Pub Date : 2020-05-31DOI: 10.37952/ROI-JBC-01/20-62-5-51
T. Kuryakova, Gas Named after I.M. Gubkin, Natalia G. Beregovaya
Natural gas contains a large amount of moisture, which causes a lot of problems in its transportation and processing. In order to extract this moisture, natural gas gets subjected to the dewatering process, thereby reducing the moisture content and preventing further formation of hydrates. This is achieved by cleaning the gas from hydrogen sulfide and mercaptans and cooling in heat exchangers with the participation of a solution of monoethylene glycol. Together with gas, impurities come in the form of hydrocarbons, brine water, mechanical impurities, corrosion inhibitors, various SASs, resinous substances, etc. As a result of deposition of unwanted impurities on the internal surfaces of devices, the efficiency of mass exchange and heat exchange processes is reduced, equipment wear is increased, so is the laborious process of cleaning equipment during planned repairs, the temperature of the glycol block is disrupted and, as a result, the reagent consumption increases in order to maintain the necessary dewatering temperature of natural gas, and the waste of the glycol from the regeneration apparatus increases. The object of the study was the regeneration block of the saturated solution of monoethylene glycol. During the planned repairs of the plant, there was revealed significant contamination of the devices and heat exchange equipment of the glycol regeneration unit with a large number of unwanted impurities and sediments, as well as significant corrosion of pipe beams of heat exchangers and internal cavity of devices. We found that the most effective ways to prevent sediment formation in the monoethylene glycol regeneration unit are to better control the level of amine in the 374 B09 devices, to control the consumption of the amount of monoethylene glycol injected into heat exchangers, and to reduce the amount of impurities in the circulating solution of monoethylene glycol. Also, to reduce sediments in the heat exchange apparatus of the gas dewatering section, we recommend increasing the separation rate by installing jack elements in the 374 B09 separator and installing an additional filter in accordance with the proposed scheme, with a cartridge of polyphenylsulfide or fiberglass.
{"title":"Study on the nature of impurities in the circulating glycol solution at the installation of gas purification from acidic components","authors":"T. Kuryakova, Gas Named after I.M. Gubkin, Natalia G. Beregovaya","doi":"10.37952/ROI-JBC-01/20-62-5-51","DOIUrl":"https://doi.org/10.37952/ROI-JBC-01/20-62-5-51","url":null,"abstract":"Natural gas contains a large amount of moisture, which causes a lot of problems in its transportation and processing. In order to extract this moisture, natural gas gets subjected to the dewatering process, thereby reducing the moisture content and preventing further formation of hydrates. This is achieved by cleaning the gas from hydrogen sulfide and mercaptans and cooling in heat exchangers with the participation of a solution of monoethylene glycol. Together with gas, impurities come in the form of hydrocarbons, brine water, mechanical impurities, corrosion inhibitors, various SASs, resinous substances, etc. As a result of deposition of unwanted impurities on the internal surfaces of devices, the efficiency of mass exchange and heat exchange processes is reduced, equipment wear is increased, so is the laborious process of cleaning equipment during planned repairs, the temperature of the glycol block is disrupted and, as a result, the reagent consumption increases in order to maintain the necessary dewatering temperature of natural gas, and the waste of the glycol from the regeneration apparatus increases. The object of the study was the regeneration block of the saturated solution of monoethylene glycol. During the planned repairs of the plant, there was revealed significant contamination of the devices and heat exchange equipment of the glycol regeneration unit with a large number of unwanted impurities and sediments, as well as significant corrosion of pipe beams of heat exchangers and internal cavity of devices. We found that the most effective ways to prevent sediment formation in the monoethylene glycol regeneration unit are to better control the level of amine in the 374 B09 devices, to control the consumption of the amount of monoethylene glycol injected into heat exchangers, and to reduce the amount of impurities in the circulating solution of monoethylene glycol. Also, to reduce sediments in the heat exchange apparatus of the gas dewatering section, we recommend increasing the separation rate by installing jack elements in the 374 B09 separator and installing an additional filter in accordance with the proposed scheme, with a cartridge of polyphenylsulfide or fiberglass.","PeriodicalId":9405,"journal":{"name":"Butlerov Communications","volume":"31 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85025124","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 : 2020-05-31DOI: 10.37952/ROI-JBC-01/20-62-5-78
Andrey M. Kontorov, Rus Injection, A. Glushchenko
A review is given on the class of organosilicon compounds – polysilazanes. The review includes the history of the discovery of silazanes, the main chemical methods for producing silazanes, the main reactions taking place with the participation of silazanes, and the scope of application of silazanes. The review shows the composition of silazanes. The review consists of 40 literature sources. The synthesis of polyorganosilazanes was first described in 1964 by Kruger and Rohov. In the interaction of ammonia with chlorosilanes (ammonolysis), trimeric or tetrameric cyclosilazanes were formed at the beginning and in the subsequent reaction at high temperatures with a catalyst to obtain polymers with a higher molecular weight. Ammonolysis of chlorosilanes is still the most important synthetic route to polysilazanes. The industrial production of chlorosilanes using the Muller-Roch process, first reported in 1940, served as the cornerstone for the development of silazane chemistry. In the 1960s, the first attempts to turn organosilicon polymers into quasi-ceramic materials were described. At this time, suitable (“pre-ceramic”) polymers are heated to 1000 °C. or higher. It was shown that the elimination of organic groups and hydrogen leads to a rearrangement of the molecular network with the formation of amorphous inorganic materials, which show unique chemical and physical properties. Using polymer-derived ceramics, new applications can be discovered, especially in the field of high-strength materials.
