carbon Dioxide Hydrate Formation Investigating the Improving Effect of Tetrabutylammonium Chloride and Iron Oxide Nanoparticles on the Conditions of Carbon Dioxide Hydrate Formation 115 122 720238 FA Najmeh Moghadamzadegan Process Department, Faculty of Chemical Engineering, Tarbiat Modares University, Tehran, IR. IRAN Hassan Pahlavanzadeh Process Department, Faculty of Chemical Engineering, Tarbiat Modares University, Tehran, IR. IRAN Journal Article 2023 04 30 Nowadays, the need for natural gas and its increasing demand is an obligatory issue. Gas hydrate use is a method for storing and transporting gas that has received much attention. High pressure & low temperature & low-speed formation of hydrate formation hydrate production are their disadvantages, so different improvers are used to eliminate the fault. Thermodynamic improvers change the thermodynamic conditions and bring the temperature and pressure of hydrate formation closer to the ambient temperature and pressure. Kinetic improvers at affect the kinetics of the system have reduced the hydrate induction time and increased its formation rate. In this case, TBAC improver with Fe2O3 magnetic nanoparticles influenced the formation of carbon dioxide gas hydrate investigated. Nowadays, the need for natural gas and its increasing demand is an obligatory issue. Gas hydrate use is a method for storing and transporting gas that has received much attention. High pressure & low temperature & low-speed formation of hydrate formation hydrate production are their disadvantages, so different improvers are used to eliminate the fault. Thermodynamic improvers change the thermodynamic conditions and bring the temperature and pressure of hydrate formation closer to the ambient temperature and pressure. Kinetic improvers at affect the kinetics of the system have reduced the hydrate induction time and increased its formation rate. In this case, TBAC improver with Fe2O3 magnetic nanoparticles influenced the formation of carbon dioxide gas hydrate investigated.

https://www.nsmsi.ir/article_720238_de728d0caa3e072198bdba9e3e60460d.pdf

Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR Nashrieh Shimi va Mohandesi Shimi Iran 1022-7768 44 1 2025 04 21 CFD Simulation and Investigation of the Effect of Baffle Angle in the Drying Process of Gypsum Boards CFD Simulation and Investigation of the Effect of Baffle Angle in the Drying Process of Gypsum Boards 123 133 721992 FA Aghil Ghanbari Department of Chemical Engineering, Faculty of Chemical, Oil and Gas Engineering, Semnan University, Semnan, IR. IRAN Ebrahim Najafi Kani Department of Chemical Engineering, Faculty of Chemical, Oil and Gas Engineering, Semnan University, Semnan, IR. IRAN Amir Heidari Department of Chemical Engineering, Faculty of Chemical, Oil and Gas Engineering, Semnan University, Semnan, IR. IRAN 0000-0003-1652-0556 Journal Article 2021 02 05 For various reasons, including the improper structure of tunnel dryers, uniform drying does not occur in the panels, and there is a need to correct the flow structure in these dryers. Baffles are among the equipment that helps to improve the drying process by adding to the dryer structure. The purpose of this study is to attempt to identify a conceptual design to improve airflow for more uniform drying of gypsum panels. The effect of baffle angle and change in dryer geometry on pressure reduction, flow distribution and temperature distribution, and the moisture content of the body on the surface of the panels in the hot air chamber of the dryer was investigated using computational fluid dynamics. In this study, rectangular baffles with different angles were used to help the flow uniformity. The realizable k-ε model simulated turbulent flow with low Reynolds number modeling (LRNM) and wall function for the boundary layer region. A higher angle (90 degrees) increases the speed, mixing and airflow on the panel plates compared to the case with a baffle with a lower angle (30 degrees). The higher angle of the baffle also increased the amount of pressure (179%), the average velocity (150%), and the kinetic energy of the turbulence (11.5%) compared to the baffle mode with a lower flow angle. The lower angle baffle in this design also caused the amount of moisture and relative humidity on the surface (for the 90 degrees angle baffle =3.7952% and for the 30 degrees angle baffle =3.7828%). Still, the uniformity created in the humidity of this design was lower than the 90-degree angle. This study leads to the creation of knowledge about the effect of the baffle on various airflow parameters to improve the uniform moisture content of the product, which can lead to better optimization of drywall designs in future designs. For various reasons, including the improper structure of tunnel dryers, uniform drying does not occur in the panels, and there is a need to correct the flow structure in these dryers. Baffles are among the equipment that helps to improve the drying process by adding to the dryer structure. The purpose of this study is to attempt to identify a conceptual design to improve airflow for more uniform drying of gypsum panels. The effect of baffle angle and change in dryer geometry on pressure reduction, flow distribution and temperature distribution, and the moisture content of the body on the surface of the panels in the hot air chamber of the dryer was investigated using computational fluid dynamics. In this study, rectangular baffles with different angles were used to help the flow uniformity. The realizable k-ε model simulated turbulent flow with low Reynolds number modeling (LRNM) and wall function for the boundary layer region. A higher angle (90 degrees) increases the speed, mixing and airflow on the panel plates compared to the case with a baffle with a lower angle (30 degrees). The higher angle of the baffle also increased the amount of pressure (179%), the average velocity (150%), and the kinetic energy of the turbulence (11.5%) compared to the baffle mode with a lower flow angle. The lower angle baffle in this design also caused the amount of moisture and relative humidity on the surface (for the 90 degrees angle baffle =3.7952% and for the 30 degrees angle baffle =3.7828%). Still, the uniformity created in the humidity of this design was lower than the 90-degree angle. This study leads to the creation of knowledge about the effect of the baffle on various airflow parameters to improve the uniform moisture content of the product, which can lead to better optimization of drywall designs in future designs.

https://www.nsmsi.ir/article_721992_93913510874fbce15e792fb3f400c461.pdf