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Academic literature on the topic 'Basicity'

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Published: 4 June 2021
Last updated: 18 May 2024

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Journal articles on the topic "Basicity"

1

Zhu, Xiang, Hong Ming Wang, Gui Rong Li, and Yu Tao Zhao. "Calculation Model of Activity for Slag System of CaO-SiO2-Fe2O3." Advanced Materials Research 535-537 (June 2012): 2503–6. http://dx.doi.org/10.4028/www.scientific.net/amr.535-537.2503.

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Based on the coexistence theory of slag structure, the activity model of CaO-SiO2-Fe2O3 ternary slag system was established. The effects of Fe2O3 content and basicity on the activities of CaO and 2CaO•SiO2 were investigated. The structure units of Fe2O3 in the molten slag were discussed. The results indicate the slag basicity has a significant influence on the activities of CaO and 2CaO•SiO2. The activity of CaO increases with increasing slag basicity, while the activity of 2CaO•SiO2 increases with the increasing of slag basicity when the basicity is less than 1.8, which reaches the maximum value when the basicity is 1.8. In another word, when the slag basicity exceeds 1.8, the activity of 2CaO•SiO2 decreases with the increasing of slag basicity. In addition, the activities of CaO and 2CaO•SiO2 can be decreased by Fe2O3. Moreover, when the slag basicity is higher than 2.0, the activity of 2CaO•SiO2 increases slightly with the increasing of Fe2O3 content. The main structure units of Fe2O3 in molten slag are closely related to the slag basicity.
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2

Yokokawa, Toshio, Takashi Maekawa, and Nozomu Uchida. "Optical basicity." Bulletin of the Japan Institute of Metals 25, no. 1 (1986): 3–7. http://dx.doi.org/10.2320/materia1962.25.3.

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3

ISAENKO, G. E., D. A. KOVALEV, G. A. NECHKIN, D. A. CHERNAVIN, and V. A. KOBELEV. "EFFECT OF BASICITY ON COMPLEX METALLURGICAL PROPERTIES OF SINTER." Ferrous Metallurgy. Bulletin of Scientific , Technical and Economic Information 78, no. 2 (March 14, 2022): 121–28. http://dx.doi.org/10.32339/0135-5910-2022-2-121-128.

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Metallurgical properties of sinter have a significant influence on its basicity. The dependence of cold and hot strength, softening point, reducibility and other physical and chemical properties of sinter on basicity was established by studies of many domestic and foreign scientists. However, taking into account essential increase of iron content in concentrate during decrease in silica content as a result of modernization of production in JSC Stoilensky GOK, the estimation of basicity influence on complex properties of sinter produced with the silica usage is actual. The results of laboratory research at Novolipetsk Iron and Steel Works with the purpose of study of sinter basicity influence on sintering process indexes, strength and high-temperature properties, including filterability of smelting products through the coke baffle are presented. The sinters of different basicity were produced in the laboratory conditions by sintering based on concentrate of Stoilensky GOK with iron content 68,0 %. The basicity of the charge CaO/SiO2 was varied in the range of 1.2‒2.0 units in steps of 0.2 units. In the process of research we selected the optimum rate of solid fuel for each charge from the condition of maximum vertical speed of sintering and sintering strength of sinter. It was found that increasing the basicity of sintering material leads to increasing cold and hot strength, narrowing interval of plastic-viscous state. The maximum vertical sintering rate and maximum specific capacity are reached at basicity 1.6. At basicity of 1.4 the minimum strength of sinter was obtained. It was established, that the sinter reducibility sharply increases at basicity of 1.6 units. With increase in basicity the temperature softening-melting interval (TSMI) of sinter decreases, which characterizes the cohesion zone. The widest TSMI is in sinter with basicity of 1.2, the narrowest – with basicity of 2.0. With increasing basicity of sinter the characteristics of the melt flow through the coke packing increases. The mixture of 55% of sinter with 2.0 basicity and 45% of unfluxed pellets from Stoilensky GOK had the best flow characteristics of the melt products and slag.
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Zeng, Q., J. L. Li, G. J. Ma, and H. Y. Zhu. "Effect of binary basicity on chromium occurrence in stainless steel slag." Journal of Mining and Metallurgy, Section B: Metallurgy 58, no. 1 (2022): 11–18. http://dx.doi.org/10.2298/jmmb210304043z.

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Comprehensive utilization of stainless-steel slag (SSS) is restrained due to the risk of Cr6+ leaching. Based on the studying the microstructure of synthetic slag (SS) containing Cr2O3 with XRD, SEM-EDS, and Image pro, the effect of binary basicity on the chromium occurrence in SSS was investigated. The results indicated that the binary basicity had a significant impact on the properties of spinel crystals. There was a positive correlation between the calcium content in spinel crystals and the SS basicity. The size of spinel crystals varied from large to small and the precipitation occurrence changed with the basicity increase. Furthermore, the chromium occurrences changed with the basicity. The chromium was produced in spinel crystals at lower basicity, but as the basicity increased to 3.0, the chromium precipitated as calcium chromate. In view of the relationship between the chromium leaching behavior and its occurrence, increasing basicity raised the Cr6+ leaching.
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Zhang, Liheng, Zixian Gao, Songtao Yang, Weidong Tang, and Xiangxin Xue. "Effect of Basicity on Sintering Behavior and Metallurgical Properties of High-Chromium Vanadium-Titanium Magnetite." Metals 10, no. 5 (April 27, 2020): 569. http://dx.doi.org/10.3390/met10050569.

