Izvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya Tekhnologiya最新文献

{"title":"TREATMENT OF WASTEWATER CONTAINING AROMATIC NITRO COMPOUNDS USING THE A2O-MBBR METHOD","authors":"Vu Duy Nhan, N. V. Tu, N. Nhan, L. Huong, Y. Tsarev, L. Huong","doi":"10.6060/ivkkt.20186109-10.5541","DOIUrl":"https://doi.org/10.6060/ivkkt.20186109-10.5541","url":null,"abstract":"2,4,6-Trinitrotoluene (TNT) is widely used in explosives production. Since it is toxic and mutagenic to humans and animals, decontamination of TNT wastewater is necessary. Wastewater, containing TNT, from four factories in Vietnam producing industrial explosives were collected. The samples had different characteristics and varied widely, especially in terms of TNT concentration, depending on the technology and production management method at each plant. The TNT concentration ranged from 25 to 128 mg/l, chemical oxygen demand (COD) ranged from 128 to 650 mg/l, BOD5 ranged from 28 to 67 mg/l, NH4+ranged from 23 to 325 mg/l, T-P ranged from 0.13 to 0.38, and pH ranged from 6.5 to 8.2. In Vietnam, removal of TNT is carried out using granular activated carbon adsorption and an incineration method. This method is expensive and generates secondary pollution. To overcome these drawbacks, the combination of an anaerobic-anoxic-oxic and moving bed biofilm reactor (A2O-MBBR) for treating TNT wastewater was investigated in this study. Reaction tanks of the A2O-MBBR system were supplemented with activated sludges, from a wastewater treatment station in Chemical and Electrical Engineering Company 15, containing biological preparations of nitrifying and denitrifying bacteria. The results showed that after 30 days under operating conditions of COD of 200-250 mg/l, MSLL of 1800-3000 mg/l, and DO of 5 mg/l, COD removal efficiency reached approximately 70-83%, the TNT concentration decreased by 91-99.7% (to approximately 0.5- 2 mg/l), and the ammonium concentration fell to 15-17 mg/l (reaching 42.8–66% removal efficiency after 24 h of treatment). \u0000For citation: \u0000Nhan Vu Duy, Tu Nguyen Van, Nhan Nguyen Thi, Huong Le Mai, Tsarev Yu.V., Huong Le Thi Mai Treatment of wastewater containing aromatic nitro compounds using the A2O-MBBR method. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2018. V. 61. N 9-10. P. 113-119","PeriodicalId":45993,"journal":{"name":"Izvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya Tekhnologiya","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2018-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45162049","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}

{"title":"THE HISTORY OF DEVELOPMENT AND APPLYING OF ANTIOXIDANT ADDITIVES FOR FUEL AND OIL","authors":"K. Alexanyan, O. A. Stokolos, E. V. Solodova, Y. N. Zaytceva, S. Salmanov, N. R. Yarullin, A. V. Naletova, E. Mikhailov","doi":"10.6060/IVKKT.20186109-10.5848","DOIUrl":"https://doi.org/10.6060/IVKKT.20186109-10.5848","url":null,"abstract":"The history of development and improvement of antioxidant additives develops and changes as the development of the engineering industry and in petrochemistry. This article describes the importance of additives for fuels and oils. The requirements for the quality of fuel have become much stricter, in connection with both environmental requirements and the requirements for the operation of the car. As a rule, new additives are developed because the technology is improved and developed and because of environmental standards become more stringent. The article presents the proposed mechanism of action of additives in the fuel. Today, there is a trend in the production of engines that operate at higher temperatures and it expects that the content of antioxidant additives will grow, and it will be use in the systems with higher temperatures. Analysis of world literature over the past 30 years has shown that in the process of creating effective additives for fuels and oils, the possibility of using numerous organic compounds for this purpose was a investigated. The possibility of using for this purpose numerous organic compounds was used. Without exaggeration, we can say that all classes of organic compounds containing various functional groups are used like additives. As an effective antioxidant additive for fuels and oils is phenol-type additives and alkylphenol isomers. It’s effect depends on the position of the alkyl radical in the benzene ring, significantly improve the performance, since the mechanism of action (radical-type antioxidants) is to transfer the free radical from the active peroxide molecule to the phenol molecule to form a low-active, highly shielded radical on the oxygen atom of phenol. \u0000For citation: \u0000Alexanyan K.G., Stokolos O.A., Solodova E.V., Zaytseva Y.N., Salmanov S.Yu., Yarullin N.R., Naletova A.V., Mikhailov E.R. History of development and applying of antioxidant additives for fuel and oil. