Pub Date : 2023-11-27DOI: 10.32362/2410-6593-2023-18-5-482-497
K. G. Kichatov, T. R. Prosochkina, I. S. Vorobyova
Objectives. To identify the principles of creating digital twins of an operating technological unit along the example of the process of liquid-phase alkylation of benzene with propylene, and to establish the sequence of stages of formation of a digital twin, which can be applied to optimize oil and gas chemical production.Methods. The chemical and technological system consisting of reactor, mixer, heat exchangers, separator, rectification columns, and pump is considered as a complex high-level system. Data was acquired in order to describe the functioning of the isopropylbenzene production unit. The main parameters of the process were calculated by simulation modeling using UniSim® Design software. A neural network model was developed and trained. The influence of various factors of the reaction process of alkylation, separation of reaction products, and evaluation of economic factors providing market interest of the industrial process was also considered. The adequacy of calculations was determined by statistics methods. A microcontroller prototype of the process was created.Results. A predictive neural network model and its creation algorithm for the process of benzene alkylation was developed. This model can be loaded into a microcontroller to allow for real-time determination of the economic efficiency of plant operation and automated optimization depending on the following factors: composition of incoming raw materials; the technological mode of the plant; the temperature mode of the process; and the pressure in the reactor.Conclusions. The model of a complex chemicotechnological system of cumene production, created and calibrated on the basis of long-term industrial data and the results of calculations of the output parameters, enables the parameters of the technological process of alkylation to be calculated (yield of reaction products, energy costs, conditional profit at the output of finished products). During the development of a hardware-software prototype, adapted to the operation of the real plant, the principles and stages of creating a digital twin of the operating systems of chemical technology industries were identified and formulated.
{"title":"Principles of creating a digital twin prototype for the process of alkylation of benzene with propylene based on a neural network","authors":"K. G. Kichatov, T. R. Prosochkina, I. S. Vorobyova","doi":"10.32362/2410-6593-2023-18-5-482-497","DOIUrl":"https://doi.org/10.32362/2410-6593-2023-18-5-482-497","url":null,"abstract":"Objectives. To identify the principles of creating digital twins of an operating technological unit along the example of the process of liquid-phase alkylation of benzene with propylene, and to establish the sequence of stages of formation of a digital twin, which can be applied to optimize oil and gas chemical production.Methods. The chemical and technological system consisting of reactor, mixer, heat exchangers, separator, rectification columns, and pump is considered as a complex high-level system. Data was acquired in order to describe the functioning of the isopropylbenzene production unit. The main parameters of the process were calculated by simulation modeling using UniSim® Design software. A neural network model was developed and trained. The influence of various factors of the reaction process of alkylation, separation of reaction products, and evaluation of economic factors providing market interest of the industrial process was also considered. The adequacy of calculations was determined by statistics methods. A microcontroller prototype of the process was created.Results. A predictive neural network model and its creation algorithm for the process of benzene alkylation was developed. This model can be loaded into a microcontroller to allow for real-time determination of the economic efficiency of plant operation and automated optimization depending on the following factors: composition of incoming raw materials; the technological mode of the plant; the temperature mode of the process; and the pressure in the reactor.Conclusions. The model of a complex chemicotechnological system of cumene production, created and calibrated on the basis of long-term industrial data and the results of calculations of the output parameters, enables the parameters of the technological process of alkylation to be calculated (yield of reaction products, energy costs, conditional profit at the output of finished products). During the development of a hardware-software prototype, adapted to the operation of the real plant, the principles and stages of creating a digital twin of the operating systems of chemical technology industries were identified and formulated.","PeriodicalId":12215,"journal":{"name":"Fine Chemical Technologies","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139230332","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-27DOI: 10.32362/2410-6593-2023-18-5-446-460
S. A. Bushumov, T. G. Korotkova