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Basicity has an important effect on the behavior of high-chromium vanadium-titanium magnetite (HCVTM) sinter. The effect of basicity on sintering, reduction, and softening-melting properties was investigated in an experiment-scale sinter pot. The results showed that with the basicity increasing from 1.7 to 2.5, the vertical sinter speed, the productivity, the particle size, the reduction disintegration index (RDI), and the reducibility index (RI) increased. The yield increased first and then decreased, while the tumble index (TI) had the opposite trend. The perovskite content increased first and then stabilized, and the silico-ferrite of calcium and aluminum (SFCA) increased from the basicity of 2.3. The HCVTM sinter had a better tendency of the softening behavior with the basicity increase. In addition, the melt droplet comprehensive index S increased, which indicated that the increase in basicity negatively affected the droplet performance. As the basicity increased, the comprehensive index value increased. Considering the adverse effect of basicity on softening-melting properties, the best recommended value is 2.3.
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Volceanov, Adrian. "Basicity or Ionicity – A New Approach for Understanding Glass Properties." Advanced Materials Research 39-40 (April 2008): 129–34. http://dx.doi.org/10.4028/www.scientific.net/amr.39-40.129.

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Basicity of glass is still a challenge in spite of various attempts to measure or calculate it. The values assigned for basicity of glasses, either calculated or experimentally determined, are not always in full agreement with actual facts, and discrepancies among the theoretical ones are not unusual. For instance, SiO2 is described by a single basicity value even if the polymorphs of SiO2 are quite different. Only few attempts were made to face this challenge. Present paper deals with a novel approach on theoretical ionicity / basicity based on electronic energy levels or band structure of solids. Another major adjustment takes into account the possibility of decomposing ionicity of complex chemical bondings into a sum of binary bondings. Considering the distribution of the interbonding angles specific for vitreous systems, it is possible to estimate both a local ionicity (basicity) of bondings and a global (mean) basicity of glass. The variation of basicity (ionicity) with temperature is also presented, this finding being able to open a new view on thermal history of glass considered through chemical character of bondings.
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Wang, Hong Ming, Xiang Zhu, and Gui Rong Li. "Calculation Model of Mass Action Concentration for CaO-B2O3-SiO2 Slag System." Advanced Materials Research 634-638 (January 2013): 3114–17. http://dx.doi.org/10.4028/www.scientific.net/amr.634-638.3114.

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According to the coexistence theory of melted slag structure, a calculation model of mass action concentrations for CaO-B2O3-SiO2 slag system has been established, by which the mass action concentrations of all structure units in CaO-B2O3-SiO2 systems are calculated. The results indicate that the activities of CaO and 2CaO•SiO2 can be decreased effectively by B2O3. Furthermore, when the slag basicity is higher than 2.0, the activity of 2CaO•SiO2 increases firstly and then decreases with the increasing of B2O3 content. The activity of CaO increases with the increasing of slag basicity. When the basicity is less than 2.2, the activity of 2CaO•SiO2 increases with the increase of slag basicity. Moreover, when the basicity is 2.2, the activity of 2CaO•SiO2 reaches the maximum value. In another word, the activity of 2CaO•SiO2 decreases with the increase of slag basicity on the condition that the slag basicity exceeds 2.2. B2O3 exists in the slag in the form of CaO•B2O3, 2CaO•B2O3 and 3CaO•B2O3.
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Li, Jianli, Qiang Zeng, Qiqiang Mou, and Yue Yu. "Effect of Basicity on Precipitation of Spinel Crystals in a CaO-SiO2-MgO-Cr2O3-FeO System." High Temperature Materials and Processes 38, no. 2019 (February 25, 2019): 867–72. http://dx.doi.org/10.1515/htmp-2019-0043.

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AbstractThe comprehensive utilization of stainless steel slag is one of major problems to be solved at “green steelworks”. Precipitation of spinel crystals can effectively detoxify residue. The effect of basicity defined by ω(CaO)/ ω(SiO2) ratio on precipitation of spinel crystals in a CaO-SiO2-MgO-Cr2O3-8 wt% FeO system has been determined with such tools as FactSage 7.1, SEM-EDS, IPP 6.0 and XRD. The FactSage 7.1 results showed that the rate of spinel phase enrichment with chromium was about 98% for the system basicity less than 1.4 and about 78% above this value. The precipitation of solid particles in solution appeared to be significantly influenced by basicity. With its increase the solid phase grew, the liquid one reduced, the particle diffusion was limited, and the growth of spinel crystals was inhibited. The spinel crystal size increased rapidly with decrease of basicity. When basicity increased from 0.6 up to 1.0, the crystal size decreased sharply from 12.30 μm down to 6.22 μm, and the reduction constituted as much as 49.43%. When basicity increased from 1.0 up to 2.2, the spinel crystal size moderately decreased from 6.22 μm down to 4.47 μm. Therefore, reduction of basicity is conducive to spinel crystal enrichment with chromium what appears to be a key factor to control basicity at detoxification of the chromium-containing steel slag.
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Agbodan, Kokou Agbékonyi, Oudjaniyobi Simalou, Gneiny Whad Tchani, and Koffi Jondo. "Etude de l’influence de la basicité sur l’enthalpie de réaction des sels N-méthoxycarbonyl-(oxy)-pyridiniums." International Journal of Biological and Chemical Sciences 14, no. 4 (August 17, 2020): 1489–98. http://dx.doi.org/10.4314/ijbcs.v14i4.26.