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2018. V. 61. N 9-10. P. 120-125","PeriodicalId":45993,"journal":{"name":"Izvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya Tekhnologiya","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2018-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45639689","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}

{"title":"DEVELOPMENT AND INDUSTRIAL APPROBATION OF TECHNOLOGIES OF COBALT CATALYSTS FOR SYNTHESIS OF LONG CHAIN HYDROCARBONS FROM SYNTHESIS GAS","authors":"A. Savost’yanov, R. Yakovenko, Grigory B. Narochny, V. G. Bakun, A. A. Merkin","doi":"10.6060/IVKKT20186109-10.5864A","DOIUrl":"https://doi.org/10.6060/IVKKT20186109-10.5864A","url":null,"abstract":"The compositions, methods of preparation and specific technological parameters of the production processes of cobalt catalysts for the synthesis of long chain hydrocarbons from synthesis gas were justified. To obtain C35+ selective catalysts by coprecipitation of active components, the carrier must provide a polydisperse distribution of the pore volume along the radii. This is achieved by hydrothermal treatment of the aluminosilicate carrier. To increase the strength of catalysts, it is possible to incorporate natural bentonites and diatomite of Roctov region deposits into the composition of coprecipitated catalysts. Effective catalytic systems are impregnated catalysts on Al2O3 and SiO2 supports with aluminum oxide promotion. The insertion of 5% - Al2O3 of cobalt metal mass allows to form crystallites of Co-CoO system with a size of 8 nm on the SiO2 surface, which provides high activity and selectivity for ceresin. Aluminum oxide is stabilized with Co3O4 in a structure with a high degree of ordering, without hindering its reduction, with the formation of cobalt predominantly with the crystalline structure of hexagonal close packing. Catalyst technologies are implemented in industry. The catalysts underwent continuous continuous testing (1000 h) in laboratory and industrial conditions, showed high stability of operation. During the entire operation, the yield of C5+ hydrocarbons was 159-171 g/Nm3 based on the processed synthesis gas. The long-chain hydrocarbons C35+ (ceresin) obtained are of high quality: the dropping point was 114-116 °C (37-40% ceresin content). Operation during the year of two industrial reactors at the Novocherkassk plant of synthetic products with a total volume of catalyst loading of 18 m3 confirmed the results of laboratory tests. \u0000For citation: \u0000Savostyanov A.P., Yakovenko R.E., Narochny G.B., Bakun V.G., Merkin A.A. Development and industrial approbation of technologies of cobalt catalysts for synthesis of long chain hydrocarbons from synthesis gas. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2018. V. 61. N 9-10. P. 53-58","PeriodicalId":45993,"journal":{"name":"Izvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya Tekhnologiya","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2018-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43827660","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}

{"title":"BIODEGRADATION OF SOLUTIONS FOR CHEMICAL NICKELATION","authors":"G. M. Mukhametova, E. G. Vinokurov, E. Babusenko, V. D. Skopintsev","doi":"10.6060/ivkkt.20186109-10.5792","DOIUrl":"https://doi.org/10.6060/ivkkt.20186109-10.5792","url":null,"abstract":"In this article, we examined the susceptibility of biodegradation of nickel-containing processing solutions and selected fungicidal products which meet the requirements. Technological solutions are characterized by such a priority parameter as the high deposition rate of the nickel coating were subject to biofouling by mycelial fungi, despite the presence of heavy metal ions in solutions. It is established that the development of mycelial fungi in solutions leads to their decomposition and deterioration of technological characteristics. The purpose of the study was to select