MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)最新文献

{"title":"Comparison of Fire Resistance of Polymers in Intumescent Coatings for Steel Structures","authors":"Kostyantyn Кalafat, N. Taran, V. Plavan, V. Bessarabov, G. Zagoriy, L. Vakhitova","doi":"10.15587/1729-4061.2020.209841","DOIUrl":"https://doi.org/10.15587/1729-4061.2020.209841","url":null,"abstract":"Thermal destruction of fire-retardant intumescent coating of the composition of ammonium polyphosphate (APP)/melamine (MA)/pentaerythrite (PE)/titanium oxide (TiO 2 )/polymer, which can be applied for fire protection of steel structures, was studied. The influence of polymers of different nature – ethylene-vinyl acetate (EVA), vinyl acetate versatate (VAVV), styrene acrylates, and vinyl toluene acrylate on the processes of formation of a coke layer and fire-retardant effectiveness of appropriate coatings was determined. Chemical transformations of polymers EVA and styrene acrylate in the intumescent system of ARR/MA/PE/TiO 2 in the temperature range of 200–800 °С were studied. It was established that the processes of the thermal destruction of vinyl acetate polymer are more harmonized with chemical reactions of the components of the intumescent system than similar processes for acrylate aromatic polymers. Thermal-oxidation destruction of intumescent compositions at the temperatures of 200–800 °С was explored. It was shown that basic chemical processes with polymers of EVA and VAVV begin after 300 °С and flow in the temperature range of 350–600 °С. It was found that the noticeable degradation of the carbon-phosphorus frame of intumescent compositions with styrene acrylate polymers begins at 450 °С, which is almost by 150 °С below the temperature of degradation of the compositions containing vinyl acetate binders. The conducted fire tests demonstrate that intumescent compositions with the use of acrylate aromatic polymers are more effective at the low coating thickness in ensuring the fire resistance boundary of 30 min. In order to ensure higher values of fire resistance, it is necessary to use intumescent coatings containing vinyl acetate co-polymers as the polymer component. The study of the impact of polymers of intumescent coatings on the boundary of fire resistance of steel structures has scientific and practical significance for the development of differentiated fire protection means, oriented to the given class of fire resistance. Fire-retardant intumescent compositions examined in this study can be used as the basis for the formulations of materials for fire protection of building structures under conditions of a standard fire","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"18 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81723192","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":"Density Functional Theory Study of Solute Cluster Growth Process in Mg-Y-Zn LPSO Alloy","authors":"M. Itakura, M. Yamaguchi, E. Abe, D. Egusa","doi":"10.2139/ssrn.3683521","DOIUrl":"https://doi.org/10.2139/ssrn.3683521","url":null,"abstract":"Solute cluster in LPSO alloys plays a key role in their idiosyncratic plastic behaviour such as kink formation and kink strengthening. Identifying the atomistic details of the cluster structure is a prerequisite for any atomistic modeling of LPSO alloys aiming for their improved strength and ductility, but there have been uncertainty about interstitial atom in the cluster. While density functional theory calculations have shown that inclusion of interstitial atom is energetically favorable, it has been unclear how the extra atom is provided, how much of the cluster have interstitial atoms, and what kind of element they are. In the present work we use density functional theory calculations to investigate the growth process of the solute cluster, specifically that of Mg-Y-Zn LPSO alloy, to determine the precise atomistic structure of solute cluster. We show that a pair of an interstitial atom and a vacancy is spontaneously created when a certain number of solute atoms are absorbed into the cluster, and all the full-grown cluster should include interstitial atom. We also show that interstitial atom is either Mg or Y atom, while Zn interstitial atom is extremely rare. These knowledge greatly simplifies atomistic modeling of solute clusters in Mg-Y-Zn alloy. Owing to the vacancies emitted from the cluster, vacancy density should be over-saturated in regions where solute clusters are growing, and the increased vacancy density accelerates cluster growth.