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Les hétérocycles sont importants, aussi bien dans les domaines biologique, médicinal et thérapeutique (vitamines, hormones, antibiotiques, etc), que dans le secteur industriel et technologique (inhibiteurs de corrosion, colorants, agents stabilisants, pesticides, herbicides. Les chloroformiates ou chlorocarbonates sont les esters dérivés de l’acide chloroformique. La chimie des N-oxydes hétérocycliques (pyridine et N-oxydes) a connu un important développement au cours des dernières années. L’objectif principal du présent travail est l’étude de l’action du métoxycarbonylchloride sur la pyridine et certains de ses dérivés. Après avoir trouvé les conditions optimales, de nouveaux composés à base de pyridine ont été synthétisés. En remplaçant l’ion chlorure par d’autres ions, les produits synthétisés ont été cristallisés avec un bon rendement. La structure des produits a été caractérisée à l’aide de la spectroscopie infra rouge et la résonnance magnétique nucléaire. Spécifiquement, l’influence de la basicité du noyau hétérocyclique sur les enthalpies de formation des sels produits a été étudiée. En conclusion, la réaction chimique de formation est exothermique avec ΔH° < 0 pour tous les sels étudiés. En utilisant les constantes de Hammett sur le noyau de la pyridine, l’étude a monté que ces chaleurs de réaction dépendent de la basicité du noyau hétérocyclique. En perspective on peut envisager une étude de l’influence de la basicité des différents noyaux pyridiniques sur les effets de conjugaison polaire directe sur le groupe azoté dans les sels N-méthoxycarbonyl-(oxy)-pyridiniums.Mots clés: Pyridine N-Oxyde, chloroformiates, synthèse, constante de Hammett. English Title: Study of the influence of basicity on the enthalpy of reaction of N-methoxycarbonyl- (oxy) -pyridinium salts Heterocycles are important, as well in the biological, medicinal and therapeutic fields (vitamins, hormones, antibiotics, etc.), as in the industrial and technological sector (corrosion inhibitors, dyes, stabilizing agents, pesticides, herbicides). Chloroformates or chlorocarbonates are esters derived from chloroformic acid. The chemistry of heterocyclic N-oxides (pyridine and N-oxides) has experienced significant development in recent years. The main objective of this work is to study the action of metoxycarbonylchloride on pyridine and some of its derivatives. After finding the optimal conditions, new pyridine-based compounds were synthesized. By replacing the chloride ion with other ions, the synthesized products have been crystallized with good yield. Specifically, the influence of the basicity of the heterocyclic nucleus on the enthalpies of salt formation produced has been studied. The enthalpies formation of salt produced have been determined. In conclusion, the chemical reaction of formation is exothermic with ΔH ° < 0 for all the salts studied. Using Hammett's constants on the pyridine nucleus, the study has shown that these reaction heats depend on the basicity of the heterocyclic nucleus. In perspective, we can study the influence of the basicity of the different pyridine rings on the effects of direct polar conjugation on the nitrogen group in the N-methoxycarbonyl- (oxy) -pyridinium salts.Keywords: Pyridine N-Oxide, chloroformates, synthesis, Hammett constant.
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Strandkvist, Ida, Kjell Pålsson, Anton Andersson, Jenny Olofsson, Andreas Lennartsson, Caisa Samuelsson, and Fredrik Engström. "Minimizing Chromium Leaching from Low-Alloy Electric Arc Furnace (EAF) Slag by Adjusting the Basicity and Cooling Rate to Control Brownmillerite Formation." Applied Sciences 10, no. 1 (December 19, 2019): 35. http://dx.doi.org/10.3390/app10010035.

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Brownmillerite is connected to chromium leaching when present in steel slags. To prevent chromium leaching, brownmillerite in slag should be prevented. Two methods for decreasing brownmillerite content in low-alloy electric arc furnace (EAF) slag were investigated: decreasing the basicity and increasing the cooling rate. The methods were tried on both laboratory scale and in full-scale production. In the laboratory scale experiments, chromium leaching decreased as the basicity decreased until brownmillerite was no longer present, slower cooling resulted in increased chromium leaching, and faster cooling decreased chromium leaching. In full-scale production, basicity modified single batches, with a basicity below 2.2, generally leached less chromium than slag batches with higher basicity, thus verifying the correlation between basicity and chromium leaching seen in laboratory scale experiments. The cooling process in the full-scale experiments was achieved either by letting the slag cool by itself in the air or by water spraying. The water-sprayed slag, which cooled faster, had less chromium leaching than the air-cooled slag. The full-scale production experiments confirmed that both decreasing basicity below 2.2 and increasing the rate of cooling could be used to decrease chromium leaching.
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Dissertations / Theses on the topic "Basicity"

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Prior, David V. "Hydrogen-bond basicity." Thesis, University of Surrey, 1988. http://epubs.surrey.ac.uk/847920/.

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A general scale of solute hydrogen-bond basicity has been constructed using a vast body of 1:1 hydrogen-bond equilibrium constants taken from literature. The data is assembled as a series (or set) of log K values for bases measured against a given hydrogen-bond acid in dilute tetrachloromethane solution. 34 such sets have been collected and a computational method regresses the log K data into 34 optimized equations of the form; log K[(set1)] = LA[i]. log K[H][B] + De[i] (1) For each set, the constants (LA and De) characterize the particular reference acid and the log K HB values characterize (and thereby scale) the bases over all sets. Certain acid-base combinations must, however, be excluded from equation 1 and this provides evidence that the log K HB scale is not entirely general towards all reference acids. In the regression procedure, use has been made of the novel observation that the lines represented by equation 1 intersect at a point where log K = log K HB = -1. 1. It is further shown that this condition enables the estimation of 1: 1 hydrogen-bond log K values in tetrachloromethane via equation 2; log K = 0.3421. (log K HA + 1. 1)(log HB + 1. 1) - 1.094 (2) where log K HA is a scale of solute hydrogen-bond acidity. The log K HB scale has been analysed in terms of the two principle factors of basicity according to the method devised by Maria and Gal et al. This analysis is shown to be informative in establishing and interpreting the relationships of log K HB with other basicity-dependent properties. For the most part, the experimental studies undertaken are concerned with a critical examination of the existing methods of determining G and H for 1:1 hydrogen-bond formation. The customary assumption of an exclusive 1:1 model of acid-base association in dilute solution has been tested with respect to the interaction of cyclohexanone with 3,5-dichlorophenol in cyclohexane. Using infrared spectroscopy, evidence for higher complex formation is presented and a method has been developed for determining simultaneously the formation constants of both the 1: 1 (AB) and 2: 1 (A2B) complexes (K1 and K2, respectively). 2:1 complex formation is also shown to interfere significantly with the K and H values obtained from a classical calorimetric titration procedure, limiting its application to hydrogen-bonding studies. For this reason, an improved calorimetric method for the independent determination of 1:1 hydrogen-bond enthalpies has been developed. Application of the devised methods to the interaction of 3,5-dichlorophenol with series of aliphatic ketones and aliphatic ethers in cyclohexane has yielded the values of K1 and K2, together with the thermodynamic parameters (G1, H1 and S1) of 1:1 hydrogen-bond formation. Within each series, the small differences in K1 and H1 resulting from the very subtle structural variations in the base component are discussed in terms of electronic and steric effects. The values of K1 and K2 are found to be consistent with a theoretically derived equation predicting a linear relationship between log K1 and log K2, and the values of H1 are used to critically appraise the validity of the Badger-Bauer relationship.
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Lee, Sze Chung. "The acidity and basicity of the atmosphere in Hong Kong /." access abstract and table of contents access full-text, 2006. http://libweb.cityu.edu.hk/cgi-bin/ezdb/thesis.pl?phd-bch-b21471411a.pdf.