the fungicide and its corresponding concentrations, which do not adversely affect the process rate and the quality of the coating. The following tasks were posed: investigation of the stability of various solutions for nickel plating to the action of microorganisms; identification of taxonomic affiliation of microorganisms that populate solutions; selection of fungicide, meeting the requirements for neutrality to the components of the solution, as there is no effect on the rate of the process. Based on the results of the experiment, the influence of microorganisms on the technological characteristics of solutions was determined. After the appearance and development of the colonies of mycelial fungi in time solutions, the pH changed to an alkaline region, the deposition rate of the Ni-P coating dropped. Copper sulfate, sodium tetraborate, lactic acid, chloroform was used as inhibitors. The use of copper sulfate fungicide in concentrations of 0.002-0.005 mol/l led to the inhibition of growth of the fungal colonies, but insignificant. Fungicide sodium tetraborate at a concentration of 0.03 mol/l had a noticeable inhibitory effect on the growth of fungi, and also had a positive effect on the rate of the process, which meets all the requirements for this compound. \u0000For citation: \u0000Mukhametova G.M., Vinokurov E.G., Babusenko E.S., Skopintsev V.D. Biodegradation of solutions for chemical nickelation. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2018. V. 61. N 9-10. P. 89-97 \u0000","PeriodicalId":45993,"journal":{"name":"Izvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya Tekhnologiya","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2018-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41605359","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}

{"title":"EXPERIMENTAL STUDY OF FLUID DYNAMIC BEHAVIOR OF BIOMASS PARTICLES IN FLUIDIZED BEDS: A REVIEW","authors":"K. Tannous, A. G. D. Mitri, V. Mizonov","doi":"10.6060/IVKKT.20186109-10.5895","DOIUrl":"https://doi.org/10.6060/IVKKT.20186109-10.5895","url":null,"abstract":"Decease of natural resources and increase of price of fossil fuels at growing energy consumption, toughening of ecological standards and necessity of the increase of the level of energetics diversification motivates mankind to more wide usage of renewable energy resources including the solid fuel of biological origin. The potential of biofuel usage is rather considerable because the energy equivalent of the biomass harvest on the land exceeds the worldwide energy consumption several times as much. The biomass application as a renewable fuel is already a reality worldwide with the development of policies and technologies that turn viable the transformation of biomass into energy. The aims of this work is to present a literature experimental review on the studies concerning to the use of fluidized beds taking into account their design and scale-up. Initially, the usual solid particle terminology and some important biomass properties are presented. A brief description of conversion technologies and the fluidization phenomena are introduced, followed by an explanation of the different experimental techniques. The characteristic velocities (initial, apparent, of segregation, and complete) are discussed based on different biomass properties, as well as a number of empirical correlations for these velocities are described. Finally, some considerations are made about characteristic bed porosities (apparent and complete) and bed expansion. Based on the literature analysis, an improvement has been done on the understanding of the biomass fluidization phenomena, however, further research is needed to comprehend the effect of biomass characteristics on the bed operational parameters, besides more accurate and general correlations must be developed to improve these technologies. \u0000For citation: \u0000Tannous K., De Mitri A.G., Mizonov V. Experimental study of fluid dynamic behavior of biomassparticles in fluidized beds: a review. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2018. V. 61. N 9-10. P. 4-14","PeriodicalId":45993,"journal":{"name":"Izvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya Tekhnologiya","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2018-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49204940","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}