{"title":"Polyorganosilazanes: production, properties, application","authors":"Andrey M. Kontorov, Rus Injection, A. Glushchenko","doi":"10.37952/ROI-JBC-01/20-62-5-78","DOIUrl":"https://doi.org/10.37952/ROI-JBC-01/20-62-5-78","url":null,"abstract":"A review is given on the class of organosilicon compounds – polysilazanes. The review includes the history of the discovery of silazanes, the main chemical methods for producing silazanes, the main reactions taking place with the participation of silazanes, and the scope of application of silazanes. The review shows the composition of silazanes. The review consists of 40 literature sources. The synthesis of polyorganosilazanes was first described in 1964 by Kruger and Rohov. In the interaction of ammonia with chlorosilanes (ammonolysis), trimeric or tetrameric cyclosilazanes were formed at the beginning and in the subsequent reaction at high temperatures with a catalyst to obtain polymers with a higher molecular weight. Ammonolysis of chlorosilanes is still the most important synthetic route to polysilazanes. The industrial production of chlorosilanes using the Muller-Roch process, first reported in 1940, served as the cornerstone for the development of silazane chemistry. In the 1960s, the first attempts to turn organosilicon polymers into quasi-ceramic materials were described. At this time, suitable (“pre-ceramic”) polymers are heated to 1000 °C. or higher. It was shown that the elimination of organic groups and hydrogen leads to a rearrangement of the molecular network with the formation of amorphous inorganic materials, which show unique chemical and physical properties. Using polymer-derived ceramics, new applications can be discovered, especially in the field of high-strength materials.","PeriodicalId":9405,"journal":{"name":"Butlerov Communications","volume":"80 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85536993","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 : 2020-05-31DOI: 10.37952/ROI-JBC-01/20-62-5-142
A. A. Kaziev, A. S. Akzhigitov, S. Sagyndykova, Azamat N. Nurlybekov, Gas Named after Safi Utebaev
Hydrocarbon-oxidizing microorganisms are widespread in natural ecosystems, since the ability to oxidize hydrocarbons is associated with the presence of enzymes of the oxidase group, with microorganisms using oil and oil products as the sole source of carbon and energy in the microbiological decomposition of hydrocarbons. The decomposition of oil and oil products in the soil under natural conditions is a biogeochemical process in which the functional activity of a complex of soil microorganisms that ensure the complete mineralization of oil and oil products to carbon dioxide and water is of crucial importance. The search for effective indigenous hydrocarbon-oxidizing microorganisms, the creation on their basis of a full-fledged specialized consortium of microorganisms and their introduction into the initial, cleaned environment is one of the promising methods of purification with oil pollution in the oil-producing regions of Kazakhstan. Among the new biological methods for cleaning soil from oil pollution, the most promising are the use of a consortium based on immobilized microorganisms. A correctly selected carrier capable of sorption of petroleum hydrocarbons preserves and maintains attached cells in a viable state for a long time and protects them, especially at the initial stage of introduction, from adverse environmental conditions, which increases the efficiency of oil destruction. Hydrocarbon-oxidizing microorganisms have high emulsifying activity and sorption ability for expanded clay, optimal conditions for biomass accumulation are: temperature 28-30 °С, pH = 7 and 9. It is recommended to use a consortium of oil-degrading microorganisms based on the native strains of cultures Bacillus firmus S20, Bacillus subtilis PR28, Micrococcus roseus UD6-4, Micrococcus varians PR69 to clean the soils contaminated with oil and oil products in the Zhanatalap field in the Atyrau region. It should be noted that after 8 months at the Zhanatalap field in the Atyrau region, oil destruction amounted to 94.3% in the variant with the introduction of immobilized microorganisms on zeolite and expanded clay. The results of the research are the basis for further development of technology for the restoration of oil-contaminated soils in arid conditions of Kazakhstan.