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Thesis (Ph.D.)--City University of Hong Kong, 2006.
"Submitted to Department of Biology and Chemistry in partial fulfillment of the requirements for the degree of Doctor of Philosophy" Includes bibliographical references.
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López, Fernández Xavier. "Theoretical Study of the Basicity and the Redox Properties of Heteropolyanions." Doctoral thesis, Universitat Rovira i Virgili, 2003. http://hdl.handle.net/10803/9069.

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La tesi que porta per títol "Theoretical Study of the Basicity and the Redox Properties of Heteropolyanions" ofereix informació complementària a la comunitat científica relacionada amb la química de coordinació amb metalls de transició en general, i particularment a experts en òxids metàl·lics d'elevada nuclearitat, o polioxometal·lats (POMs). Els POMs poden encapsular selectivament espècies iòniques i catalitzar força reaccions orgàniques, també són agents blanquejadors de la polpa de fusta respectuosos amb el medi ambient, funcionen com a membranes, sensors, etc. En el futur, podrien ser aplicats amb èxit en medecina ja que estan sent testats com a agents antivirals. La llista de possibles aplicacions és interminable. Sigui com sigui, molts grups estan treballant per explotar les propietats d'aquests òxids metàl·lics. Per tant, un coneixement acurat de les propietats fonamentals dels POMs és necessari si els experimentalistes volen desenvolupar noves tecnologies.
La pràctica totalitat dels resultats presentats en la memòria han estat obtinguts amb mètodes de càlcul mecano-quàntics d'alt nivell. La tècnica més àmpliament utilitzada ha estat el mètode relacionat amb la teoria del funcional de la densitat. Aquesta eina, d'ús rutinari des de fa uns pocs anys, s'ha convertit en la preferida per al càlcul de sistemes de gran mida com els POMs. Els principals temes abordats en aquest treball estan relacionats amb l'estructura electrònica d'alguns heteropolianions (HPAs). Aquests es caracteritzen per posseir dos tipus estructurals d'àtoms a part dels lligands oxo: el(s) central(s) i els perifèrics. Dintre d'aquest subgrup dels POMs, s'han investigat les propietats de les dues estructures més comuns: l'anió de Keggin (XM12O40n) i el de WellsDawson (X2M18O62m), així com alguns derivats. Han estat estudiades sèries amb diferents metalls perifèrics (anomenats addenda), metalls centrals (heteroàtoms), isòmers i estructures, de manera que s'han traçat conclusions valuoses i extrapolables a altres sistemes no estudiats. Aquesta classe de POMs presenta una seqüència d'orbitals moleculars peculiar. Els seus orbitals frontera han estat analitzats detalladament per un grup ampli de compostos. S'ha posat especial èmfasi en conèixer la relació entre els orbitals metàl·lics (normalment buits) i les propietats redox dels HPAs. Un dels èxits del treball ha estat explicar de forma inequívoca i general les tendències en els potencials de reducció segons la composició química d'una espècie, així com el comportament dels electrons metàl·lics―(des)localització. Val a dir que, en la gran majoria dels casos, s'ha trobat una concordància molt bona amb les dades experimentals.
El segon gran tema abordat en la tesi és la basicitat dels HPAs. En un compost tipus XxMmOyn existeixen diverses posicions oxo, les quals no sempre són equivalents químicament. La seva basicitat pot ésser, doncs, diferent. Un estudi realitzat sobre una sèrie de compostos amb metalls mesclats ha donat escales relatives de basicitat, estimades a partir de la funció potencial electrostàtic, així com a partir d'energies de protonació. S'ha mostrat que els lligands oxo bicoordinats a metalls solen ser els més bàsics, mentre que els oxígens terminals són, generalment, els menys bàsics. Els processos de dimerització en anions de Keggin solen tenir lloc en medi àcid. Aquests passen per una protonació dels monòmers i s´han abordat en dos casos. L'objectiu era mostrar possibles mecanismes de reacció del procés.
El tractament teòric dels POMs és encara en la seva etapa inicial, probablement per les dificultats intrínseques associades al càlcul d'aquestes espècies. Aquestes són, des del punt de vista computacional, molècules grans. A més, degut a que són òxids de metalls de transició, acostumen a ser anions altament carregats amb, de vegades, estats electrònics de capa oberta. Els resultats recopilats en la tesi són una prova de que el DFT ha estat hàbilment aplicat a l'estudi dels POMs.
The thesis titled "Theoretical Study of the Basicity and the Redox Properties of Heteropolyanions" offers complementary information to the scientific community concerned to coordination chemistry with transition metals in general, and particularly to experts in high-nuclearity metal oxide compounds. They are the so-called polyoxometalates (POMs). POM species can encapsulate selectively some ionic species as well as catalyse many organic reactions. They are also environmentally-friendly wood pulp bleaching agents, they work as membranes, sensors, etc. In the close future, they could be successfully applied to medicine since they were tested as antiviral agents. The full list of possible applications is endless. Be that as it may, many groups are working with the aim of exploiting the properties of these metal oxides. Thus, an accurate knowledge of their fundamental properties is necessary if experimentalists are to develop new POM-related technologies.
The great majority of the results presented in the thesis were obtained by means of high-performance quantum-mechanics computational methods. The most amply utilised tool in this study was the method derived from the density function theory. This tool, only recently utilised routinely, has arisen as the preferred one for computing molecular systems of large size as POMs are. The main topics studied in this work are related to the electronic structure of some heteropolyanions (HPAs). They are characterised by possessing two structural types of atoms, a part from oxo ligands: the central and the peripheral atoms. Within this subset of POMs, the two most common structures were studied: the Keggin (XM12O40n) and the WellsDawson (X2M18O62m) anions, and some of their derivatives, as well. Large series of compounds with varying peripheral atoms (also known as addenda), central metals (heteroatoms), isomers and frameworks, so that we traced valuable conclusions, extrapolable to other systems not studied here. This class of POMs features a particular molecular orbitals sequence. Their frontier orbitals were carefully analysed for a wide set of compounds. We especially stressed the connection between the metal orbitals (normally empty) and the redox properties of HPAs. One of the successes of the work was to explain unequivocally and in a general way the trends in the reduction potentials depending on the chemical composition of a given species, as well as the behaviour of metal electrons―(de)localisation. It is worth noting that, in virtually all cases, we found a fair accordance of our results with experimental data.
The second great topic studied in the thesis is the basicity of HPAs. In a compound like XxMmOyn there exist different oxo positions which are not always chemically equivalent. Their basicity might be, then, different. The study carried out for a series of mixed-addenda molecules gives relative basicity scales, estimated from the electrostatic potential function and from protonation energies. It has been showed that the oxo ligands coordinated to two metals are more basic than terminal position, which in general are the least basic. The dimerisation processes in Keggin anions take place, normally, in acidic media. They occur after protonation of the monomers and were investigated for two cases. The goal was to show possible reaction mechanisms for the process.
The theoretical treatment of POMs is still in its initial steps, probably due to the intrinsic difficulties associated to the calculation of such species. They are, from a computational point of view, large molecules. In addition, because they are transition-metal oxides, they are highly charged anions that, sometimes, display open-shell electronic states. The compilation of results of the thesis is a proof that the DFT have been skilfully applpied to the study of POMs.
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4