{"title":"ANALYSIS OF THE CATALYST OF THE MEDIUM-TEMPERATURE CONVERSION OF CARBON MONOXIDE BY WATER VAPOR","authors":"R. Rumyantsev, M. Lebedev, D. Popov, A. A. Il’in, U. S. Uzhevskaya, A. P. Il’in","doi":"10.6060/IVKKT.20186109-10.5876A","DOIUrl":"https://doi.org/10.6060/IVKKT.20186109-10.5876A","url":null,"abstract":"The work is devoted to the investigation of the iron-chromium catalyst, which is used at the stage of medium-temperature conversion of carbon monoxide by steam in large-capacity ammonia and hydrogen production. S brand catalyst was chosen аs the object for research. Literature data on the properties of this object are absent. In carrying out the work, such research methods as X-ray phase, synchronous thermal and laser analysis, scanning electron spectroscopy, gas chromatography, and the method of low-temperature adsorption-desorption of nitrogen were used. It is shown that, in addition to the main components (Fe, Cr, Cu) the catalyst contains promoters (Ca, Mn) in the form of compounds in the nanodispersed X-ray diffraction phase.The investigated catalyst has a rather developed specific surface, which is 96.4 ± 0.5 m2/g. By processing nitrogen adsorption-desorption isotherms, it has been found that there are no micro- and macropores in the sample, and the available mesopores have sizes from 3 to 15 nm. The catalytic activity of the sample was evaluated by the degree of CO conversion in the catalytic high-pressure unit PKU-2. The maximum degree of CO conversion is reached 91% at 360 °C. Analysis of the steam condensate formed during the conversion revealed the presence of methyl acetate, methanol, ethanol, butanol in it. The results of the work performed can be used to develop new, more efficient, catalytic systems for the process of medium-temperature conversion of carbon monoxide by steam. \u0000For citation: \u0000Rumyantsev R.N., Lebedev M.A., Popov D.S., Il’in A.A., Uzhevskaya U.S., Il’in A.P. Analysis of catalyst of medium-temperature conversion of carbon monoxide by water vapor. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2018. V. 61. N 9-10. P. 83-88","PeriodicalId":45993,"journal":{"name":"Izvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya Tekhnologiya","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2018-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41538320","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}

{"title":"INFLUENCE OF FORMATION OF THE COMPLEXES WITH DIFFERENT KIND OF LIGANDS ON KINETICS OF OXIDATIVE DISSOLUTION OF METALS","authors":"V. Lutsik, Yu. V. Chursanov, Anatoly V. Starovoytov","doi":"10.6060/IVKKT20186108.5690","DOIUrl":"https://doi.org/10.6060/IVKKT20186108.5690","url":null,"abstract":"Rotating disk method has been used to study the dissolution of gold in the presence of an oxidizer and a mixture of dissimilar ligandforming reagents. Kinetic regularities of gold dissolution were investigated in aqueous systems thiourea-thiocyanate with Fe (III) and Cu (II) ions as the oxidizer; thiosulfate-thiocyanatewithFe(III)EDTA oxidizing complex and thiosulfate-thiocyanate with ammonia complex [Cu(NH3)4]2+ asoxidizing agent. Peculiarities of these mixed systems is a possibility to form the monoligandas as well as geteroligand complexes of gold. The influence of gold complexes formation with different sorts of ligands on the metal dissolution rate have been considered. The dependence of the dissolution rate on the ratio of ligands concentrations and on the oxidizing agent nature was investigated.  Interrelation was established: the use of dissimilar ligandforming reagents - the higher thermodynamic stability of the geteroligand complexes of gold (relative to the homoligand ones) - synergistic increase of the gold dissolution rate. It was found that the heterophase reaction makromechanism for the thiourea-thiocyanate-Fe(III) system is determined by the proximity of the rates of chemical and diffusion stages (experimental activation energy - 21.6 kJ/mol; the reaction order in respect to the disk rotation frequency – 0.23). Diffusive limitation is due to the slow withdrawal of the reaction products -Au (I) compounds - from the solid phase surface. The formation of stronger heteroligand complexes and the corresponding increase in the reaction products concentration at the surface increases a rate of the metal diffusion into the solution. For the thiourea-thiosulfate-Fe(III)EDTA system a film formation of the reaction