{"title":"Field testing of immobilized oil-degrading microorganisms in the Zhanatalap field of Atyrau region","authors":"A. A. Kaziev, A. S. Akzhigitov, S. Sagyndykova, Azamat N. Nurlybekov, Gas Named after Safi Utebaev","doi":"10.37952/ROI-JBC-01/20-62-5-142","DOIUrl":"https://doi.org/10.37952/ROI-JBC-01/20-62-5-142","url":null,"abstract":"Hydrocarbon-oxidizing microorganisms are widespread in natural ecosystems, since the ability to oxidize hydrocarbons is associated with the presence of enzymes of the oxidase group, with microorganisms using oil and oil products as the sole source of carbon and energy in the microbiological decomposition of hydrocarbons. The decomposition of oil and oil products in the soil under natural conditions is a biogeochemical process in which the functional activity of a complex of soil microorganisms that ensure the complete mineralization of oil and oil products to carbon dioxide and water is of crucial importance. The search for effective indigenous hydrocarbon-oxidizing microorganisms, the creation on their basis of a full-fledged specialized consortium of microorganisms and their introduction into the initial, cleaned environment is one of the promising methods of purification with oil pollution in the oil-producing regions of Kazakhstan. Among the new biological methods for cleaning soil from oil pollution, the most promising are the use of a consortium based on immobilized microorganisms. A correctly selected carrier capable of sorption of petroleum hydrocarbons preserves and maintains attached cells in a viable state for a long time and protects them, especially at the initial stage of introduction, from adverse environmental conditions, which increases the efficiency of oil destruction. Hydrocarbon-oxidizing microorganisms have high emulsifying activity and sorption ability for expanded clay, optimal conditions for biomass accumulation are: temperature 28-30 °С, pH = 7 and 9. It is recommended to use a consortium of oil-degrading microorganisms based on the native strains of cultures Bacillus firmus S20, Bacillus subtilis PR28, Micrococcus roseus UD6-4, Micrococcus varians PR69 to clean the soils contaminated with oil and oil products in the Zhanatalap field in the Atyrau region. It should be noted that after 8 months at the Zhanatalap field in the Atyrau region, oil destruction amounted to 94.3% in the variant with the introduction of immobilized microorganisms on zeolite and expanded clay. The results of the research are the basis for further development of technology for the restoration of oil-contaminated soils in arid conditions of Kazakhstan.","PeriodicalId":9405,"journal":{"name":"Butlerov Communications","volume":"154 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86277474","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 : 2020-05-31DOI: 10.37952/ROI-JBC-01/20-62-5-72
Еlena M. Gotlib, Thi Phuong Mai Ha, Nadezhda V. Shilnikova
The development of modern technologies for the use of rice husk (RH) as a raw material for the production of silicon dioxide (DC) is relevant. However, in the process of obtaining DC from RH, as a rule, solutions of acids and alkalis use. This makes it important to search for rational ways to regenerate these liquids and utilize exhaust gas emissions into the atmosphere in order to solve the problems of environmental protection. In the synthesis of DC based on RH, the following wastes are obtained: solid – carbon, liquid – solutions of hydrochloric acid and sodium oxide, exhaust gases. For utilization of the latter, it is effective to use the absorption purification method, based on the absorption by liquid reagents of toxic gases and vapors from their mixtures with air. The resulting sludge can be effectively used as a filler, in the manufacture of pavements (for example, asphalt). The resulting acidic wastewater can be used to neutralize alkaline solutions. After neutralization, in addition to discharging into the environment, these wastes can be used as chemical fertilizers (since they contain sodium chloride). Carbon can be used in the production of effective sorbents used, for example, to eliminate oil spills in environmental emergencies. Silicon dioxide obtained from rice husk is an effective filler of epoxy polymers, increasing their hardness, wear resistance and improving antifriction characteristics. It provides acceleration of the curing process and the formation of more denser cross linked structure of filled materials. The nature of the modifying action of silicon dioxide does not depend on the temperature of burning rice husk, which affects only the magnitude of the effects achieved.