Blignaut, Annalie. "Influence of basicity in Fischer-Tropsch synthesis over supported iron-based catalysts." Master's thesis, University of Cape Town, 2007. http://hdl.handle.net/11427/7477.

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Abstract:
Includes bibliographical references (leaves 115-124).
The Fischer-Tropsch synthesis catalyzed by iron is a well-established process for the production of synthetic fuels, waxes and high-value chemicals, such as α-olefins. A draw-back of the currently used iron-based catalysts is their short lifetime, caused by sintering and particle break-up. These disadvantages might be overcome by utilizing a supported iron-based catalyst. However, supported iron Fischer-Tropsch synthesis, which has been tested up to now, show a high methane selectivity. This might be caused by a lack of alkali near the catalytic site, which can be alleviated by using a basic support. Classical basic supports such as CaO and MgO will react with CO2 (a major by-product in iron-catalyzed Fischer-Tropsch synthesis) yielding carbonates and can therefore not be used, since the formation of carbonates will result in a large particle expansion. An alternative would be to generate a silica-based basic support by attaching basic groups to the silica. In this study iron Fischer-Tropsch catalysts supported on silica were tested for conversion of synthesis gas to hydrocarbon products. Silica was modified with aminopropyltriethoxysilane (APTeS) by impregnation followed by calcination to provide basic surface groups onto the silica surface. The CHN analysis and IR-analysis indicate the presence of amine groups in the APTeS-modified silica. The pore radius distribution of silica is slightly shifted towards higher pore radii in comparison to APTeS-modified silica. It might thus be stated that aminopropyltriethoxysilane covers the pore walls and does not seem to result in pore blockage. Thermal gravimetric analysis indicates that the thermal stability of APTeS-modified silica is low. A major difference between silica and APTeS-modified silica was their zeta-potential. Whereas the surface of silica is mainly negatively charged in the pH-range of interest during impregnation, the surface of APTeS-modified silica is mainly positively charged. This is attributed to the presence of amine groups on the surface. Iron was brought onto the support by impregnation. The surface modification of silica with APTeS seems to be destroyed upon calcination of the impregnated catalysts. The iron phase in the calcined iron catalyst supported on silica catalysts is mainly hematite (Fe203), whereas the iron phase in the calcined iron catalyst supported on APTeS-modified silica catalysts is mainly iron oxide hydroxide FeOOH. The presence of basic amine groups may favour the formation of FeOOH crystallites during the impregnation/calcination on the APTeS-modified silica. The FeOOH-crystallites on the APTeS-modified silica support are typically smaller than the Fe203 crystallites on silica. The maximum catalytic activity is obtained at 0.01 mol K I mol Fe for the iron catalyst supported on silica and at 0.02 mol K I mol Fe for the APTeS-modified catalyst, indicating the optimum potassium loading. The difference in the optimum potassium loading might be linked to the smaller crystallite sizes obtained with the APTeS-modified catalyst. All the potassium promoted catalysts show a lower methane selectivity compared to the 0 K iron catalyst supported on silica and the 0 K iron catalyst supported on APTeS-modified silica. The 1-olefin and n-olefin content in the fraction of linear hydrocarbons increase with increasing potassium loading over all the iron catalyst supported on silica promoted with potassium except for the catalysts 0.005 K and 0.01 K. Increasing potassium content on the catalyst resulted in higher 1-olefin content in the fraction of linear olefins. The trend suggests that potassium promotion suppresses secondary double bond isomerisation of 1-0lefin into internal olefins. The high degree of branching obtained with the 0.005 K catalyst and the 0.01 K catalyst, is characteristic of weak alkali promotion. The iron catalysts supported on APTeS-modified silica indicate an increase in the degree of branching with increasing potassium content.
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An, Feng [Verfasser], and Herbert [Akademischer Betreuer] Mayr. "Reactivity and basicity: insight into organocatalysis by secondary amines / Feng An ; Betreuer: Herbert Mayr." München : Universitätsbibliothek der Ludwig-Maximilians-Universität, 2019. http://d-nb.info/1203066961/34.

