Готові списки джерел за темами / Phase equilibria modelling

Добірка наукової літератури з теми "Phase equilibria modelling"

Автор: Grafiati
Опубліковано: 10 грудня 2022
Оновлено: 28 січня 2023

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Статті в журналах з теми "Phase equilibria modelling"

1

Deiters, Ulrich K. "Modelling Supercritical Phase Equilibria: Problems and Pitfalls." Periodica Polytechnica Chemical Engineering 63, no. 2 (March 18, 2019): 261–69. http://dx.doi.org/10.3311/ppch.12757.

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This article addresses some recurring difficulties and problems of computing phase equilibria involving supercritical fluid phases. These difficulties prevent a full automatization of thermodynamic calculations and require human interference. Examples are the wrong interpretation of experimental data, phase inversion phenomena, or overlooking phases. While none of these insights are knew, publications dealing with them are scattered and sometimes hard to obtain. This article gives a short overview over some of the most common difficulties and pitfalls.
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2

Onderka, B., A. Dębski, and W. Gąsior. "Thermodynamic Assessment Of The Bi-In-Zn System." Archives of Metallurgy and Materials 60, no. 2 (June 1, 2015): 567–75. http://dx.doi.org/10.1515/amm-2015-0175.

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Abstract A thermodynamic description of the entire ternary Bi-In-Zn system was obtained by the CALPHAD modelling of the Gibbs energy of the liquid phase. The experimental data on the phase equilibria and the thermodynamic properties published and complemented by the authors’ own experiments were taken into account. In order to verify the phase equilibria in the Bi-In-Zn system, 15 different samples were studied in the temperature range of 300-900 K by the DTA technique during heating and cooling cycles. Coexisting phases and their composition were analyzed by the SEM and EDX techniques for 9 distinct samples after their thermal equilibration at 373 K and 473 K. Assessment and selected phase equilibrium calculations were performed with ThermoCalc and Pandat softwares, and compared with experimental data. The obtained results reproduce well the experimental data on both the phase equilibria and the thermodynamic properties in the optimized system.
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3

Ghazi, Hala, Francois James, and Hélène Mathis. "Vapour-liquid phase transition and metastability." ESAIM: Proceedings and Surveys 66 (2019): 22–41. http://dx.doi.org/10.1051/proc/201966002.

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The paper deals with the modelling of the relaxation processes towards thermodynamic equilibrium in a liquid-vapour isothermal mixture. Focusing on the van der Waals equation of state, we construct a constrained optimization problem using Gibbs' formalism and characterize all possible equilibria: coexistence states, pure phases and metastable states. Coupling with time evolution, we develop a dynamical system whose equilibria coincide with the minimizers of the optimization problem. Eventually we consider the coupling with hydrodynamics and use the dynamical system as a relaxation source terms in an Euler-type system. Numerical results illustrate the ability of the whole model to depict coexistence and metastable states as well.
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4

Shubin, A. B., and K. Y. Shunyaev. "MnO-C Interaction – Thermodynamic Modelling of Phase Equilibria." Defect and Diffusion Forum 273-276 (February 2008): 632–36. http://dx.doi.org/10.4028/www.scientific.net/ddf.273-276.632.

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The interaction between manganese(II) oxide and carbon in powder mixtures may give manganese carbides, condensed(c) and gaseous(g) manganese at different temperatures and pressures. The initial assumptions and results of thermodynamic modelling of this interaction in the temperature range 1600-2100 K at the pressures 0.1-1.0 MPa are presented in this paper.
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5

Lototsky, M. V., V. A. Yartys, V. S. Marinin, and N. M. Lototsky. "Modelling of phase equilibria in metal–hydrogen systems." Journal of Alloys and Compounds 356-357 (August 2003): 27–31. http://dx.doi.org/10.1016/s0925-8388(03)00095-1.

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6

Achar, D. R. G., R. Munoz-Arroyo, L. Singheiser, and W. J. Quadakkers. "Modelling of phase equilibria in MCrAlY coating systems." Surface and Coatings Technology 187, no. 2-3 (October 2004): 272–83. http://dx.doi.org/10.1016/j.surfcoat.2004.02.018.

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7

Teja, Amyn S. "Modelling phase equilibria: thermodynamic background and practical tools." Chemical Engineering Science 48, no. 18 (September 1993): 3321. http://dx.doi.org/10.1016/0009-2509(93)80216-d.

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8

Drápala, Jaromír, Petr Kubíček, J. Vřeštál, and Monika Losertová. "Study of Reaction Diffusivity in the Copper–Indium–Tin Ternary System." Defect and Diffusion Forum 263 (March 2007): 231–36. http://dx.doi.org/10.4028/www.scientific.net/ddf.263.231.