Objectives. To determine the physical and chemical properties (bulk density, ash content, total pore volume, abrasion, humidity, sorption capacity) of sorbent based on ash-and-slag waste from heat power engineering, calcined and modified with a Tiprom K organosilicon water repellent.Methods. The physicochemical properties of the modified sorbent were determined using an experimental method according to the methods of regulatory documents on equipment verified and certified in the prescribed manner.Results. Ash and slag taken from the ash dump of the Novocherkasskaya GRES power station were dried, then calcined at a temperature of 600 °C for 30 min and modified with a Silor hydrophobizing silicon-containing liquid (HSL). The modifier/ash ratios (by weight) were 1:20, 1:10, 1:5, 1:3, and 1:2. The optimal ratio was 1:5 at a sorption capacity with respect to hexane of 0.86 g/g. The modification temperature was optimized in the temperature range of 110–200 °C. The optimal approach it to dry samples at 160 °C to constant weight. At a temperature of 200 °C, sintering of the material was observed. The analysis of HSL modifiers was carried out in terms of the price/sorption properties ratio. The following were considered as HSL: Silor, HSL-11BSP, HSL 136-157M, PROFILUX, Tiprom K, Tiprom U. The optimal modifier Tiprom K was selected. The physicochemical properties of the modified sorbent obtained at a ratio of 1:5 (by weight) and dried at 160 °C were experimentally determined. The sorption properties were studied on the water surface with respect to various oil products: fuel oil, kerosene, AI-92 gasoline, nefras, oil sludge, and n-hexane. The smallest sorption capacity was obtained with respect to n-hexane, amounting to 0.86 g/g. During the experiment, it was found that half of the sorption capacity was filled with oil in the first minutes of contact. Complete sorption time was 30–40 min for relatively light hydrocarbons (n-hexane, AI-92 gasoline, kerosene, nefras), 40–60 min for oil sludge, and more than 60 min for fuel oil. Experiments established that the sorption process does not depend on the matrix (salinity) of water. A visual assessment of the color intensity of the residual spot of oil sludge allowed a conclusion to be made about a significant content of oil products in the case of sorption of oil sludge by quartz sand based on the residual yellow layer of oil sludge. In the case of sorption of oil sludge by calcined and modified sorbents, the residual oil products were insignificant. A comparative analysis of data on the effectiveness of the developed sorbent and currently available analogues based on sludge and slag is presented.Conclusions. The next physicochemical properties of the sorbent modified with HSL Tiprom K were determined: bulk density was 0.621 g/mL, ash content was 97.1%, total pore volume by water was less than 0.05 mL/g, attrition was 8.8%, humidity was less than 0.5%; sorption capacity, in g/g: for n-hexane, 0.86; for AI-92 gas
{"title":"Environmentally safe sorbent from ash-and-slag waste of heat power engineering","authors":"S. A. Bushumov, T. G. Korotkova","doi":"10.32362/2410-6593-2023-18-5-446-460","DOIUrl":"https://doi.org/10.32362/2410-6593-2023-18-5-446-460","url":null,"abstract":"Objectives. To determine the physical and chemical properties (bulk density, ash content, total pore volume, abrasion, humidity, sorption capacity) of sorbent based on ash-and-slag waste from heat power engineering, calcined and modified with a Tiprom K organosilicon water repellent.Methods. The physicochemical properties of the modified sorbent were determined using an experimental method according to the methods of regulatory documents on equipment verified and certified in the prescribed manner.Results. Ash and slag taken from the ash dump of the Novocherkasskaya GRES power station were dried, then calcined at a temperature of 600 °C for 30 min and modified with a Silor hydrophobizing silicon-containing liquid (HSL). The modifier/ash ratios (by weight) were 1:20, 1:10, 1:5, 1:3, and 1:2. The optimal ratio was 1:5 at a sorption capacity with respect to hexane of 0.86 g/g. The modification temperature was optimized in the temperature range of 110–200 °C. The optimal approach it to dry samples at 160 °C to constant weight. At a temperature of 200 °C, sintering of the material was observed. The analysis of HSL modifiers was carried out in terms of the price/sorption properties ratio. The following were considered as HSL: Silor, HSL-11BSP, HSL 136-157M, PROFILUX, Tiprom K, Tiprom U. The optimal modifier Tiprom K was selected. The physicochemical properties of the modified sorbent obtained at a ratio of 1:5 (by weight) and dried at 160 °C were experimentally determined. The sorption properties were studied on the water surface with respect to various oil products: fuel oil, kerosene, AI-92 gasoline, nefras, oil sludge, and n-hexane. The smallest sorption capacity was obtained with respect to n-hexane, amounting to 0.86 g/g. During the experiment, it was found that half of the sorption capacity was filled with oil in the first minutes of contact. Complete sorption time was 30–40 min for relatively light hydrocarbons (n-hexane, AI-92 gasoline, kerosene, nefras), 40–60 min for oil sludge, and more than 60 min for fuel oil. Experiments established that the sorption process does not depend on the matrix (salinity) of water. A visual assessment of the color intensity of the residual spot of oil sludge allowed a conclusion to be made about a significant content of oil products in the case of sorption of oil sludge by quartz sand based on the residual yellow layer of oil sludge. In the case of sorption of oil sludge by calcined and modified sorbents, the residual oil products were insignificant. A comparative analysis of data on the effectiveness of the developed sorbent and currently available analogues based on sludge and slag is presented.Conclusions. The next physicochemical properties of the sorbent modified with HSL Tiprom K were determined: bulk density was 0.621 g/mL, ash content was 97.1%, total pore volume by water was less than 0.05 mL/g, attrition was 8.8%, humidity was less than 0.5%; sorption capacity, in g/g: for n-hexane, 0.86; for AI-92 gas","PeriodicalId":12215,"journal":{"name":"Fine Chemical Technologies","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139230397","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-27DOI: 10.32362/2410-6593-2023-18-5-461-470