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Chen, Yao-Jung. "Secondary amine catalyzed-oximation of cyclopentanone and basicity and reactivity of 1-azabicyclo[2.2.1]heptane /." The Ohio State University, 1986. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487265555441794.

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Green, Anthony James. "Computation of hydrogen bond basicity as a descriptor in bioisosterism : a quantum chemical topology perspective." Thesis, University of Manchester, 2013. https://www.research.manchester.ac.uk/portal/en/theses/computation-of-hydrogen-bond-basicity-as-a-descriptor-in-bioisosterism-a-quantum-chemical-topology-perspective(068da139-48b0-4881-a131-5c281fd4af8a).html.

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Hydrogen bonding is a regularly occurring non covalent interaction in biological systems. Hydrogen bonding can influence a drug’s interaction with its target. It is therefore important to practically measure the relative strengths of hydrogen bonds. Hydrogen bond basicity is a measure of a hydrogen bond acceptor’s capacity to accept hydrogen bonds. There are many hydrogen bond basicity scales. However, the pKBHX scale is claimed to be the most relevant to medicinal chemists because it gives a thermodynamically deducible values for each site in polyfunctional bases. A computed property, the change in energy of the hydrogen bond donor hydrogen bond atom ΔE(H), derived from the quantum theory of atoms in molecules has been found to correlate strongly with pKBHX values for OH and NH hydrogen bond donors. In particular, R2 values of 0.95 and 0.97 have been found when methanol and methylamine respectively are used as hydrogen bond donors. The property ΔE(H) has also been successfully used to predict the pKBHX values of an external data set and the values of polyfunctional bases. The strength of the correlations are not dramatically affected by using scaled down fragments of bases, or by relaxing the convergence criteria during the geometry optimisation step of calculations. The relationship between ΔE(H) and pKBHX has been found to break down for tertiary amines, and more generally for strong proton acceptors with pKBH+ values greater than 6. The successful pKBHX prediction model was, however, unsuccessful in predicting drug binding data and pKBHX values of bases that accept two separate hydrogen bonds. At this moment in time both the reason why the relationship between pKBHX and ΔE(H) is present and then breaks down for strong proton acceptors is unfortunately unknown.
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Melang, Me Nze Vanessa. "Préparation de nouveaux matériaux pour l'élimination catalytique des composés organiques volatils." Thesis, Poitiers, 2016. http://www.theses.fr/2016POIT2272/document.

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Cette étude concerne la préparation de nouveaux matériaux pour l'élimination catalytique d'un composé organique volatil (COV) : l'acide acétique. La décomposition de cette molécule gazeuse conduit à la formation de produits nocifs tels que le CO2, l'acétone et le formaldéhyde. En présence d'oxygène, des études antérieures ont mis en évidence le caractère réfractaire de l'acide acétique en milieux aqueux. En phase gaz, la dégradation de la molécule est améliorée en présence de catalyseurs basiques et réductibles tels que les oxydes mixtes MgAl. Ces matériaux ont été synthétisés via les méthodes co-précipitation (cp) et sol-gel (sg). Sur chaque catalyseur, du cérium est déposé en surface afin d'améliorer les propriétés réductrices initiales. Les échantillons MgAlCey_cp et MgAlCey_sg (y : 0,03% ; 0,07% ; 0,14% molaire) ont montré une augmentation de la capacité de stockage de l'oxygène (CSO) et du nombre de sites basiques forts dues à la multiplicité des espèces oxygènes (O22-, O2- et/ou O2-) de surface provenant de la cérine (CeO2). En effet, la basicité et la CSO des matériaux ont augmenté pour les catalyseurs MgAlCey_sg tandis que pour MgAlCey_cp un effet de synergie apparait. La réductibilité des solides semble être indépendante du mode de préparation initial. En revanche, le nombre de sites basiques est supérieur pour les catalyseurs MgAlCey_cp par rapport à MgAlCey_sg. Cette basicité accrue des catalyseurs co-précipités leur confère une activité supérieure mais limitée par la formation supposée de carbonates au cours de la réaction d'oxydation de l'acide acétique. Hormis la cérine, la meilleure activité est obtenue par les matériaux MgAlCe0,14_cp et MgAlCe0,14_sg
This work is devoted to the preparation of the new materials for the catalytic removal of volatile organic compound (VOC) : acetic acid. Decomposition of this gaseous molecule generate dangerous products such as CO2, acetone and formaldehyde. Removing acetic acid in aqueous phase is more difficult than gas phase. In fact, the presence of basic and redox catalysts like mixed oxides MgAl improve the oxidation of acetic acid reaction. This catalysts were prepared by co-precipitation and sol-gel methods. On each catalyst, cerium is deposited on the surface in order to improve their reducibility. MgAlCey_cp and MgAlCey_sg catalysts (y : 0.03% ; 0.07% ; 0.14% molar) have shown the increase of oxygen storage capacity (OSC) and number of strong basic sites because of various oxygen species (O22-, O2- and/or O2-) located on the surface of the materials and provided by ceria (CeO2). In fact, oxygen storage capacity of these catalysts is increased for MgAlCey_sg whereas a synergy effect appears for MgAlCey_cp. The results have shown that the reducibility of the catalysts is not related to the initial preparation method. However, basicity of MgAlCey_cp catalysts is higher than MgAlCey_sg. This basicity gives a high activity to co-precipitated catalysts which is limited by possible formation of carbonates during the oxidation reaction of acetic acid. Except for ceria, the best activity is obtained by MgAlCe0.14_cp and MgAlCe0.14_sg catalysts
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Luo, Zhaohui. "GC/FT-ICR Mass Spectral Analysis of Complex Mixtures: A Multidimensional Approach for Online Gas Phase Basicity Measurements." Fogler Library, University of Maine, 2006. http://www.library.umaine.edu/theses/pdf/LuoZX2006.pdf.