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Interaction of lead-free solders with copper substrate represents an important phenomenon in the issue of reliability of solder joints. New experimental data describing phase equilibria in the Cu-In-Sn system after long-time diffusion annealing at the 400 °C/50 hours, 600 °C/310 hours and 600 °C/48 hours will be presented. The composition of solders was: 100 % Sn, 75 % Sn + 25 % In, 50 % Sn + 50 % In, 25 % Sn + 75 % In, 100 % In. The fast quenching method was employed to freeze thermodynamic equilibrium after annealing, followed by metallography, microhardness measurements, SEM (Scanning Electron Microscope) and WDX (Wave Dispersive X-ray) analysis. New phase equilibrium data, together with the data from literature, represent the best existing experimental description of phase equilibria in the system in question. The obtained experimental results of the phase equilibria were compared with the thermodynamic modelling by the CALPHAD (Calculation of Phase Diagrams) method and with other authors.
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9

Baciocchi, R., A. Chiavola, and R. Gavasci. "Ion exchange equilibria of arsenic in the presence of high sulphate and nitrate concentrations." Water Supply 5, no. 5 (December 1, 2005): 67–74. http://dx.doi.org/10.2166/ws.2005.0040.

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The aim of this work was to develop a quantitative description of the ion exchange equilibria of arsenic on a strong anionic resin, in the presence of nitrates and sulphates. First, the ion exchange equilibrium data of As(V) and NO3− on a strong anionic resin in chloride form were obtained and described with a model based on the mass action law. Namely, assuming ideal behaviour for both solution and resin phase, the thermodynamic constant of the As(V)/Cl− and NO3−/Cl− ion exchange equilibria were estimated by fitting of experimental data. Then, these equilibrium constants were used to predict the ion exchange behaviour of the ternary system As(V)/NO3−/Cl−, providing a rather good agreement with experimental results. The ion exchange equilibria involving sulphate ions were also studied, showing a very high affinity to the resin phase. This behaviour did not allow a quantitative robust modelling of the equilibrium pattern. The results discussed in this paper represent a first step toward the development of a comprehensive modelling of the ion exchange process for the removal of As(V) from surface and groundwater in the presence of competitive, naturally occurring anions.
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10

Yakymchuk, C., M. Brown, C. Clark, F. J. Korhonen, P. M. Piccoli, C. S. Siddoway, R. J. M. Taylor, and J. D. Vervoort. "Decoding polyphase migmatites using geochronology and phase equilibria modelling." Journal of Metamorphic Geology 33, no. 2 (December 29, 2014): 203–30. http://dx.doi.org/10.1111/jmg.12117.

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Більше джерел

Дисертації з теми "Phase equilibria modelling"

1

Mayne, Matthew. "Development of new software tools for phase equilibria modelling of open systems." Thesis, Lyon, 2018. http://www.theses.fr/2018LYSES038/document.

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Le métamorphisme est un phénomène majeur affectant la distribution des phases minérales au sein de la croûte continentale et participant à sa stabilisation. L’étude des processus métamorphiques est donc essentielle pour comprendre la formation et l’évolution de la Terre. Ces processus exercent un contrôle sur le potentiel de préservation des roches à sa surface et nous renseignent entre autres sur les conditions de pression–température régnant en profondeur. Ils contrôlent également la production et le stockage de fluides au sein de la croûte ce qui influence les cycles géochimiques au sein de la lithosphère, de l’hydrosphère et de l’atmosphère et a, de fait, des implications importantes sur le climat et l’apparition de la vie sur Terre. La principale source de variabilité au sein de ces systèmes correspond à des changements de composition chimique résultant eux-mêmes de transferts de matière. Les techniques modernes de modélisation quantitative des équilibres de phases permettent de calculer l’assemblage minéralogique stable au sein d’un système à l’équilibre pour lequel les paramètres pression, température et composition chimique sont connus. Ceci étant, les programmes informatiques actuels ne possèdent que de fonctionnalités limitées pour modéliser et appréhender les conséquences de changements de composition chimique du système au cours du métamorphisme. Un nouvel outil informatique (Rcrust) a été développé pour permettre de calculer l’assemblage minéralogique stable dans un système soumis à des variations de composition lors de son évolution dans l’espace multidimensionnel pression–température–composition chimique
The investigation of metamorphic processes in the Earth’s crust is integral to understanding the formation and evolution of the Earth. These processes control the preservation potential of the geochronological rock record and give us insight into, amongst others, the pressure and temperature conditions of the Earth’s interior. Further, they control fluid generation and consumption within the crust which influences global geochemical cycles within the lithosphere, hydrosphere and atmosphere. This has important implications on the global climate and the creation of conditions conducive to life. The dominant mechanism of change both within and between these systems are compositional changes invoked by processes of mass transfer. Modern quantitative phase equilibrium modelling allows the calculation of the stable phase assemblage of a rock system at equilibrium given its pressure, temperature and bulk chemical composition. However, current software programs have limited functionalities for the sophisticated handling of a changing bulk composition. A new software tool (Rcrust) has been developed that allows the modelling of points in pressure–temperature–bulk composition space in which bulk compositional changes can be passed between points as the system evolves
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2