M. Lebedeva, A. Ragutkin, I. M. Sidorov, N. A. Yashtulov
Objectives. To investigate the possibility of preventing hydrogen absorption into the functional structural materials of hydrogen-generating membrane electrode assemblies based on porous nickel, carbon black, and reduced graphene oxide with platinum–nickel and palladium–nickel nanoparticles.Methods. The hydrogen absorption into materials of membrane electrode assemblies of alkaline electrolyzers was evaluated using an electrolyzer with variable temperature, reagent feed rate, and gas content.Results. The study established the need to use reduced graphene oxide, in order to reduce hydrogen absorption and degradation of hydrogen-generating membrane electrode assemblies.Conclusions. The service life test results and performance of the designed variants of prototypes of membrane electrode assemblies with nanostructured electrodes based on reduced graphene oxide, preventing hydrogen absorption into functional materials and their degradation, demonstrated the creation of hydrogen generators with high energy efficiency shows potential.
{"title":"Reduction of hydrogen absorption into materials of membrane electrode assemblies in hydrogen generators","authors":"M. Lebedeva, A. Ragutkin, I. M. Sidorov, N. A. Yashtulov","doi":"10.32362/2410-6593-2023-18-5-461-470","DOIUrl":"https://doi.org/10.32362/2410-6593-2023-18-5-461-470","url":null,"abstract":"Objectives. To investigate the possibility of preventing hydrogen absorption into the functional structural materials of hydrogen-generating membrane electrode assemblies based on porous nickel, carbon black, and reduced graphene oxide with platinum–nickel and palladium–nickel nanoparticles.Methods. The hydrogen absorption into materials of membrane electrode assemblies of alkaline electrolyzers was evaluated using an electrolyzer with variable temperature, reagent feed rate, and gas content.Results. The study established the need to use reduced graphene oxide, in order to reduce hydrogen absorption and degradation of hydrogen-generating membrane electrode assemblies.Conclusions. The service life test results and performance of the designed variants of prototypes of membrane electrode assemblies with nanostructured electrodes based on reduced graphene oxide, preventing hydrogen absorption into functional materials and their degradation, demonstrated the creation of hydrogen generators with high energy efficiency shows potential.","PeriodicalId":12215,"journal":{"name":"Fine Chemical Technologies","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139229669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-26DOI: 10.32362/2410-6593-2023-18-5-426-445
E. Don, G. O. Stepanov, S. Tarasov
Objectives. Changes to the properties of water caused by factors such as pressure or temperature, can only be explained by its structural changes. Scientists study changes to the properties of water due to various physical stimuli only without the addition of any substances. Examples of stimuli are acoustic exposure, thermal exposure, pressure variation, shaking, intensive vibration treatment followed by dilutions, vortexing, bubble generation, inter alia.The aim of the present review article is to summarize the available data on how the above processes affect the physicochemical and biological properties of water and aqueous solutions.Results. It has been shown that heating makes water less compressible and decreases air solubility in water, while cooling enhances its viscosity. Acoustic exposure makes the structure of water become coarse-grained, followed by an increase the number of large clusters, pH and temperature inside a cavitation bubble. High pressure enhances the viscosity, self-diffusion, and compressibility of water. For bubble processed water, there are changes in the spin-spin and spin-lattice relaxation times. Reactive oxygen species are formed, as well as increased solubility of gases in liquids and reduced friction. Vortex process technology causes an increase of electrical conductivity of water and reduced viscosity. Intensive vibration treatment and dilution processes result in changes in electrical conductivity of water, dissolved gas concentration, ultrasonic wave velocity, рН, surface tension, dielectric constant, and spectral response. There is also data to support the biological effects of different types of physical treatment of solutions.Conclusions. This review shows that physical treatment of water can induce changes both in physicochemical and biological properties of water and aqueous solutions.