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Mayer, Robert Josef [Verfasser], and Armin [Akademischer Betreuer] Ofial. "Reactivity of oxygen and sulfur nucleophiles and basicity scales toward heteroatom Lewis acids / Robert Josef Mayer ; Betreuer: Armin Ofial." München : Universitätsbibliothek der Ludwig-Maximilians-Universität, 2020. http://d-nb.info/1236846087/34.

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Books on the topic "Basicity"

1

A, Auroux, ed. Acidity and basicity. Heidelberg: Springer, 2008.

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Fraissard, Jacques, and Leonidas Petrakis, eds. Acidity and Basicity of Solids. Dordrecht: Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-011-0986-4.

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Jean-François, Gal, ed. Lewis basicity and affinity scales: Data and measurement. Hoboken, N.J: Wiley, 2009.

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Laurence, Christian. Lewis basicity and affinity scales: Data and measurement. Hoboken, N.J: Wiley, 2009.

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Laurence, Christian. Lewis basicity and affinity scales: Data and measurement. Hoboken, N.J: Wiley, 2009.

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Laurence, Christian. Lewis basicity and affinity scales: Data and measurement. Chichester, West Sussex, U.K: John Wiley, 2010.

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Acids and bases. NY: Crabtree Pub. Co., 2009.

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K, Tanaabe, and United States. National Aeronautics and Space Administration., eds. A new method of determining acid base strength distribution and a new acidity-basicity scale for solid catalysts: The strongest point, Ho. Washington, D.C: National Aeronautics and Space Administration, 1988.

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Acidity and Basicity. Berlin, Heidelberg: Springer Berlin Heidelberg, 2008. http://dx.doi.org/10.1007/978-3-540-73964-7.

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Springer. Acidity and Basicity. Springer, 2008.

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Book chapters on the topic "Basicity"

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Auroux, Aline. "Acidity and Basicity: Determination by Adsorption Microcalorimetry." In Acidity and Basicity, 45–152. Berlin, Heidelberg: Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/3829_008.

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Garrone, Edoardo, and François Fajula. "Acidity and Basicity of Ordered Silica-based Mesoporous Materials." In Acidity and Basicity, 213–67. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/3829_2007_015.

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Brunner, Eike, and Harry Pfeifer. "NMR Spectroscopic Techniques for Determining Acidity and Basicity." In Acidity and Basicity, 1–43. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/3829_2007_016.

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Lercher, Johannes A., Andreas Jentys, and Axel Brait. "Catalytic Test Reactions for Probing the Acidity and Basicity of Zeolites." In Acidity and Basicity, 153–212. Berlin, Heidelberg: Springer Berlin Heidelberg, 2008. http://dx.doi.org/10.1007/3829_2007_017.

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Barthomeuf, Denise. "Basicity in Zeolites." In Acidity and Basicity of Solids, 181–97. Dordrecht: Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-011-0986-4_7.

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Gal, Jean-François. "Thermodynamic Treatments of Lewis Basicity." In Lewis Base Catalysis in Organic Synthesis, 55–84. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2016. http://dx.doi.org/10.1002/9783527675142.ch3.

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Chenguang, Bai, and Xu Kuangdi. "Basicity and Acidity of Slag." In The ECPH Encyclopedia of Mining and Metallurgy, 1–2. Singapore: Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-19-0740-1_1148-1.

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Schofield, H., and J. Dwyer. "Historical Perspectives of Acidity and Basicity. Part 1: 4000 B.C. – 1800 A.D." In Acidity and Basicity of Solids, 1–12. Dordrecht: Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-011-0986-4_1.

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Moffat, J. B. "The Acidity and Basicity of Solids: Intrinsic Properties of the Surface, Its Structure and Composition." In Acidity and Basicity of Solids, 237–54. Dordrecht: Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-011-0986-4_10.

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Pfeifer, Harry. "Characterization of Brönsted and Lewis Acidity by Nuclear Magnetic Resonance Spectroscopy." In Acidity and Basicity of Solids, 255–77. Dordrecht: Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-011-0986-4_11.

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Conference papers on the topic "Basicity"

1

Jang, Taehyung, Sebok Lee, and Yoonsoo Pang. "Excited-state Proton Transfer Dynamics of Photoacids Confined inside the Reverse Micelles." In Frontiers in Optics. Washington, D.C.: Optica Publishing Group, 2022. http://dx.doi.org/10.1364/fio.2022.jw5a.86.

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Excited-state proton transfer dynamics of photoacids becomes independent on the solvent basicity when confined in the small reverse micelles. Deprotonation and recombination dynamics of photoacids depend on the micelle size with the water and methanol cores.
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Utelbayeva, Madina B., and Kuralay A. Baiseitova. "About basicity of the eigenfunctions of the operator −u′″(−x)." In INTERNATIONAL CONFERENCE ON ANALYSIS AND APPLIED MATHEMATICS (ICAAM 2016). Author(s), 2016. http://dx.doi.org/10.1063/1.4959718.

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Choi, W. K., P. S. Song, B. Y. Min, W. Z. Oh, and C. H. Jung. "Melting Characteristics of the Stainless Steel Generated From the Uranium Conversion Plant." In The 11th International Conference on Environmental Remediation and Radioactive Waste Management. ASMEDC, 2007. http://dx.doi.org/10.1115/icem2007-7159.