Haghighi, Hooman. "Phase equilibria modelling of petroleum reservoir fluids containing water, hydrate inhibitors and electrolyte solutions." Thesis, Heriot-Watt University, 2009. http://hdl.handle.net/10399/2307.

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Formation of gas hydrates can lead to serious operational, economic and safety problems in the petroleum industry due to potential blockage of oil and gas equipment. Thermodynamic inhibitors are widely used to reduce the risks associated with gas hydrate formation. Thus, accurate knowledge of hydrate phase equilibrium in the presence of inhibitors is crucial to avoid gas hydrate formation problems and to design/optimize production, transportation and processing facilities. The work presented in this thesis is the result of a study on the phase equilibria of petroleum reservoir fluids containing aqueous salt(s) and/or hydrate inhibitor(s) solutions. The incipient equilibrium methane and natural gas hydrate conditions in presence of salt(s) and/or thermodynamic inhibitor(s) have been experimentally obtained, in addition to experimental freezing point depression data for aqueous solution of methanol, ethanol, monoethylene glycol and single or mixed salt(s) aqueous solutions, are conducted. A statistical thermodynamic approach, with the Cubic-Plus-Association equation of state, has been employed to model the phase equilibria. The hydrate-forming conditions are modelled by the solid solution theory of van der Waals and Platteeuw. Predictions of the developed model have been validated against independent experimental data from the open literature and the data generated in this work. The predictions were found to agree well with the experimental data.
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3

Wise, Michael. "Phase equilibria measurement and modelling of petroleum reservoir fluids containing gas hydrate inhibitors and water." Thesis, Heriot-Watt University, 2016. http://hdl.handle.net/10399/3204.

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Understanding gas hydrate inhibitor distribution in hydrocarbon phases is essential for the economic design of process equipment. In order to build a clear image of the inhibitor’s distribution in various phases, three experimental investigations were devised; solubility in liquid and vapour phase as well as saturation pressure measurements. These data will contribute significantly to the understanding of the partitioning of these components as the data in the open literature are fairly limited. Aiming at filling the experimental gap found in the literature, the solubility of methane in pure methanol and ethanol as well as 70 and 50 wt% aqueous solutions at 238.15 – 298.15 K and 0.3 – 47 MPa were measured. The data from the ethanol/solution solubility measurements were used to optimise the methane-ethanol Binary Interaction Parameters (BIPs) of the CPA-SRK72 Equation of State (EoS). The model calculations showed an absolute average deviation of 5.3% over the full pure data range. To improve the CPA-SRK72 EoS predictions for aqueous solutions, new methane-ethanol BIPs were regressed showing significant improvement for both solubility and quaternary bubble point predictions. In order to determine the inhibitor loss to the vapour phase, the inhibitor content of methane was measured using Gas Chromatography (GC) between 0.7 – 62 MPa and 273.15 – 298.15 K. Additionally, a number of bubble point measurements were conducted for binary, ternary and quaternary systems containing methane, a liquid hydrocarbon phase (C7 – C12), methanol/ethanol and water. This was to investigate the effect of the inhibitor phase in the ternary, and the dominant excess water phase in the quaternary system, on the bubble point pressure as well as evaluating the CPA-SRK72 predictions. The saturation pressures were measured at 253.15 – 313.15 K. The solubility of CO2 in Mono-ethylene glycol (MEG), Di-ethylene glycol (DEG) and Tri-ethylene glycol (TEG) and their aqueous solutions (90, 60 and 40 wt%), at pressures and temperatures ranging from 0.2 – 43.4 MPa and 263 – 343 K, were measured. The solubility of CO2 in pure MEG, DEG and TEG were predicted using the CPA-SRK72 EoS, using a single binary interaction parameter, showing an absolute average deviation of 5.13%, 9.51% and 2.55% respectively. Correlations for the solubility of CO2 in MEG, DEG and TEG aqueous solutions, using aqueous solution regressed BIPs, showed an overall absolute average deviation of 17.5%, 18.2% and 25.16% respectively, a significant improvement from the non-aqueous solution BIP optimised predictions.
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4

Bratberg, Johan. "Phase equilibria and thermodynamic properties of high-alloy tool steels : theoretical and experimental approach." Doctoral thesis, Stockholm, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-453.