{"title":"The effects of physical treatment on physicochemical and biological properties of water and aqueous solutions","authors":"E. Don, G. O. Stepanov, S. Tarasov","doi":"10.32362/2410-6593-2023-18-5-426-445","DOIUrl":"https://doi.org/10.32362/2410-6593-2023-18-5-426-445","url":null,"abstract":"Objectives. Changes to the properties of water caused by factors such as pressure or temperature, can only be explained by its structural changes. Scientists study changes to the properties of water due to various physical stimuli only without the addition of any substances. Examples of stimuli are acoustic exposure, thermal exposure, pressure variation, shaking, intensive vibration treatment followed by dilutions, vortexing, bubble generation, inter alia.The aim of the present review article is to summarize the available data on how the above processes affect the physicochemical and biological properties of water and aqueous solutions.Results. It has been shown that heating makes water less compressible and decreases air solubility in water, while cooling enhances its viscosity. Acoustic exposure makes the structure of water become coarse-grained, followed by an increase the number of large clusters, pH and temperature inside a cavitation bubble. High pressure enhances the viscosity, self-diffusion, and compressibility of water. For bubble processed water, there are changes in the spin-spin and spin-lattice relaxation times. Reactive oxygen species are formed, as well as increased solubility of gases in liquids and reduced friction. Vortex process technology causes an increase of electrical conductivity of water and reduced viscosity. Intensive vibration treatment and dilution processes result in changes in electrical conductivity of water, dissolved gas concentration, ultrasonic wave velocity, рН, surface tension, dielectric constant, and spectral response. There is also data to support the biological effects of different types of physical treatment of solutions.Conclusions. This review shows that physical treatment of water can induce changes both in physicochemical and biological properties of water and aqueous solutions.","PeriodicalId":12215,"journal":{"name":"Fine Chemical Technologies","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139235676","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-26DOI: 10.32362/2410-6593-2023-18-5-415-425
I. Gaganov, E. V. Rytova, A. Frolkova
Objectives. To study the possibility of hydroxyacetone–phenol binary mixture (a constituent of a mixture of phenol production by the cumene method) separation in flowsheets based on the use of distillation special methods. This is the addition of separating agents to increase the relative volatility of the components of the original mixture, and the variation of pressure in the columns.Methods. A computational simulation in Aspen Plus® was used as the research method. Mathematical modeling of the vapor–liquid equilibrium was carried out using a local compositions model Non-Random Two Liquid. The viability of the latter was confirmed by comparing experimental and calculated on phase equilibrium data, and azeotropic data. The average relative error does not exceed 3%.Results. The dependence of the composition and boiling point of the hydroxyacetone–phenol azeotrope on pressure was determined in a computational experiment (as the pressure increases, the azeotrope is enriched with phenol). The possibility of using a complex of columns operating under different pressures to separate the mixture was shown (the shift of the azeotrope is about 9%). The change in the relative volatility of components of the original mixture in the presence of a high(diethylene glycol) and a low-boiling (acetone) separating agent was investigated. Both solvents are selective agents used in extractive and re-extractive distillation processes. Three technological separation flowsheets containing two distillation columns were proposed.Conclusions. The study established the operation parameters of the columns (number of theoretical stages, feed stages of the original mixture and separating agent, and reflux ratio) and energy consumption (total heat supplied to the columns boiler) of three separation flowsheets ensuring the production of products of a given quality (not less than 0.99 mol fractions). The flowsheet with diethylene glycol is characterized by the lowest energy consumption. It is recommended that complexes of extractive and re-extractive distillation be further optimized. This enables the second product of cumulus production—acetone—to be involved in the technological cycle.