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The partition ratio of cerium (Ce) and uranium (U) in the ingot, slag and dust phases has been investigated for the effect of the slag type, slag concentration and basicity in an electric arc melting process. An electric arc furnace (EAF) was used to melt the stainless steel wastes, simulated by uranium oxide and the real wastes from the uranium conversion plant in Korea Atomic Energy Research Institute (KAERI). The composition of the slag former used to capture the contaminants such as uranium, cerium, and cesium during the melt decontamination process generally consisted of silica (SiO2), calcium oxide (CaO) and aluminum oxide (Al2O3). Also, Calcium fluoride (CaF2), nickel oxide (NiO), and ferric oxide (Fe2O3) were added to provide an increase in the slag fluidity and oxidative potential. Cerium was used as a surrogate for the uranium because the thermochemical and physical properties of cerium are very similar to those of uranium. Cerium was removed from the ingot phase to slag phase by up to 99% in this study. The absorption ratio of cerium was increased with an increase of the amount of the slag former. And the maximum removal of cerium occurred when the basicity index of the slag former was 0.82. The natural uranium (UO2) was partitioned from the ingot phase to the slag phase by up to 95%. The absorption of the natural uranium was considerably dependent on the basicity index of the slag former and the composition of the slag former. The optimum condition for the removal of the uranium was about 1.5 for the basicity index and 15wt% of the slag former. According to the increase of the amount of slag former, the absorption of uranium oxide in the slag phase was linearly increased due to an increase of its capacity to capture uranium oxide within the slag phase. Through experiments with various slag formers, we verified that the slag formers containing calcium fluoride (CaF2) and a high amount of silica were more effective for a melt decontamination of stainless steel wastes contaminated with uranium. During the melting tests with stainless steel wastes from the uranium conversion plant (UCP) in KAERI, we found that the results of the uranium decontamination were very similar to those of the uranium oxide from the melting of stimulated metal wastes.
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Kaur, G., Amjotkaur, O. P. Pandey, and Vishal Kumar. "Optical basicity and polarizability for copper-zinc doped sol-gel glasses." In INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC 2015): Proceeding of International Conference on Condensed Matter and Applied Physics. Author(s), 2016. http://dx.doi.org/10.1063/1.4946251.

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Fu, Jinxiang, Haiqiu Liu, Xiangqing Ren, and Man Peng. "Partial Nitrification Regulated by Basicity in Low C/N Ratio Wastewater." In 2011 Second International Conference on Digital Manufacturing and Automation (ICDMA). IEEE, 2011. http://dx.doi.org/10.1109/icdma.2011.208.

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Ayad, Zahraa, Hussein Q. Hussein, and Ban A. Al-Tabbakh. "Synthesis and characterization of high silica HY zeolite by basicity reduction." In 2ND INTERNATIONAL CONFERENCE ON MATERIALS ENGINEERING & SCIENCE (IConMEAS 2019). AIP Publishing, 2020. http://dx.doi.org/10.1063/5.0000278.

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Kung, Steven C. "Comparison of Coal-Ash Corrosion Resistance of Alloys Exposed to Advanced Air-Coal and Oxy-Coal Combustion Environments." In AM-EPRI 2013, edited by D. Gandy and J. Shingledecker. ASM International, 2013. http://dx.doi.org/10.31399/asm.cp.am-epri-2013p0863.

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Abstract A combined pilot-scale combustion test and long-term laboratory study investigated the impact of oxy-firing on corrosion in coal-fired boilers. Four coals were burned under both air and oxy-firing conditions with identical heat input, with oxy-firing using flue gas recirculation unlike air-firing. Despite higher SO2 and HCl concentrations in oxy-firing, laboratory tests showed no increase in corrosion rates compared to air-firing. This is attributed to several factors: (1) Reduced diffusion: High CO2 in oxy-firing densified the gas phase, leading to slower diffusion of corrosive species within the deposit. (2) Lower initial sulfate: Oxy-fired deposits initially contained less sulfate, a key hot corrosion culprit, due to the presence of carbonate. (3) Reduced basicity: CO2 and HCl reduced the basicity of sulfate melts, leading to decreased dissolution of metal oxides and mitigating hot corrosion. (4) Limited carbonate/chloride formation: The formation of less corrosive carbonate and chloride solutes was restricted by low O2 and SO3 near the metal surface. These findings suggest that oxy-firing may not pose a greater corrosion risk than air-firing for boiler materials.
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Shen, Ming-gang, Xing Wang, and Xiao-lei Zhu. "Experimental study on high basicity lime fine powder fast-melting refining slag." In Environment (ICMREE). IEEE, 2011. http://dx.doi.org/10.1109/icmree.2011.5930683.

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Suharno, Bambang, Adi Noegroho, Deni Ferdian, and Fajar Nurjaman. "Effect of basicity on ferromanganese production from beneficiated low-grade manganese ore." In PROCEEDINGS OF THE 1ST INTERNATIONAL PROCESS METALLURGY CONFERENCE (IPMC 2016). Author(s), 2017. http://dx.doi.org/10.1063/1.4974423.

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Li, H., J. Liu, H. Ning, K. Xiangtao, J. Yanan, and T. Zhihong. "Effect of Basicity on the Phase Composition and Recycling of Steel Slag." In AISTech 2022 Proceedings of the Iron and Steel Technology Conference. AIST, 2022. http://dx.doi.org/10.33313/386/195.

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Reports on the topic "Basicity"

1

Rodriguez, Carmen P., John S. McCloy, M. J. Schweiger, Jarrod V. Crum, and Abigail E. Winschell. Optical Basicity and Nepheline Crystallization in High Alumina Glasses. Office of Scientific and Technical Information (OSTI), February 2011. http://dx.doi.org/10.2172/1019213.

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Miamee, A. G., and M. Pourahmadi. Degenerate Multivariate Stationary Processes: Basicity, Past and Future, and Autoregressive Representation. Fort Belvoir, VA: Defense Technical Information Center, May 1985. http://dx.doi.org/10.21236/ada158879.

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McQuaid, Michael J. Computationally Based Measures of Amine Azide Basicity and Their Correlation With Hypergolic Ignition Delays. Fort Belvoir, VA: Defense Technical Information Center, December 2003. http://dx.doi.org/10.21236/ada420016.

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