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5

Fourie, David Johannes. "The computational thermodynamic modelling of the phase equilibria pertaining to the IiO₂ - Ti₂O₃ - FeO slag system." Thesis, Stellenbosch : Stellenbosch University, 2004. http://hdl.handle.net/10019.1/50125.

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Thesis (MScEng)--Stellenbosch University, 2004.
ENGLISH ABSTRACT: During the production of pure Ti02 for the pigment industry, ilmenite, containing 35 - 60 % Ti02, is reduced to high titania slag, containing 85 - 95 % Ti02 and pig iron. These ilmenite smelters are operated in very tight operating windows. Over reducing the slag may lead to the formation of TiC and reducing much of the Ti02 to Th03. According to Namakwa Sands furnace operators, this does not only affect the grade of the product, but it can cause slag foaming and furnace eruptions. In under reducing conditions, the liquid slag is fluxed by the FeO and may corrode the furnace lining and consequently lead to run-outs. The reducing conditions in the furnace are not only controlled by carbon addition, but also by temperature. Standard practise in industrial ilmenite smelters is to operate the furnace with a slag freeze lining to protect the refractory lining from chemical and physical attack by the slag. It is therefore clear that it is of great importance to be able to predict the slag liquidus temperature at different compositions. This can help the operator to avoid dangerous operating conditions. Over the past few decades, a number of solution models have been developed to describe non-ideal solutions. With the rapid increase in computer power, these models became more valuable and practical to use in advanced control and decisionsupport. In this study, some of the better-known models are discussed and evaluated for the Ti02 - Th03 - FeO system, based on a critical review of properties and measurements published in literature. Two of these models, the "modified quasi-chemical" model and the "cell" model were chosen to be applied to the high-titania slag system. Both these models are based on statistical thermodynamics with some differences in the initial assumptions. In this study, the model parameters for the cell model were regressed from experimental data. The high-titania slag produced, consists mainly of titanium in different oxidation states and FeO, placing its composition inside the Ti02 - Th03 - FeO ternary system. Reliable experimental data for this system are very limited. All three binary systems contained in the Ti02 - ThO) - FeO system were considered, namely FeO - Ti02, Ti02 - ThO) and FeO - ThO). Only liquidus data for these three binaries were used to regress the model parameters. Accuracy of the models was determined by calculating the root mean square (RMS) error between the experimental data point and the value calculated using the model and the newly determined model parameters. These errors corresponded weil with the reported experimental error of the datasets for both the models and all the binary systems. Due to the fact that this study focussed on the liquidus surface of the system, the results were also plotted in the form of binary phase diagrams and ternary liquidus isotherms. The cell model uses only binary interaction parameters to describe the ternary system. These parameters are not expanded to higher order polynomials, which makes this model more robust, but also less accurate than other models such as the modified quasi-chemical model.
AFRIKAANSE OPSOMMING: Tydens die produksie van suiwer Ti02 vir die pigmentbedryf, word ilmeniet, wat 35 tot 60 % Ti02 bevat, gereduseer tot 'n hoë titaan slak, met 'n Ti02 inhoud van 85 tot 95 % Ti02, en potyster. Hierdie ilmeniet smeltoonde word binne baie nou bedryfskondisies beheer. Oor-redusering van die slak kan lei tot the formasie van TiC en die redusering van Ti02 tot Th03. Dit affekteer nie net die produk se kwaliteit nie, maar kan volgens Namakwa Sands oond operateurs ook slak skuiming en ontploffings tot gevolg hê. Gedurende onder-reduserende omstandighede in die oond, word die vloeibaarheid van die slak verhoog deur die hoër FeO inhoud in die slak. Dit maak die slak meer korrosief en kan lei tot faling van die vuurvaste stene. Die mate van redusering in die oond word nie net bepaal deur die toevoeging van koolstof nie, maar ook deur die temperatuur van die slak. Dit is 'n standaard praktyk van die industrie om die oond te bedryf met 'n gevriesde slak laag om sodoende die vuurvaste stene te beskerm teen chemiese en fisiese aanval van die slak. Dit is dus duidelik dat dit baie belangrik is om die slak se smeltpunt by verskillende samestellings te kan voorspel. Dit kan die operateur help om die oond binne veilige bedryfskondisies te hou. 'n Hele aantaloplossingsmodelle is oor die afgelope paar dekades ontwikkel vir die beskrywing van nie-ideale oplossings. Hierdie modelle het oor die afgelope paar jaar baie toegeneem in praktiese waarde as gevolg van die snelle toename in rekenaarkapasiteit en -spoed. Dit het veral groot waarde in gevorderde beheerstelsels en besluitneming steun. Sommige van die meer bekende modelle word in hierdie studie bespreek en ge-evalueer vir die Ti02 - Th03 - FeO stelsel, gebaseer op 'n kritiese evaluasie van eienskappe en eksperimentele data gepubliseer in die literatuur. Twee van hierdie modelle, die "gemodifiseerde kwasi-chemiese" model en die "sel" model, is gebruik om die hoë titaan slak stelsel te beskryf. Beide hierdie modelle is gebaseer op statistiese termodinamika en het klein verskille m.b.t. die aanvanklike aannames. Die model veranderlikes vir die sel model is in hierdie studie afgelei vanaf die eksperimentele data. Die hoë titaan slak wat tydens hierdie proses geproduseer word, bestaan hoofsaaklik uit FeO en titaan in sy verskillende oksidasie toestande. Dit plaas die samestelling van die slak reg binne die Ti02 - Th03 - FeO temêre stelsel. Betroubare eksperimentele data vir hierdie stelsel is baie beperk. In hierdie studie word daar gekyk al drie binêre stelsels binne die Ti02 - Th03 - FeO temêre stelsel, naamlik: FeO - Ti02, Ti02 - Th03 en FeO - Th03. Slegs die smeltpunt temperatuur data vir hierdie twee binêre is gebruik in die afskatting van die model veranderlikes. Die akkuraatheid van die modelle is bepaal deur die wortel van die gemiddelde kwadraat van die fout tussen die eksperimentele waardes en die berekende waardes te bepaal. Albei die modelle het 'n relatiewe klein fout in vergelyking met die geraporteerde eksprimentele fout gehad vir al die binêre stelsels. Hierdie studie het gefokus op die smeltpunt temperatuur van die slak en die resultate is daarom ook in die vorm van binêre fasediagramme en isoterme projeksies op die temêre fasediagramme gestip. Die "sel" model gebruik slegs binêre interaksie parameters om die temêre stelsel te beskryf Hierdie parameters word vir die "sel" model nie uitgebrei tot hoër order polinome en dit maak die "sel" model meer robuust, maar minder akkuraat as ander modelle soos byvoorbeeld die "kwasi-chemiese" model.
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6