solid products on the gold surface was observed. To identify it the infrared reflection spectra of the polished gold surface after the etching were obtained. There is a strong absorption band on the spectra at 804 cm-1. Absorption in this area has been associated with the stretching vibrations of C=S bond of the thiourea molecules joined to the surface and the products of their oxidation.","PeriodicalId":45993,"journal":{"name":"Izvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya Tekhnologiya","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2018-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43840635","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}

{"title":"ABOUT ONE APPROACH TO CALCULATION OF PARAMETERS OF HEAT TRANSFER THROUGH WALL IN PRESENCE OF CONDENSING VAPOR","authors":"A. I. Moshinskiy, P. G. Ganin, A. V. Markova, L. Rubtsova, V. Sorokin","doi":"10.6060/ivkkt20186108.5672","DOIUrl":"https://doi.org/10.6060/ivkkt20186108.5672","url":null,"abstract":"The article is dedicated to the study of heat exchangers operation. The main goal of the work was to improve a standard method for calculating a typical heat exchanger based on dependencies approved in engineering practice. The noted technique is presented in educational literature for chemical engineers and it is included in the educational process for the training of engineers. On the basis of practical recommendations stated in literature the working formulas of the process are taken in approximate form. Further, a correction is calculated, which, as calculations show, leads (together with the initial approximation) to an almost exact satisfaction of the initial equations. It is expedient because traditional equations of a heat transfer have not really high precision, which is determined by the processing of numerous experiments. These experiments are rather rough. It is reasonable that the accuracy of the analysis has to be consistent with the model accuracy. This factor justifies the need to simplify the models (use of various recommendations based on the experience of equipment operation, etc.). At the same time, it is desirable to simplify the mathematical model equation so that it is possible to calculate the corrections, i.e. to clarify the solution. We clarify the equation solution meaning more and more exact satisfaction with the initial equation of the mathematical model. In this direction, various variants of perturbation methods can be used. The search for analytical solutions is complicated by the fact that the equations of the mathematical model of energy transfer in a heat exchanger are nonlinear. The three-layer heat transfer problem in a stationary mode is considered.  The first layer is the space of the heat exchanger where a phase transition (first heat transfer agent vapor condensation) occurs. The second layer is the space of the heat exchanger where convective movement of the second heat transfer agent takes place without phase transition. The third layer is a wall separating the heat transfer agent providing some resistance to the heat transfer process. As a result of the simplified model analysis, it became possible to obtain an analytical solution to the problem with such accuracy that the calculated correction turned out to be insignificant i.e. the correction is not appropriate to take into account. The solution found was almost exactly approximated by a simple analytic dependence.","PeriodicalId":45993,"journal":{"name":"Izvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya Tekhnologiya","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2018-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42870356","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}

{"title":"INFLUENCE OF SODIUM HYDROXIDE ADDITIVES ON HYDROGENIZATION KINETICS OF 4-NITRO-2'-HYDROXY-5'-METYLAZOBENZENE ON SKELETAL NICKEL IN AQUEOUS SOLUTION OF 2-PROPANOL","authors":"A. Hoang, V. A. Kalashnikova, O. Lefedova, D. Filippov","doi":"10.6060/IVKKT201861008.5752","DOIUrl":"https://doi.org/10.6060/IVKKT201861008.5752","url":null,"abstract":"The elucidation of the sequence of transformations in compounds containing several reactive groups and the development of approaches to controlling the selectivity of the processes with their participation is of interest both from the theoretical and practical points of view. The article is devoted to the analysis of the kinetics of