{"title":"Ways to utilize by-products in the production of silica from rice husk","authors":"Еlena M. Gotlib, Thi Phuong Mai Ha, Nadezhda V. Shilnikova","doi":"10.37952/ROI-JBC-01/20-62-5-72","DOIUrl":"https://doi.org/10.37952/ROI-JBC-01/20-62-5-72","url":null,"abstract":"The development of modern technologies for the use of rice husk (RH) as a raw material for the production of silicon dioxide (DC) is relevant. However, in the process of obtaining DC from RH, as a rule, solutions of acids and alkalis use. This makes it important to search for rational ways to regenerate these liquids and utilize exhaust gas emissions into the atmosphere in order to solve the problems of environmental protection. In the synthesis of DC based on RH, the following wastes are obtained: solid – carbon, liquid – solutions of hydrochloric acid and sodium oxide, exhaust gases. For utilization of the latter, it is effective to use the absorption purification method, based on the absorption by liquid reagents of toxic gases and vapors from their mixtures with air. The resulting sludge can be effectively used as a filler, in the manufacture of pavements (for example, asphalt). The resulting acidic wastewater can be used to neutralize alkaline solutions. After neutralization, in addition to discharging into the environment, these wastes can be used as chemical fertilizers (since they contain sodium chloride). Carbon can be used in the production of effective sorbents used, for example, to eliminate oil spills in environmental emergencies. Silicon dioxide obtained from rice husk is an effective filler of epoxy polymers, increasing their hardness, wear resistance and improving antifriction characteristics. It provides acceleration of the curing process and the formation of more denser cross linked structure of filled materials. The nature of the modifying action of silicon dioxide does not depend on the temperature of burning rice husk, which affects only the magnitude of the effects achieved.","PeriodicalId":9405,"journal":{"name":"Butlerov Communications","volume":"29 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85040287","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 : 2020-05-31DOI: 10.37952/ROI-JBC-01/20-62-5-58
R. D. Tangalychev, N. B. Berezin, Z. V. Mezhevich, Sergey V. Buzov, Stanislav R. Temnikov
Extraction of valuable metals from chemical current sources allows not just to solve the problem of their disposal, but also to prevent environmental pollution. This approach is of particular importance in the case of the presence of toxic metals in chemical current sources, such as cadmium. Cadmium is known to have general toxic, mutagenic and teratogenic effects on living organisms. Nickel can cause allergic reactions and have a general toxic effect. According to some reports, nickel has a carcinogenic and mutagenic effect. The aim of the work is to obtain data on the extraction and separation of cadmium and nickel during the disposal of chemical current sources by liquid extraction, depending on the process conditions. The work obtained data on the separation, extraction of cadmium and nickel from Ni–Cd chemical current sources (CСS) using an two-phase aqueous extraction system consisting of polyethylene glycol (PEO-1500), a phase-forming salt of Na2SO4 and water. The extraction behavior of metals and their separation into lower and upper phases using an extractant, potassium iodide, was studied. The maximum recovery of Cd (99.2 ± 1)% and Ni (89.4 ± 1)% is achieved by leaching the batteries with HCl under the following conditions: KI concentration of 3 g/l, dilution coefficient of the CСS solution is 35. The liquid extraction method used in this work has been shown to be effective for the separation of the metals in question and has an advantage in terms of environmental safety. This extraction technique corresponds to the concept of "green chemistry".
{"title":"Extraction and separation of cadmium and nickel from two-phase aqueous systems by the method of liquid extraction, corresponding to the concept of \"green chemistry\"","authors":"R. D. Tangalychev, N. B. Berezin, Z. V. Mezhevich, Sergey V. Buzov, Stanislav R. Temnikov","doi":"10.37952/ROI-JBC-01/20-62-5-58","DOIUrl":"https://doi.org/10.37952/ROI-JBC-01/20-62-5-58","url":null,"abstract":"Extraction of valuable metals from chemical current sources allows not just to solve the problem of their disposal, but also to prevent environmental pollution. This approach is of particular importance in the case of the presence of toxic metals in chemical current sources, such as cadmium. Cadmium is known to have general toxic, mutagenic and teratogenic effects on living organisms. Nickel can cause allergic reactions and have a general toxic effect. According to some reports, nickel has a carcinogenic and mutagenic effect. The aim of the work is to obtain data on the extraction and separation of cadmium and nickel during the disposal of chemical current sources by liquid extraction, depending on the process conditions. The work obtained data on the separation, extraction of cadmium and nickel from Ni–Cd chemical current sources (CСS) using an two-phase aqueous extraction system consisting of polyethylene glycol (PEO-1500), a phase-forming salt of Na2SO4 and water. The extraction behavior of metals and their separation into lower and upper phases using an extractant, potassium iodide, was studied. The maximum recovery of Cd (99.2 ± 1)% and Ni (89.4 ± 1)% is achieved by leaching the batteries with HCl under the following conditions: KI concentration of 3 g/l, dilution coefficient of the CСS solution is 35. The liquid extraction method used in this work has been shown to be effective for the separation of the metals in question and has an advantage in terms of environmental safety. This extraction technique corresponds to the concept of \"green chemistry\".","PeriodicalId":9405,"journal":{"name":"Butlerov Communications","volume":"35 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77209236","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 : 2020-05-31DOI: 10.37952/ROI-JBC-01/20-62-5-43
M. T. Mamedova
New multicomponent catalytic systems synthesized by modifying zeolites (НМOR17 and HZSM-5) and γ-Al2O3 with metals (Co, Ni), zirconium dioxide and subsequent sulfation and tungestation of the obtained samples. It was shown that the introduction of zirconia into the M/MOR (where M = Co, Ni) system allows one to lower the isomerization temperature by 140-160°С, turning the medium-temperature skeletal-isomerisation catalyst M/MOR into a low-temperature M/MOR/ZrO2. It was found that sulfated Co/MOR/ZrO2/SO42- and Co/HZSM-5/ZrO2/SO42- have a higher isomerization activity, which makes it possible to increase the content of isomeric C5-C6 components with high octane numbers in gas gasoline from 43 to 66%. It was found that upon contacting the gas gasoline with the Co/MOR/ZrO2/SO42- or Co/HZSM-5/ZrO2/SO42- catalytic systems, efficient processing of higher molecular weight C7+ alkanes occurs not only into iso-C5 and C6, but also into n-pentane whose content in contact products rises from 19 to 40%. For the first time it was found that at temperatures of 160-200 °C, impurity gaseous C4- alkanes in the gas gasoline are consumed of when contacted with synthesized catalysts, turning into liquid alkanes. It was established that sulfated catalysts have more isomerizing activity in the low-temperature isomerization conversion of gas gasoline than volframated ones. The effect of the concentration of SO42- ions on the activity of the catalysts was studied and it was found that 2 wt.% is satisfactory for the studied catalysts. The temperature dependence of the activity of the most active of the synthesized catalysts in this process – Co/HZSM-5/ZrO2/SO42-, was studied. The results showed that the optimum temperature for the isomerization functioning of the selected catalyst is 180 oC. The change in the activity of the optimal catalyst (Co/HZSM-5/ZrO2/SO42-) depending on the reaction period was also studied. It was established that with the course of the process, the activity of the catalyst increases and reaches a maximum of 30 minutes work. After this, the activity of the catalyst gradually decreases. In this case, the total concentration of iso-C5 and iso-C6 increases by 22.9% and reaches 66.1%, and the conversion of C7+ components of gas gasoline is 69.2%.