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"55 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75820264","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":"How Quantum of the Mass, K Box, and Photon Make Light and Matter?","authors":"Bahram Kalhor, Farzaneh Mehrparvar, Behnam Kalhor","doi":"10.2139/ssrn.3667603","DOIUrl":"https://doi.org/10.2139/ssrn.3667603","url":null,"abstract":"The paper uses the quantum of the mass for obtaining the multidimensional mass-energy equation and compares it with the relativistic energy-momentum equation. We show that the mass and frequency of the particles depend on the counts of the quanta masses in the first dimension while the energy of the particles is equal to the counts of all quanta masses in all dimensions multiplied by k constant. The paper introduces the arrangement of the quanta masses in the multidimensional visual k boxes. The new multidimensional energy-momentum equation shows that by increasing the velocity, the energy of the particle increases, but its equation is different from the relativistic energy-momentum equation. Hence, the kinetic energy equation and total energy of the particles that are used in the past century are not correct.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77912992","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":"Synthesis and Properties of Metal-Complex Catalysts Based on Oil Metalloporphyrins","authors":"Minira Aghahuseynova","doi":"10.21303/2461-4262.2020.001356","DOIUrl":"https://doi.org/10.21303/2461-4262.2020.001356","url":null,"abstract":"The study of the properties and use of natural metalloporphyrins in the development of new highly selective methods for the oxygenation of hydrocarbons at moderate temperatures is an urgent problem. The present work is devoted to the extraction of metalloporphyrins from oil residues and the creation on their basis of effective catalytic systems for the oxidation of alkenes. The separation of metalloporphyrins from oil residues was carried out using new bifunctional organic extractants having the nature of keto-alcohols and providing a greater degree of extraction of porphyrins in comparison with the known traditionally used extractants. \u0000The results of a study of a number of new bifunctional organic reagents as extractants for the selective extraction of oil porphyrins from asphaltenes are presented, their spectral characteristics are studied, the dependence of the degree of extraction on the mass ratio of the extractant and the crude oil is revealed. The best results were obtained with a mass ratio of 1:30. The isolated mixture of metalloporphyrins is first subjected to demetallization with hydrochloric acid (pH=1–2), turning into a mixture of porphyrins, then, to obtain individual metal porphyrin complexes, the required transition metal ions are introduced into the porphyrin ring by treating the mixture with these metal salts. It was shown that the yield of synthesized oil porphyrins is 42–85 %, depending on the nature of the metal. The composition and structure of the synthesized oil metalloporphyrins containing iron, cobalt, nickel, manganese are established by modern methods of physico-chemical analysis. The catalytic properties of synthesized metalloporphyrins in the epoxidation of unsaturated alkenes have been investigated. Their dioxide adducts were obtained, and a mechanism was proposed for the oxidation of alkenes with the formation of oxinoid structures as a result of the decomposition of the oxygen complexes of metal porphyrins","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86059923","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":"Segregation and Precipitation Stabilizing an Ultrafine Grained Al-0.3%Cu Alloy","authors":"L. Shuai, Tianlin Huang, T. Yu, Guilin Wu, N. Hansen, Xiaoxu Huang","doi":"10.2139/ssrn.3639772","DOIUrl":"https://doi.org/10.2139/ssrn.3639772","url":null,"abstract":"Understanding the coarsening mechanisms and the role of solute atoms during recovery annealing of ultrafine grained alloys produced by high strain deformation is crucial to tailor their microstructures and mechanical properties. In the present work, a lamellar structured Al-0.3%Cu alloy with a boundary spacing of 200 nm was prepared by cold rolling to a von Mises strain of 4.5 (a thickness reduction of 98%), featuring Cu segregation to high angle lamellar boundaries as determined by means of coupling misorientation measurement with elemental mapping followed by 3D atom probe detection. Recovery kinetics have been analyzed based on samples annealed isothermally at temperatures of 100, 125, 150 and 175 C covering a time span from 4 min to 4096 min. In situ observations of annealing in a transmission electron microscope revealed that the dominant coarsening process is the motion of Y-junctions formed by lamellar boundaries, which is subjected to various degrees of pinning from dislocations, dislocation boundaries and particles. Furthermore, it was found that the pinning can be reinforced with the increase of misorientation angles of the attached dislocation boundaries, the coarsening of Al2Cu particles and the combination of interconnecting boundaries and particles. The results underpinned the importance of alloy elements in stabilizing finely spaced lamellar structures during deformation and annealing, providing guidelines for tailoring stable ultrafine grained alloys.