Kjellqvist, Lina. "Studies of Steel/Slag Equilibria using Computational Thermodynamics." Licentiate thesis, Stockholm Stockholm : Materialvetenskap, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3914.

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7

Klyukin, Yury Igorevich. "Modelling and analytical studies of magmatic-hydrothermal processes." Diss., Virginia Tech, 2017. http://hdl.handle.net/10919/84442.

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Hydrothermal processes play a major role in transporting mass and energy in Earth’s crust. These processes rely on hydrothermal fluid, which is dissolving, transporting and precipitating minerals and distribute heat. The composition of the hydrothermal fluid is specific for various geological settings, but in most cases it can be approximated by H₂O-NaCl-CO₂ fluid composition. The flow of hydrothermal fluid is controlled by differences in temperature, pressure and/or density of the fluid and hydraulic conductivity of the rock. In my work, I was focused on modeling of the hydrothermal fluid properties and experimental characterization of fluid that formed emerald deposit in North Carolina, USA. The dissertation based on the result of three separate projects. The first project has been dedicated to characterization of the H₂O-NaCl hydrothermal fluid ability to transport mass and energy. This ability of the fluid is defined by a change in fluid density and enthalpy in response to changing pressure or temperature. In this project we quantified the derivatives of mass, enthalpy and SiO₂ solubility in wide range of pressure, temperature and composition (PTx) of H₂O-NaCl fluid. Our study indicated that the PT region in which fluid is most efficiently can transport mass and energy, located in the critical region near liquid-vapor phase boundary and the sensitivity to changing pressure-temperature conditions decrease with increasing salinity. In second project we developed the revised H₂O-NaCl viscosity model. Revised model to calculate the viscosity of H₂O-NaCl reproduces experimental data with ±10% precision in PTx range where experimental data available and follows expected trends outside of the range. This model is valid over the temperature range from the H₂O solidus (~0 °C) to ~1,000 °C, from ~0.1 MPa to ≤500 MPa, and for salinities from 0-100 wt.% NaCl. The third project has been focused on the characterization of formation conditions of the emerald at North American Emerald Mine, Hiddenite, North Carolina, USA. The emerald formation conditions defined as 120-220 MPa, 450-625 °C using stable isotope, Raman spectrometry, and fluid inclusion analysis. Hydrothermal fluid had a composition of CO2-H2O±CH4, which indicates mildly reducing environment of emerald growth.
Ph. D.
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8

Eriksen, Daniel. "Molecular-based approaches to modelling carbonate-reservoir fluids : electrolyte phase equilibria, and the description of the fluid-fluid interface." Thesis, Imperial College London, 2017. http://hdl.handle.net/10044/1/49242.