{"title":"Low temperature isomerizational transformation of gas gasoline on modified zeolite catalysts","authors":"M. T. Mamedova","doi":"10.37952/ROI-JBC-01/20-62-5-43","DOIUrl":"https://doi.org/10.37952/ROI-JBC-01/20-62-5-43","url":null,"abstract":"New multicomponent catalytic systems synthesized by modifying zeolites (НМOR17 and HZSM-5) and γ-Al2O3 with metals (Co, Ni), zirconium dioxide and subsequent sulfation and tungestation of the obtained samples. It was shown that the introduction of zirconia into the M/MOR (where M = Co, Ni) system allows one to lower the isomerization temperature by 140-160°С, turning the medium-temperature skeletal-isomerisation catalyst M/MOR into a low-temperature M/MOR/ZrO2. It was found that sulfated Co/MOR/ZrO2/SO42- and Co/HZSM-5/ZrO2/SO42- have a higher isomerization activity, which makes it possible to increase the content of isomeric C5-C6 components with high octane numbers in gas gasoline from 43 to 66%. It was found that upon contacting the gas gasoline with the Co/MOR/ZrO2/SO42- or Co/HZSM-5/ZrO2/SO42- catalytic systems, efficient processing of higher molecular weight C7+ alkanes occurs not only into iso-C5 and C6, but also into n-pentane whose content in contact products rises from 19 to 40%. For the first time it was found that at temperatures of 160-200 °C, impurity gaseous C4- alkanes in the gas gasoline are consumed of when contacted with synthesized catalysts, turning into liquid alkanes. It was established that sulfated catalysts have more isomerizing activity in the low-temperature isomerization conversion of gas gasoline than volframated ones. The effect of the concentration of SO42- ions on the activity of the catalysts was studied and it was found that 2 wt.% is satisfactory for the studied catalysts. The temperature dependence of the activity of the most active of the synthesized catalysts in this process – Co/HZSM-5/ZrO2/SO42-, was studied. The results showed that the optimum temperature for the isomerization functioning of the selected catalyst is 180 oC. The change in the activity of the optimal catalyst (Co/HZSM-5/ZrO2/SO42-) depending on the reaction period was also studied. It was established that with the course of the process, the activity of the catalyst increases and reaches a maximum of 30 minutes work. After this, the activity of the catalyst gradually decreases. In this case, the total concentration of iso-C5 and iso-C6 increases by 22.9% and reaches 66.1%, and the conversion of C7+ components of gas gasoline is 69.2%.","PeriodicalId":9405,"journal":{"name":"Butlerov Communications","volume":"19 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79341697","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 : 2020-05-31DOI: 10.37952/ROI-JBC-01/20-62-5-102
O. Averyanova, Alexander V. Belik
Actual problem of modern chemists-researchers is studying the properties of molecules of compounds. The latest achievements in the field of computer engineering and quantum chemistry make it possible to research various physicochemical parameters of studying compounds using theoretical calculations. Calculation methods can greatly simplify the task, as they are safer and more economical than experiment. It is noted that methane derivatives are also currently of interest for research in connection with their widespread use. This paper is devoted to the study of the force fields of molecule of (difluoro-amino)trinitromethane using quantum chemical calculations. The Becke-Lee-Yang-Parr method of density functional theory (DFT) B3LYP with a hybrid potential of 6-311++G(3df, 3pd) was chosen as the main approximation for the work performed, since when using it, the best quality of the result is noted. Also, in the present work, as an alternative to chemical (natural) coordinates, new coordinates Xδ0 were chosen, which allows one to take into account torsional vibrations. The calculations presented in this work were performed using the Gaussian and GaussView programs, designed to calculate a large number of properties and characteristics of chemical reactions. In this paper, using the proposed approach, the geometry of the molecule of (difluoroamino)tri-notromethane has been optimized, the geometric parameters of these compound were considered, in particular, the valence angles, dihedral angles, and long bonds were calculated, corresponding to the minimum energy of this molecule. For the first time, generalized force coefficients for F2NC(NO2)3 were calculated, and the "stiffness" of the chemical compounds of the molecule under study was evaluated. The frequencies of normal vibrations (wave numbers) for the studied compound in the harmonic approximation were calculated and analyzed. A comparison of the obtained wave numbers with experimental data is given. The results obtained indicate a satisfactory agreement between theory and experiment. A general view of the vibrational spectrum of (difluoroamino)trinotromethane obtained as a result of quantum chemical calculations is presented. The conclusion is drawn about the possibilities of applying the B3LYP 6-311++G(3df, 3pd) approach for calculating the frequencies of normal vibrations and force coefficients.