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"31 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90994689","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":"Tartrazine-Intercalated Zn–Al Layered Double Hydroxide as a Pigment for Gel Nail Polish: Synthesis and Characterisation","authors":"V. Kovalenko, V. Kotok","doi":"10.15587/1729-4061.2020.205607","DOIUrl":"https://doi.org/10.15587/1729-4061.2020.205607","url":null,"abstract":"In the modern world, nail polish, gel polish, in particular, is one of the most commonly used cosmetics. The pigment is a component of gel polish, which determines the toxicity and color of the composition. Zn-Al layered double hydroxides intercalated with food dyes are promising pigments to be used for gel nail polish. Characteristics of Trartazine- intercalated Zn–Al (Zn:Al=4:1 and Zn:Al=4:1) hydroxide prepared at рН=8 and рН=11 have been studied. The crystal structure of the prepared samples has been studied by means of X-ray diffraction analysis and thermogravimetry, pigment properties – by measuring and calculating the color characteristics in CIELab and XYZ. The color characteristics of gel nail polish samples prepared with the synthesized pigments have been studied in the same way. The results of XRD analysis and thermogravimetry revealed that Zn-Al-Tartrazine hydroxide synthesized at Zn:Al=4:1 is a layered double hydroxide with the α-Zn(OH) 2 structure. At рН=8, LDH with low crystallinity is formed, and at рН=11 crystallinity increases. It was discovered that Zn-Al LDH breaks down to ZnO during synthesis at рН=11. As a result, Zn–Al– Tartrazine hydroxide (Zn:Al=4:1), synthesized at pH=11, contains both LDH and ZnO. For Zn–Al–Tartrazine hydroxide (Zn:Al=2:1), synthesized at pH=11, an almost complete breakdown of LDH was observed. It was found that the most promising for the preparation of gel nail polish are Zn-Al-Tartrazine hydroxide synthesized at рН=8. These pigments have an orange color (color tone 596–601 nm) with high monochromaticity (pigment color purity 60–65 %, color purity of gel nail polish 70–75 %). It is proposed that the breakdown of Zn-Al LDH to ZnO, discovered at higher pН can be exploited to prepare pigments with improved grindability","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"43 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76160237","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":"Determining the Effect of Anthropogenic Loading on the Environmental State of a Surface Source of Water Supply","authors":"R. Ponomarenko, L. Plyatsuk, L. Hurets, Dmytro Polkovnychenko, N. Grigorenko, Mykola Sherstiuk, O. Miakaiev","doi":"10.15587/1729-4061.2020.206125","DOIUrl":"https://doi.org/10.15587/1729-4061.2020.206125","url":null,"abstract":"Based on an analysis of forecasting models of the state of surface objects, this paper has proven that it is advisable, when forming a system of operational prediction and evaluation of anthropogenic loads, to apply simpler models that make it possible to promptly conduct calculations. As an approach to the operative forecasting of anthropogenic loading, the application of an approximately necessary level of the reduction of harmful influence on the site of a surface water object in terms of pollutants received has been suggested. Based on a retrospective analysis of data, the mathematical modeling of the indicators of the Dnipro river ecological condition has been performed. It has been determined that the dependence of an increase in the pollutant concentrations on an increase in its mass, within the sections of a watercourse bounded by existing stationary sites, is described by a linear dependence. An analysis of the derived dependences has made it possible to establish that regardless of the type of pollutant, they have IV characteristic points that allow the rapid prediction of an increase in the mass flow rate of the examined contaminating substance and a change in its concentration. It has been established that at equal values of increasing concentrations for non-conservative substances, the increase in the mass flow rate would be less than that under the conditions of \"clean dilution\". In other words, at an actual water object, increasing the Sp concentration amplifies the natural processes of self-purification. The adequacy of the proposed approach has been tested at an actual surface water object, which has made it possible to establish the linear dependences for a change in the content of sulfates: ∆C sulfate =0.022∙∆m sulfate –0.001 and chlorides: ∆C chloride =0.0143∙∆m chloride –0.033. In its turn, the dependence of sulfate content on chloride content is as follows: ∆C sulfate =1.559∙∆m chloride +2.286. It has been found that for a section of the watercourse in the Dnipro river the linear dependence for phosphates takes the following form: ∆C phosphate =0.019∙∆m phosphate –0.020; for sulfates: ∆C sulfate =0.022∙∆m sulfate –0.001; for chlorides: ∆C chloride =0,0143∙∆m chloride –0,033. The dependence of phosphate content on sulfate content takes the following form: ∆C phosphate =0,066∙∆C chloride +0,422∆C sulfate –0,017. These equations make it possible in the first approximation to calculate an increase in the concentration of a single pollutant under the condition that the gain in the concentration of another one is known, which reduces data volumes and improves the efficiency of forecast calculations.