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In this thesis, a new approach to parameterization of the intermolecular potential models of ionic species in electrolyte solutions for the SAFT-VRE Mie theory is presented. Additionally, a predictive approach to the description of the fluid-fluid interface of non-electrolytic, non-associating mixtures is presented. These approaches are intended to support an integrated workflow for the study of the fluid systems relevant for carbon capture and sequestration. The parameterization methodology developed for the intermolecular potential models of ionic species in the SAFT-VRE Mie theory reduces the parameters to be estimated from solution data to a single interaction-energy per solvent-ion pair. This is achieved through the use of literature values for the ion-size parameter, and theoretical estimates for the ion-ion interaction energy. Additionally, the Born diameters of the ion models are taken to be those of Rashin and Honig, and not estimated from data. This approach is applied to the monovalent halides as well as select divalent ions. The resulting models reproduce the solvation energy in H2O to within 5 % error at standard conditions for the monovalent halides. Furthermore, the electrolyte models are demonstrated to provide a fair description of aqueous electrolytes when considering the limited parameterization. The predictive description of the fluid-fluid interface, is achieved by an approach in which the Square Gradient Theory (SGT) and the SAFT-VR Mie EOS are combined. The SGT influence parameter is mapped to the SAFT-VR Mie intermolecular model parameters through the relationship with the direct correlation function. The resulting model is parametrized by matching simulation data for the interfacial tension of λr-6 Mie monomeric fluids. A final evaluation of the model is carried out against non-associating systems of up to 4 species, for which predictive capabilities are demonstrated.
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9

Philipp, Frauke. "Prinzipien der Syntheseplanung in der anorganischen Festkörperchemie: Analyse der Phasenbildung in Systemen M/P/Te, M = Ti,Ce,Si." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2009. http://nbn-resolving.de/urn:nbn:de:bsz:14-ds-1234301400524-98886.

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Анотація:
Die ternären Systeme Ti/P/Te, Ce/P/Te und Si/P/Te wurden in der vorliegenden Dissertation hinsichtlich der Existenz neuer Verbindungen untersucht. Diese Verbindungen wurden insbesondere in Bezug auf ihre thermochemischen Eigenschaften charakterisiert. Durch Kombination von experimentellen Untersuchungen und thermodynamischen Modellierungen der ablaufenden Festkörper-Gasphasen-Gleichgewichte konnten die Synthesen der neuen Verbindungen optimiert werden. Abschließend erfolgte zudem die physikalische und kristallographische Charakterisierung der gefundenen Phosphidtelluride.
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Philipp, Frauke. "Prinzipien der Syntheseplanung in der anorganischen Festkörperchemie: Analyse der Phasenbildung in Systemen M/P/Te, M = Ti,Ce,Si." Doctoral thesis, Technische Universität Dresden, 2008. https://tud.qucosa.de/id/qucosa%3A23662.

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Die ternären Systeme Ti/P/Te, Ce/P/Te und Si/P/Te wurden in der vorliegenden Dissertation hinsichtlich der Existenz neuer Verbindungen untersucht. Diese Verbindungen wurden insbesondere in Bezug auf ihre thermochemischen Eigenschaften charakterisiert. Durch Kombination von experimentellen Untersuchungen und thermodynamischen Modellierungen der ablaufenden Festkörper-Gasphasen-Gleichgewichte konnten die Synthesen der neuen Verbindungen optimiert werden. Abschließend erfolgte zudem die physikalische und kristallographische Charakterisierung der gefundenen Phosphidtelluride.
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Книги з теми "Phase equilibria modelling"

1

Malanowski, Stanisław. Modelling phase equilibria: Thermodynamic background and practical tools. New York: Wiley, 1992.

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2

Stanislαw Malanowski and Andrzej Anderko. Modelling Phase Equilibria: Thermodynamic Background and Practical Tools. Wiley, 1992.

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3

Bochove, Gerard Van. Two and Three-Liquid Phase Equilibria in Industrial Mixed Solvent Electrolyte Solutions: Experiments & Modelling of Systems of Importance for the Extraction of Caprolactam. Delft Univ Pr, 2003.