{"title":"Theoretical research of the force field of (difluoroamino)trinitromethane in the coordinates Хδ0","authors":"O. Averyanova, Alexander V. Belik","doi":"10.37952/ROI-JBC-01/20-62-5-102","DOIUrl":"https://doi.org/10.37952/ROI-JBC-01/20-62-5-102","url":null,"abstract":"Actual problem of modern chemists-researchers is studying the properties of molecules of compounds. The latest achievements in the field of computer engineering and quantum chemistry make it possible to research various physicochemical parameters of studying compounds using theoretical calculations. Calculation methods can greatly simplify the task, as they are safer and more economical than experiment. It is noted that methane derivatives are also currently of interest for research in connection with their widespread use. This paper is devoted to the study of the force fields of molecule of (difluoro-amino)trinitromethane using quantum chemical calculations. The Becke-Lee-Yang-Parr method of density functional theory (DFT) B3LYP with a hybrid potential of 6-311++G(3df, 3pd) was chosen as the main approximation for the work performed, since when using it, the best quality of the result is noted. Also, in the present work, as an alternative to chemical (natural) coordinates, new coordinates Xδ0 were chosen, which allows one to take into account torsional vibrations. The calculations presented in this work were performed using the Gaussian and GaussView programs, designed to calculate a large number of properties and characteristics of chemical reactions. In this paper, using the proposed approach, the geometry of the molecule of (difluoroamino)tri-notromethane has been optimized, the geometric parameters of these compound were considered, in particular, the valence angles, dihedral angles, and long bonds were calculated, corresponding to the minimum energy of this molecule. For the first time, generalized force coefficients for F2NC(NO2)3 were calculated, and the \"stiffness\" of the chemical compounds of the molecule under study was evaluated. The frequencies of normal vibrations (wave numbers) for the studied compound in the harmonic approximation were calculated and analyzed. A comparison of the obtained wave numbers with experimental data is given. The results obtained indicate a satisfactory agreement between theory and experiment. A general view of the vibrational spectrum of (difluoroamino)trinotromethane obtained as a result of quantum chemical calculations is presented. The conclusion is drawn about the possibilities of applying the B3LYP 6-311++G(3df, 3pd) approach for calculating the frequencies of normal vibrations and force coefficients.","PeriodicalId":9405,"journal":{"name":"Butlerov Communications","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78847382","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 : 2020-05-31DOI: 10.37952/ROI-JBC-01/20-62-5-116
S. Saidova
The article provides a review of world data on the characteristics of the chemical composition of tomato fruits and the impact on their quality of the soil and climatic conditions of cultivation, varietal characteristics and maturity. It is noted that the current regulatory and technical documentation in the Russian Federation does not provide for the determination of functional substances. It has been shown that tomato fruits are a promising plant-growing raw material for the production of functional food products and directions for obtaining lycopene-containing products, canned foods, in particular, from tomato fruits, have been determined. The types of canned food and tomato products containing the highest concentrations of lycopene have been established. The regularity of increasing the concentrations of lycopene in tomato products with various methods of heat treatment is substantiated. The irreplaceable physiological significance of lycopene for the human body is proved, due to its antioxidant properties and the lack of the possibility of its synthesis. The biochemical nature of lycopene as a carotenoid and pigment is analyzed. The progressive foreign technologies of tomato processing have been studied, allowing to reduce the economic costs of production, increase the duration of storage of products containing extremely high concentrations of lycopene. The necessity of developing domestic food products of physiological importance, available for consumption in baby and diet food, is substantiated. It is proved that the Republic of Dagestan has a high climatic and resource potential for growing hybrid varieties of tomatoes containing high concentrations of lycopene and the mass fraction of dry matter necessary for the rational production of canned tomatoes.