{"title":"Flowsheets for hydroxyacetone–phenol binary mixture separation: The use of special distillation methods","authors":"I. Gaganov, E. V. Rytova, A. Frolkova","doi":"10.32362/2410-6593-2023-18-5-415-425","DOIUrl":"https://doi.org/10.32362/2410-6593-2023-18-5-415-425","url":null,"abstract":"Objectives. To study the possibility of hydroxyacetone–phenol binary mixture (a constituent of a mixture of phenol production by the cumene method) separation in flowsheets based on the use of distillation special methods. This is the addition of separating agents to increase the relative volatility of the components of the original mixture, and the variation of pressure in the columns.Methods. A computational simulation in Aspen Plus® was used as the research method. Mathematical modeling of the vapor–liquid equilibrium was carried out using a local compositions model Non-Random Two Liquid. The viability of the latter was confirmed by comparing experimental and calculated on phase equilibrium data, and azeotropic data. The average relative error does not exceed 3%.Results. The dependence of the composition and boiling point of the hydroxyacetone–phenol azeotrope on pressure was determined in a computational experiment (as the pressure increases, the azeotrope is enriched with phenol). The possibility of using a complex of columns operating under different pressures to separate the mixture was shown (the shift of the azeotrope is about 9%). The change in the relative volatility of components of the original mixture in the presence of a high(diethylene glycol) and a low-boiling (acetone) separating agent was investigated. Both solvents are selective agents used in extractive and re-extractive distillation processes. Three technological separation flowsheets containing two distillation columns were proposed.Conclusions. The study established the operation parameters of the columns (number of theoretical stages, feed stages of the original mixture and separating agent, and reflux ratio) and energy consumption (total heat supplied to the columns boiler) of three separation flowsheets ensuring the production of products of a given quality (not less than 0.99 mol fractions). The flowsheet with diethylene glycol is characterized by the lowest energy consumption. It is recommended that complexes of extractive and re-extractive distillation be further optimized. This enables the second product of cumulus production—acetone—to be involved in the technological cycle.","PeriodicalId":12215,"journal":{"name":"Fine Chemical Technologies","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139235720","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-02DOI: 10.32362/2410-6593-2023-18-3-230-242
Vladimir M. Kochetkov, I. Gaganov, V. Kochetkov, Pavel A. Nyunkov
Objectives. To conduct a comparative analysis of the features of a fermentation unit design for obtaining bioprotein from natural gas and determine the main technical and structural solutions used in the development of fermentation apparatus, which vary according to the method of organizing hydraulic and mass transfer processes.Results. An analysis of publications devoted to the problem of developing technological equipment for conducting the process of obtaining a bioprotein from natural gas is presented. Using the comparative analysis, the key features of bioreactors and their internal elements are indicated according to the method of organizing the hydrodynamic regime. The main approaches to the technological development of fermentation units for obtaining bioprotein from natural gas are described and technical solutions used in the implementation of these structures are identified.Conclusions. Fermenter designs for the cultivation of methane-oxidizing microorganisms vary according to the main approaches for implementing the hydraulic regime inside the apparatus. While one class of fermentation systems is based on the principle of volumetric mixing in the working space of the apparatus, with the possibility of including external circulation circuits, additional tanks, and auxiliary bioreactors in the system, the other main class relies on the principle of flow (displacement) in the tube space with subsequent release of the gas phase from the circulating culture liquid.