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4

Allen, Michael P., and Dominic J. Tildesley. Advanced Monte Carlo methods. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0009.

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This chapter describes the ways in which the Monte Carlo importance sampling method may be adapted to improve the calculation of ensemble averages, particularly those associated with free energy differences. These approaches include umbrella sampling, non-Boltzmann sampling, the Wang–Landau method, and nested sampling. In addition, a range of special techniques have been developed to accelerate the simulation of flexible molecules, such as polymers. These approaches are illustrated with scientific examples and program code. The chapter also explains the analysis of such simulations using techniques such as weighted histograms, and acceptance ratio calculations. Practical advice on selection of methods, parameters, and the direction in which to make comparisons, are given. Monte Carlo methods for modelling phase equilibria and chemical reactions at equilibrium are described.
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Golizadeh-Mojarad, Roksana, and Supriyo Datta. NEGF-based models for dephasing in quantum transport. Edited by A. V. Narlikar and Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.3.

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This article describes the use of NEGF-based models for elastic dephasing in quantum transport. The non-equilibrium Green's function (NEGF) method provides a rigorous prescription for including any kind of dephasing mechanisms to any order starting from a microscopic Hamiltonian through an appropriate choice of the self-energy function. The article first introduces the general approach to quantum transport that provides a general method for modelling a wide class of nanotransistor and spin devices. It then discusses the effect of different types of dephasing on momentum and spin relaxation before considering three simple phenomenological choices of the self-energy function that allows one to incorporate spin, phase and momentum relaxation independently. It also looks at an example that takes into account these three types of dephasing mechanisms: the ‘spin-Hall’ effect.
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Частини книг з теми "Phase equilibria modelling"

1

Shubin, A. B., and K. Yu Shunyaev. "MnO-C Interaction – Thermodynamic Modelling of Phase Equilibria." In Diffusion in Solids and Liquids III, 632–36. Stafa: Trans Tech Publications Ltd., 2008. http://dx.doi.org/10.4028/3-908451-51-5.632.

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Ward, Zachary T., Robert A. Marriott, and Carolyn A. Koh. "Phase Equilibria Investigations of Acid Gas Hydrates: Experiments and Modelling." In Acid Gas Extraction for Disposal and Related Topics, 107–13. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2016. http://dx.doi.org/10.1002/9781118938652.ch9.

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3

Kim, Brice Y., and I. Yucel Akkutlu. "A New Laboratory Setup for Phase Equilibria Studies of Methane Hydrate in Porous Media." In Advances in Laboratory Testing and Modelling of Soils and Shales (ATMSS), 223–30. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-52773-4_25.

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Hallstedt, Bengt, Daniel Risold, René Müller, and Ludwig J. Gauckler. "Modelling of Thermodynamics and Phase Equilibria in Selected Subsystems of the Bi-Sr-Ca-Cu-O System." In Advances in Superconductivity VII, 361–64. Tokyo: Springer Japan, 1995. http://dx.doi.org/10.1007/978-4-431-68535-7_79.

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Jak, E., M. Shevchenko, D. Shishin, T. Hidayat, and P. C. Hayes. "Characterization of Phase Equilibria and Thermodynamics with Integrated Experimental and Modelling Approach for Complex Lead Primary and Recycling Processing." In The Minerals, Metals & Materials Series, 337–49. Cham: Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-37070-1_30.

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6

Prakash, Divya, and Deepak. "High Pressure and Ultrahigh Temperature Metamorphism at Diguva Sonaba, Eastern Ghats Mobile Belt (India): New Constraints from Phase Equilibria Modelling." In Geostatistical and Geospatial Approaches for the Characterization of Natural Resources in the Environment, 527–31. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-18663-4_79.

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7

Provatas, Nikolas, Tatu Pinomaa, and Nana Ofori-Opoku. "Equilibrium Properties of the Grand Potential Functional." In Quantitative Phase Field Modelling of Solidification, 35–42. Boca Raton: CRC Press, 2021. http://dx.doi.org/10.1201/9781003204312-7.

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Artemenko, Sergey, and Victor Mazur. "Azeotrope-Breaking Potential of Binary Mixtures in Phase Equilibria Modeling." In Distillation - Modelling, Simulation and Optimization. IntechOpen, 2019. http://dx.doi.org/10.5772/intechopen.83769.

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9

Coutinho, João A. P., Jerome Pauly, and Jean-Luc Daridon. "Modelling Phase Equilibria in Systems with Organic Solid Solutions." In Computer Aided Chemical Engineering, 229–49. Elsevier, 2004. http://dx.doi.org/10.1016/s1570-7946(04)80012-9.