{"title":"Influence of licopine content in tomatoes on taste qualities of canned goods","authors":"S. Saidova","doi":"10.37952/ROI-JBC-01/20-62-5-116","DOIUrl":"https://doi.org/10.37952/ROI-JBC-01/20-62-5-116","url":null,"abstract":"The article provides a review of world data on the characteristics of the chemical composition of tomato fruits and the impact on their quality of the soil and climatic conditions of cultivation, varietal characteristics and maturity. It is noted that the current regulatory and technical documentation in the Russian Federation does not provide for the determination of functional substances. It has been shown that tomato fruits are a promising plant-growing raw material for the production of functional food products and directions for obtaining lycopene-containing products, canned foods, in particular, from tomato fruits, have been determined. The types of canned food and tomato products containing the highest concentrations of lycopene have been established. The regularity of increasing the concentrations of lycopene in tomato products with various methods of heat treatment is substantiated. The irreplaceable physiological significance of lycopene for the human body is proved, due to its antioxidant properties and the lack of the possibility of its synthesis. The biochemical nature of lycopene as a carotenoid and pigment is analyzed. The progressive foreign technologies of tomato processing have been studied, allowing to reduce the economic costs of production, increase the duration of storage of products containing extremely high concentrations of lycopene. The necessity of developing domestic food products of physiological importance, available for consumption in baby and diet food, is substantiated. It is proved that the Republic of Dagestan has a high climatic and resource potential for growing hybrid varieties of tomatoes containing high concentrations of lycopene and the mass fraction of dry matter necessary for the rational production of canned tomatoes.","PeriodicalId":9405,"journal":{"name":"Butlerov Communications","volume":"51 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75567985","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 : 2020-05-31DOI: 10.37952/ROI-JBC-01/20-62-5-107
L. B. Kochetova, T. Kustova, A. A. Kruglyakova
Quantum-chemical simulation of the mechanisms of 3-nitrobenzenesulfonyl chloride interaction with benzhydrazide (RHF/6-31G(d)) and benzenesulfohydrazide (DFT//B3LYP/6 311G(d,p)) in the gas phase was carried out. Three-dimensional potential energy surfaces of these processes are calculated in the coordinates of the angle of attack of the nucleophile and the distance between the reacting molecules. It has been established that in the both cases considered, reactions can proceed in the gas phase along a single route, through a single saddle point corresponding to a single transition state; processes begin as an axial attack of nucleophile, which subsequently proceeds with a decrease in the attack angle as the reagents molecules approach each other. It was shown that the both studied processes proceed in accordance with the bimolecular concerted mechanism of nucleophilic substitution SN2, which involves the formation of a single transition state in a reaction pathway and the absence of intermediates on it. Scanning the internal coordinate of benzhydrazide reaction with 3-nitrobenzenesulfonyl chloride made it possible to confirm the reaction route and mechanism of the process pointed out and to clarify the structure of its products and reagents. It was found that the geometric structure of the reaction center in the reactions transition states is medium between the trigonal-bipyramidal and tetragonal-pyramidal, which is due to the change in the nucleophilic attack angle when the reagents molecules approach each other. It was found that in reactions involving hydrazides a “synchronous” transition state is formed in which a new S-N bond is formed simultaneously with the loosening of the old S-Cl bond. The activation energies of the reactions are calculated; they amounted to 173 and 113 kJ/mol, respectively. The high values obtained are explained by the fact that the simulation was carried out for processes occurring in a gas hase. It was shown that the decrease in the activation energy of the reaction involving benzenesulfohydrazide as compared to the benzhydrazide reaction is due to a decrease in steric hindrances during nucleophilic attack created by the lone electron pair of the benzenesulfohydrazide secondary amino group as compared to the benzhydrazide molecule. The calculated values of charges on the nitrogen atoms of the –NH– groups in the hydrazides molecules indicate a weakening of the α-effect upon the transition from benzenesufohydrazide to benzhydrazide.