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"68 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83869209","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":"Black Phosphorus as a Versatile Nanoplatform: From Unique Properties to Biomedical Applications","authors":"Sha Xiong, Xiaojia Chen, Yao Liu, Taojian Fan, Qi Wang, Han Zhang, Tongkai Chen","doi":"10.2139/ssrn.3464628","DOIUrl":"https://doi.org/10.2139/ssrn.3464628","url":null,"abstract":"Black phosphorus (BP) or phosphorene, a new superstar among two-dimensional (2D) materials, has sparked huge scientific interest since its discovery in 2014. BP offers unique characteristics including high drug loading efficiency, excellent photodynamic and photothermal properties and good biocompatibility. These characteristics expand versatility of BP in nanomedicine. Although the outlook of BP seems promising, its practical biomedical applications are still at the very initial stage especially in comparison to other thoroughly investigated inorganic nanomaterials. This paper reviews BP structure and properties as well as its preparation approaches with the emphasis on techniques to improve BP stability and biocompatibility for their further usage in physiological environment. Meanwhile, recent progress made in various biomedical research fields from bioimaging to biosensing is discussed. Last, but not least, current challenges and prospects for BP in biomedicine are briefly examined, which will be useful to guide future developments of BP.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"66 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90849516","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":"Extraction of Iron-Containing Catalyst From Chlororganic Wastes Generated by Ethylene Chlorination","authors":"M. Shpariy, V. Starchevskyy, Z. Znak, R. Mnykh, I. Poliuzhyn","doi":"10.15587/1729-4061.2020.201696","DOIUrl":"https://doi.org/10.15587/1729-4061.2020.201696","url":null,"abstract":"The technologies for extracting an iron-containing catalyst from process streams of direct chlorination of ethylene, as well as methods for the disposal of organochlorine wastes from vinyl chloride production, are considered. Problems arising from thermal waste disposal necessitate studies on the extraction of iron compounds from organochlorine by-products of the ethylene chlorination process. X-ray fluorescence analysis found that the composition of the burning sludge, as the main elements, includes iron – 33.52% and chlorine – 32.69%. The extraction of iron compounds with aqueous and aqueous acidic media under mechanical stirring is studied. It is shown that the addition of hydrochloric acid to the solution does not contribute to an increase in the degree of extraction of iron compounds. It is found that an increase in the duration of extraction and the temperature of this process provides a degree of extraction of iron compounds of more than 80%. The process of separation of an aqueous-organic emulsion, which is formed during extraction, by sedimentation, filtration and centrifugation, is investigated. It is found that at a temperature of about 80 °C there is an effective and rapid separation of the aqueous and organic phases as a result of sedimentation. Based on the obtained experimental results of the extraction study, a functional scheme for the extraction of an iron-containing catalyst is proposed, as well as ways to solve technological and environmental problems that arise during the combustion of organochlorine wastes from vinyl chloride production. The scheme provides for the use of the heat of hot organochlorine wastes for the extraction of iron compounds with industrial water. In addition, the use of the heat of the gases generated during the combustion of organochlorine wastes is provided for heating air, which low-boiling components from these wastes are blown off. In the future, this air is used to burn organochlorine wastes purified from iron compounds","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"42 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88663500","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":"Calculating Ceramic NF Membrane Surface Charge","authors":"Rasha Amer Hajarat","doi":"10.2139/ssrn.3710440","DOIUrl":"https://doi.org/10.2139/ssrn.3710440","url":null,"abstract":"The main objective in this work was to determine the active membrane surface fixed charge; through the zeta potential for different salt types at different concentrations and pH values. In order to provide a relation between the membranes active surface charge (Xm) and the ion type and concentration. The membrane surface charge density (σs) was estimated by using the simplified Grahame equation and the Gouy-Chapman equation, using the measure zeta potential. Afterwards the membranes active surface charge (Xm) was calculated.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"45 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82517415","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}