hydrogenation of 4-nitro-2'-hydroxy-5'-methylazobenzene in aqueous solution of 2-propanol with addition of sodium hydroxide on skeletal nickel at different initial amounts of the starting compound. An increase in the initial amount of 4-nitro-2'-hydroxy-5'-methylazobenzene leads to an increase in the rate of conversion of the nitro group in the starting compound and to a decrease in the rate of conversion of the azo-group. The effect of the introduced sodium hydroxide in the neutral solvent 2-propanol-water on the rate of conversion of the nitro and azo-groups to 4-nitro-2'-hydroxy-5'-methylazobenzene is consistent with the nature of the rate changes for the hydrogenation of individual compounds containing nitro and azo-groups, in the quality of which 4-nitroaniline and 4-amino-2'-hydroxy-5'-methylazobenzene were chosen. The results obtained do not contradict the notion of a parallel-sequential scheme of 4-nitro-2'-hydroxy-5'-methylazobenzene transformations. One of the directions involves the conversion of 4-nitro-2'-hydroxy-5'-methylazobenzene due to the hydrogenation of the azo-group to 4-nitroaniline and PC, and the second one is the conversion of 4-nitro-2'-hydroxy-5'-methylazobenzene through 4-amino-2'-hydroxy-5'-methylazobenzene due to the reduction of the nitro group. By the end of the reaction, all the intermediate compounds are restored to PC and 1,4-phenylenediamine. When sodium hydroxide is introduced into the neutral solvent 2-propanol-water, the effect of the direction providing the formation of 4-amino-2'-hydroxy-5'-methylazobenzene to the overall reaction rate increases. It was experimentally established that the amount of 4-amino-2'-hydroxy-5'-methylazobenzene during the hydrogenation of 4-nitro-2'-hydroxy-5'-methylazobenzene in the presence of sodium hydroxide increases by 15%, on the contrary, the amount of 4-nitroaniline decreases by 4 % in comparison with the neutral solvent.","PeriodicalId":45993,"journal":{"name":"Izvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya Tekhnologiya","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2018-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46213652","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}

{"title":"HEAT OF HYDRATION OF DIETHYLSULFONE BY QUANTUM CHEMICAL CALCULATION","authors":"A. S. Mkhitaryan, Z. Papanyan, L. Gabrielyan, S. Markarian","doi":"10.6060/IVKKT201861008.5737","DOIUrl":"https://doi.org/10.6060/IVKKT201861008.5737","url":null,"abstract":"The quantum chemical study of the hydration of diethyl sulfone was performed by using Gaussian 09 software package. The conformational analysis of the isolated molecule of diethyl sulfone is performed by the restricted Hartree-Fock (RHF) and the density functional theory (DFT/B3PW91) methods with 6-311++G(d,p) extended basis set. The analysis of the potential energy surface revealed the existence of four stable conformers of diethyl sulfone with different degrees of degeneracy. The nature of stationary points on the potential energy surface is verified by the complete gas phase optimization and the vibrational analysis. The global minimum is the conformer with two (CCSC) dihedral angles equal 180°. The fractional population distribution of different conformers is determined by Boltzmann distribution. The average energy of the diethyl sulfone molecule in vacuum is calculated. To account the effect of solvent the self-consistent reaction field (SCRF) method, particularly, solvent model based on electron density (SMD), was employed. It is shown, that solvent affects on the relative population of conformers. The thermodynamic parameters, in particular enthalpy, for the conformers of diethyl sulfone are determined both in the gas phase and in the aqueous solution. The average energy of diethyl sulfone in water is calculated. It is shown, that although the dissolution of crystalline diethyl sulfone in water is an endothermic process, the hydration of diethyl sulfone molecules occurs with the release of heat. The heat of dissolution of diethyl sulfone calculated by the density functional theory is consistent with the experimental data.","PeriodicalId":45993,"journal":{"name":"Izvestiya Vysshikh Uchebnykh Zavedenii Khimiya i Khimicheskaya Tekhnologiya","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2018-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48933406","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}