{"title":"Technology and implementation of fermentative units for bioprotein production from natural gas","authors":"Vladimir M. Kochetkov, I. Gaganov, V. Kochetkov, Pavel A. Nyunkov","doi":"10.32362/2410-6593-2023-18-3-230-242","DOIUrl":"https://doi.org/10.32362/2410-6593-2023-18-3-230-242","url":null,"abstract":"Objectives. To conduct a comparative analysis of the features of a fermentation unit design for obtaining bioprotein from natural gas and determine the main technical and structural solutions used in the development of fermentation apparatus, which vary according to the method of organizing hydraulic and mass transfer processes.Results. An analysis of publications devoted to the problem of developing technological equipment for conducting the process of obtaining a bioprotein from natural gas is presented. Using the comparative analysis, the key features of bioreactors and their internal elements are indicated according to the method of organizing the hydrodynamic regime. The main approaches to the technological development of fermentation units for obtaining bioprotein from natural gas are described and technical solutions used in the implementation of these structures are identified.Conclusions. Fermenter designs for the cultivation of methane-oxidizing microorganisms vary according to the main approaches for implementing the hydraulic regime inside the apparatus. While one class of fermentation systems is based on the principle of volumetric mixing in the working space of the apparatus, with the possibility of including external circulation circuits, additional tanks, and auxiliary bioreactors in the system, the other main class relies on the principle of flow (displacement) in the tube space with subsequent release of the gas phase from the circulating culture liquid.","PeriodicalId":12215,"journal":{"name":"Fine Chemical Technologies","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86709959","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-02DOI: 10.32362/2410-6593-2023-18-3-187-218
N. A. Kostikova, E. Glukhan, P. V. Kazakov, M. Antonova, D. Klimov
Objectives. To develop a methodology for the quantitative assessment of new technologies in accordance with the principles of best available technologies (BAT). To evaluate the developed technologies of low-tonnage chemical production of tetramethylthiuram disulfide, N-cyclohexyl-2- benzothiazolylsulfenamide, diisopropyl xanthohen disulfide, and N-phenyl-2-naphthylamine for compliance with BAT principles and compare with alternative (implemented, known) technologies in terms of environmental impact.Methods. A methodology for the quantitative assessment of new technologies for the production of organic substances in accordance with BAT principles was used.Results. The developed methodology for the quantitative assessment of new technologies in accordance with BAT principles based on the calculation of comprehensive comparison indicators with alternative technologies for technological and environmental indicators allowed us to determine the level of implemented technologies for the production of tetramethylthiuram disulfide, N-cyclohexyl-2-benzothiazolylsulfenamide, diisopropyl xanthohen disulfide, and N-phenyl-2- naphthylamine to minimize the impact on the environmental, including through the development of special technological solutions for resource conservation and waste reduction, and to conduct a quantitative assessment of the achieved environmental outcome. It is established that the considered new technologies of low-tonnage chemical production comply with BAT principles and are more environmentally advanced compared to alternative ones previously implemented in the USSR.Conclusions. For the first time, a methodology for quantifying new technologies in accordance with BAT principles is proposed. The possibility of its use at the stage of making basic technological decisions on the implemented production method in order to ensure compliance with legislative requirements for technologies in the field of environmental safety to achieve environmental protection goals is shown on the example of low-tonnage technologies for the production of tetramethylthiuram disulfide, N-cyclohexyl-2-benzothiazolylsulfenamide, diisopropyl xanthohen disulfide, and N-phenyl-2-naphthylamine created in GosNIIOKhT.
{"title":"Assessment of resource-saving technologies in low-tonnage chemical industries for compliance with best available technologies principles","authors":"N. A. Kostikova, E. Glukhan, P. V. Kazakov, M. Antonova, D. Klimov","doi":"10.32362/2410-6593-2023-18-3-187-218","DOIUrl":"https://doi.org/10.32362/2410-6593-2023-18-3-187-218","url":null,"abstract":"Objectives. To develop a methodology for the quantitative assessment of new technologies in accordance with the principles of best available technologies (BAT). To evaluate the developed technologies of low-tonnage chemical production of tetramethylthiuram disulfide, N-cyclohexyl-2- benzothiazolylsulfenamide, diisopropyl xanthohen disulfide, and N-phenyl-2-naphthylamine for compliance with BAT principles and compare with alternative (implemented, known) technologies in terms of environmental impact.Methods. A methodology for the quantitative assessment of new technologies for the production of organic substances in accordance with BAT principles was used.Results. The developed methodology for the quantitative assessment of new technologies in accordance with BAT principles based on the calculation of comprehensive comparison indicators with alternative technologies for technological and environmental indicators allowed us to determine the level of implemented technologies for the production of tetramethylthiuram disulfide, N-cyclohexyl-2-benzothiazolylsulfenamide, diisopropyl xanthohen disulfide, and N-phenyl-2- naphthylamine to minimize the impact on the environmental, including through the development of special technological solutions for resource conservation and waste reduction, and to conduct a quantitative assessment of the achieved environmental outcome. It is established that the considered new technologies of low-tonnage chemical production comply with BAT principles and are more environmentally advanced compared to alternative ones previously implemented in the USSR.Conclusions. For the first time, a methodology for quantifying new technologies in accordance with BAT principles is proposed. The possibility of its use at the stage of making basic technological decisions on the implemented production method in order to ensure compliance with legislative requirements for technologies in the field of environmental safety to achieve environmental protection goals is shown on the example of low-tonnage technologies for the production of tetramethylthiuram disulfide, N-cyclohexyl-2-benzothiazolylsulfenamide, diisopropyl xanthohen disulfide, and N-phenyl-2-naphthylamine created in GosNIIOKhT.","PeriodicalId":12215,"journal":{"name":"Fine Chemical Technologies","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81245821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Objectives. The study set out to use mathematical modeling, in particular the method of multifactorial analysis of multicriteria optimization (MAMO), in the development of a pharmaceutical product.Methods. After carrying out experimental tests based on the proposed algorithmic sequence, the obtained data were interpreted using MAMO.Results. The possibility of using MAMO to solve the applied problem of purifying oligohexamethyleneguanidine hydrosuccinate (OHMG-HS), considered as a pharmaceutical precursor for the creation of medicines, was demonstrated.Conclusions. The expediency of using the proposed algorithm as a tool for pharmaceutical development is substantiated by identifying dependencies of the influence of purification conditions on the final content of admixtures in the target product.