{"title":"Quantum-chemical study of mechanisms of sulfonation of benzoic and benzenesulfonic acids hydrazides in the gas phase","authors":"L. B. Kochetova, T. Kustova, A. A. Kruglyakova","doi":"10.37952/ROI-JBC-01/20-62-5-107","DOIUrl":"https://doi.org/10.37952/ROI-JBC-01/20-62-5-107","url":null,"abstract":"Quantum-chemical simulation of the mechanisms of 3-nitrobenzenesulfonyl chloride interaction with benzhydrazide (RHF/6-31G(d)) and benzenesulfohydrazide (DFT//B3LYP/6 311G(d,p)) in the gas phase was carried out. Three-dimensional potential energy surfaces of these processes are calculated in the coordinates of the angle of attack of the nucleophile and the distance between the reacting molecules. It has been established that in the both cases considered, reactions can proceed in the gas phase along a single route, through a single saddle point corresponding to a single transition state; processes begin as an axial attack of nucleophile, which subsequently proceeds with a decrease in the attack angle as the reagents molecules approach each other. It was shown that the both studied processes proceed in accordance with the bimolecular concerted mechanism of nucleophilic substitution SN2, which involves the formation of a single transition state in a reaction pathway and the absence of intermediates on it. Scanning the internal coordinate of benzhydrazide reaction with 3-nitrobenzenesulfonyl chloride made it possible to confirm the reaction route and mechanism of the process pointed out and to clarify the structure of its products and reagents. It was found that the geometric structure of the reaction center in the reactions transition states is medium between the trigonal-bipyramidal and tetragonal-pyramidal, which is due to the change in the nucleophilic attack angle when the reagents molecules approach each other. It was found that in reactions involving hydrazides a “synchronous” transition state is formed in which a new S-N bond is formed simultaneously with the loosening of the old S-Cl bond. The activation energies of the reactions are calculated; they amounted to 173 and 113 kJ/mol, respectively. The high values obtained are explained by the fact that the simulation was carried out for processes occurring in a gas hase. It was shown that the decrease in the activation energy of the reaction involving benzenesulfohydrazide as compared to the benzhydrazide reaction is due to a decrease in steric hindrances during nucleophilic attack created by the lone electron pair of the benzenesulfohydrazide secondary amino group as compared to the benzhydrazide molecule. The calculated values of charges on the nitrogen atoms of the –NH– groups in the hydrazides molecules indicate a weakening of the α-effect upon the transition from benzenesufohydrazide to benzhydrazide.","PeriodicalId":9405,"journal":{"name":"Butlerov Communications","volume":"17 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75035081","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 : 2020-04-30DOI: 10.37952/ROI-JBC-01/20-62-4-94
A. Vusikhis, E. Selivanov, S. Tyushnyakov, V. P. Chentsov
Thermodynamic modeling technique has been developed to predict the conditions of metals reduction from oxide melt by gas during bubbling processes. The technique provides approximation to real systems with periodic removal of metal phase and gases from the working body. The given work presents thermodynamic modeling results of Zinc and Iron reduction processes from B2O3-CaO-Fe2O3-ZnО melts by СО-СО2 different composition mixtures in the 1273-1673 K temperature range. Approximation to real processes is used. Zinc and Iron oxides content in the melt and its reducing degree have been estimated during the calculations. Three stages of the process have been obtained by the calculations. Reducing of Fe2O3 to Fe3O4 and FeO is realized in the first stage. Concentration of Fe2O3 (СFe2O3) decreases almost to zero while СFe3O4 и СFeO have been increased simultaneously. Concentration of СFe3O4 reaches its maximum to the end of process. Transition of Fe3O4 → FeO takes place in second stage when СFeO reaches its maximum, and Zinc and Fe begin its reducing. Temperature increase promotes metallization by Zinc, but decreases by Iron. An increase of input gas CO/CO2 ratio leads to Fe reducing degree. It thereby ensures required indicators of the Zinc selective reduction achievement but requires more gas consumption. The relationships between CZnO and φZn depending on temperature and amount of reducing input gas consumption have been obtained. Given work results may be useful for precut estimation of the probable parameters of Zinc distillation process from the melt. Besides, these results may be useful as the basis for the experimental results analysis.
{"title":"Modeling of metals reducing from B2O3-CaO-Fe2O3-ZnO melts by CO-CO2 mixtures","authors":"A. Vusikhis, E. Selivanov, S. Tyushnyakov, V. P. Chentsov","doi":"10.37952/ROI-JBC-01/20-62-4-94","DOIUrl":"https://doi.org/10.37952/ROI-JBC-01/20-62-4-94","url":null,"abstract":"Thermodynamic modeling technique has been developed to predict the conditions of metals reduction from oxide melt by gas during bubbling processes. The technique provides approximation to real systems with periodic removal of metal phase and gases from the working body. The given work presents thermodynamic modeling results of Zinc and Iron reduction processes from B2O3-CaO-Fe2O3-ZnО melts by СО-СО2 different composition mixtures in the 1273-1673 K temperature range. Approximation to real processes is used. Zinc and Iron oxides content in the melt and its reducing degree have been estimated during the calculations. Three stages of the process have been obtained by the calculations. Reducing of Fe2O3 to Fe3O4 and FeO is realized in the first stage. Concentration of Fe2O3 (СFe2O3) decreases almost to zero while СFe3O4 и СFeO have been increased simultaneously. Concentration of СFe3O4 reaches its maximum to the end of process. Transition of Fe3O4 → FeO takes place in second stage when СFeO reaches its maximum, and Zinc and Fe begin its reducing. Temperature increase promotes metallization by Zinc, but decreases by Iron. An increase of input gas CO/CO2 ratio leads to Fe reducing degree. It thereby ensures required indicators of the Zinc selective reduction achievement but requires more gas consumption. The relationships between CZnO and φZn depending on temperature and amount of reducing input gas consumption have been obtained. Given work results may be useful for precut estimation of the probable parameters of Zinc distillation process from the melt. Besides, these results may be useful as the basis for the experimental results analysis.","PeriodicalId":9405,"journal":{"name":"Butlerov Communications","volume":"20 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76203002","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：