Pub Date : 2023-08-02DOI: 10.32362/2410-6593-2023-18-3-219-229
T. Vedekhina, M. Chudinov, A. Lukin
Objectives. To develop the procedures for synthesis of hybrid molecules with potential anti-tubercular activity containing heterocyclic cores of 4-nitroimidazole and 1,3,4-thiadiazole within the framework of a double-drug strategy and predict bioactivity of target structures and drug-likeness physicochemical parameters.Methods. Target compounds were prepared by classical organic synthesis methods. The structure of the obtained compounds was characterized by melting points, 1H and 13C nuclear magnetic resonance spectroscopy, and high-resolution mass spectrometry. The calculation of the physicochemical parameters of the target compounds and prediction of their biological activity were carried out using publicly available software for cheminformatics and molecular modeling.Results. Acylation of propargylamine with (2-methyl-4-nitro-1H-imidazol-1-yl)acetic and (4-nitro-1H-imidazol-1-yl)acetic acids provided the corresponding amides, which were cyclized with seven different benzylamines in the presence of zinc triflate. In this way, seven new compounds were obtained at 20–30% yields. Ten arylamines were acylated with chloroacetyl chloride and the resulting chloroacetamides were converted into corresponding thio-oxahydrazides by the Willgerodt–Kindler reaction. Following acylation by (4-nitro-1H-imidazol-1-yl)acetic acid, these compounds were converted into the target hybrid imidazolyl-thiadiazoles at 29–54% yields.Conclusions. Two series of new heterocyclic compounds with a hybrid structure including a privileged 4-nitroimidazole moiety linked to the second heterocycle, imidazole, or thiadiazole, were obtained. The synthesis and characterization of compounds by physicochemical methods was aimed at searching for anti-tuberculosis activity. The bioactivity potential of target compounds was demonstrated by preliminary calculations performed using public prognostic programs.
{"title":"Design and synthesis of 4-nitroimidazole derivatives with potential antitubercular activity","authors":"T. Vedekhina, M. Chudinov, A. Lukin","doi":"10.32362/2410-6593-2023-18-3-219-229","DOIUrl":"https://doi.org/10.32362/2410-6593-2023-18-3-219-229","url":null,"abstract":"Objectives. To develop the procedures for synthesis of hybrid molecules with potential anti-tubercular activity containing heterocyclic cores of 4-nitroimidazole and 1,3,4-thiadiazole within the framework of a double-drug strategy and predict bioactivity of target structures and drug-likeness physicochemical parameters.Methods. Target compounds were prepared by classical organic synthesis methods. The structure of the obtained compounds was characterized by melting points, 1H and 13C nuclear magnetic resonance spectroscopy, and high-resolution mass spectrometry. The calculation of the physicochemical parameters of the target compounds and prediction of their biological activity were carried out using publicly available software for cheminformatics and molecular modeling.Results. Acylation of propargylamine with (2-methyl-4-nitro-1H-imidazol-1-yl)acetic and (4-nitro-1H-imidazol-1-yl)acetic acids provided the corresponding amides, which were cyclized with seven different benzylamines in the presence of zinc triflate. In this way, seven new compounds were obtained at 20–30% yields. Ten arylamines were acylated with chloroacetyl chloride and the resulting chloroacetamides were converted into corresponding thio-oxahydrazides by the Willgerodt–Kindler reaction. Following acylation by (4-nitro-1H-imidazol-1-yl)acetic acid, these compounds were converted into the target hybrid imidazolyl-thiadiazoles at 29–54% yields.Conclusions. Two series of new heterocyclic compounds with a hybrid structure including a privileged 4-nitroimidazole moiety linked to the second heterocycle, imidazole, or thiadiazole, were obtained. The synthesis and characterization of compounds by physicochemical methods was aimed at searching for anti-tuberculosis activity. The bioactivity potential of target compounds was demonstrated by preliminary calculations performed using public prognostic programs.","PeriodicalId":12215,"journal":{"name":"Fine Chemical Technologies","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88983772","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-02DOI: 10.32362/2410-6593-2023-18-3-254-264
Eugenia A. Lapina, S. Zverev, Sergey V. Andreev, K. A. Sakharov
Objectives. To develop a method for the determination of hypochlorite, chloride, chlorite, chlorate, and perchlorate ions in solution; to determine the limits of detection and quantitation for ClO−, Cl−, ClO2−, ClO3−, and ClO4− ions; to evaluate the applicability of the developed method and its suitability for disinfectant analysis.Methods. Ionic chromatography using a conductometric detection system in isocratic elution mode.Results. The method developed for chromatographic determination of chlorine-containing ions can be used to quantify the content of hypochlorite, chloride, chlorite, chlorate, and perchlorate ions. In isocratic elution mode at 7.5 mM NaOH and a flow rate of 0.4 mL/min, the content of chlorine-containing ions can be determined with high sensitivity. The presented method does not require the use of expensive equipment for the ultrasensitive analysis of the studied compounds.Conclusions. A novel method for the simultaneous determination of hypochlorite, chloride, chlorite, chlorate, and perchlorate ions in case of their combined presence is proposed. The technique can be used to carry out routine control of the content of these disinfectant components during use, increasing their effectiveness at the same time as managing associated toxicological risks.
目标。建立溶液中次氯酸盐、氯化物、亚氯酸盐、氯酸盐和高氯酸盐离子的测定方法;确定ClO−、Cl−、ClO2−、ClO3−和ClO4−离子的检出限和定量限;评价该方法的适用性及其在消毒剂分析中的适用性。离子色谱用电导检测系统在等压洗脱模式下。所建立的含氯离子色谱测定方法可定量测定次氯酸盐、氯化物、亚氯酸盐、氯酸盐和高氯酸盐离子的含量。在7.5 mM NaOH和0.4 mL/min流速等容洗脱模式下，可以高灵敏度地测定含氯离子的含量。本方法不需要使用昂贵的仪器对所研究的化合物进行超灵敏分析。提出了一种同时测定次氯酸盐、氯化物、亚氯酸盐、氯酸盐和高氯酸盐离子的新方法。该技术可用于在使用过程中对这些消毒剂成分的含量进行常规控制，提高其有效性，同时管理相关的毒理学风险。
{"title":"Determination of chlorine-containing compounds in disinfectants using ion-exchange chromatography","authors":"Eugenia A. Lapina, S. Zverev, Sergey V. Andreev, K. A. Sakharov","doi":"10.32362/2410-6593-2023-18-3-254-264","DOIUrl":"https://doi.org/10.32362/2410-6593-2023-18-3-254-264","url":null,"abstract":"Objectives. To develop a method for the determination of hypochlorite, chloride, chlorite, chlorate, and perchlorate ions in solution; to determine the limits of detection and quantitation for ClO−, Cl−, ClO2−, ClO3−, and ClO4− ions; to evaluate the applicability of the developed method and its suitability for disinfectant analysis.Methods. Ionic chromatography using a conductometric detection system in isocratic elution mode.Results. The method developed for chromatographic determination of chlorine-containing ions can be used to quantify the content of hypochlorite, chloride, chlorite, chlorate, and perchlorate ions. In isocratic elution mode at 7.5 mM NaOH and a flow rate of 0.4 mL/min, the content of chlorine-containing ions can be determined with high sensitivity. The presented method does not require the use of expensive equipment for the ultrasensitive analysis of the studied compounds.Conclusions. A novel method for the simultaneous determination of hypochlorite, chloride, chlorite, chlorate, and perchlorate ions in case of their combined presence is proposed. The technique can be used to carry out routine control of the content of these disinfectant components during use, increasing their effectiveness at the same time as managing associated toxicological risks.","PeriodicalId":12215,"journal":{"name":"Fine Chemical Technologies","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83397976","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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