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Yuzevych, Volodymyr, and Bohdan Koman. "MATHEMATICAL AND COMPUTER MODELING OF INTERPHASE INTERACTION IN HETEROGENEOUS SOLID STRUCTURES." In Theoretical and practical aspects of the development of modern scientific research. Publishing House “Baltija Publishing”, 2022. http://dx.doi.org/10.30525/978-9934-26-195-4-14.

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The aim of this work was to develop a mathematical model and computer modelling of interphase interaction, mechanical stresses and adhesion mechanisms between mechanically inhomogeneous media (different phases). Methodology. For the system "metal – dielectric" we use a macroscopic approach, which corresponds to the ratio of non-equilibrium thermodynamics and physics of solid surfaces. Let’s consider the system of equations and boundary conditions for describing the change of energy parameters (σh, γ), which characterize the thermodynamic state of the system of contacting bodies. Method for calculating the main energy parameters (interfacial energy – γm, interfacial tension – σm, work of adhesion – Aadand energy of adhesive bonds – γad) in complex solid-state structures containing boundary phases is proposed. Based on the basic equations of nonequilibrium thermodynamics and surface physics a mathematical model of the interphase boundary is designed. A comparative analysis of the features of interphase interaction in the systems "metal-metal", "metal-semiconductor" and "metal-dielectric" on the example of interacting systems "Cu – Zn", "Cu – Si" and "Cu – quartz". It is established that the most sensitive parameter in the analysis of interphase interactions is the interphase energy γm.A model of mechanical stress formation in the "condensate-substrate" system is proposed. In particular, internal stresses in metal condensates are caused by changes in the value of interphase energy parameters (primarily interfacial tension) in the substrate-nanocondensate system and due to phase-forming processes accompanied by changes in surface energy in the condensate volume during its formation. The resulting internal stresses in metal condensates are an integral result of the action of statistically distributed on the plane of the film local stresses. Such phenomena are due to the anisotropy of the energy parameters of the interphase interaction in the condensate plane. Behavior analysis of energy and adhesion parameters can be used to predict the results of interphase interaction in order to select contact pairs to create thermodynamically stable structures with predicted values of energy parameters of interphase interaction, a certain type of chemical bond and a given level of mechanical stresses.
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Тези доповідей конференцій з теми "Phase equilibria modelling"

1

Bitchikh, K., A. H. Meniai, W. Louaer, and J. P. Grolier. "Experimental and Modelling of liquid –solid equilibria." In XXXV JEEP – 35th Conference on Phase Equilibria. Les Ulis, France: EDP Sciences, 2009. http://dx.doi.org/10.1051/jeep/200900011.

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Idbenali, M., C. Servant, N. Selhaoui, and L. Bouirden. "Thermodynamic modelling of the La-Pb Binary system." In XXXV JEEP – 35th Conference on Phase Equilibria. Les Ulis, France: EDP Sciences, 2009. http://dx.doi.org/10.1051/jeep/200900010.

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3

Østergaard, K. K., M. Llamedo, and B. Tohidi. "Modelling of Hydrate Phase Equilibria in Porous Media." In 63rd EAGE Conference & Exhibition. European Association of Geoscientists & Engineers, 2001. http://dx.doi.org/10.3997/2214-4609-pdb.15.o-01.

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Haghighi, Hooman, Antonin Chapoy, and Bahman Tohidi. "Modelling Phase Equilibria of Complicated Systems Containing Petroleum Reservoir Fluids." In SPE Offshore Europe Oil and Gas Conference and Exhibition. Society of Petroleum Engineers, 2009. http://dx.doi.org/10.2118/123170-ms.

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Forshaw, Jacob B., David J. Waters, David R. M. Pattison, Richard M. Palin, and Phillip Gopon. "THERMODYNAMIC MODELLING OF MAFIC GRANULITES: DISCREPANCIES BETWEEN OBSERVED AND PREDICTED PHASE EQUILIBRIA." In GSA Annual Meeting in Indianapolis, Indiana, USA - 2018. Geological Society of America, 2018. http://dx.doi.org/10.1130/abs/2018am-318672.

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Hernández-Uribe, David, and Richard M. Palin. "A REVISED MODEL FOR THE SUBDUCTION OF OCEANIC CRUST: A COMBINED MONTE CARLO ANALYSIS AND PHASE EQUILIBRIA MODELLING APPROACH." In GSA Annual Meeting in Indianapolis, Indiana, USA - 2018. Geological Society of America, 2018. http://dx.doi.org/10.1130/abs/2018am-317503.

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Martin, Tobias, Arun Kamath, and Hans Bihs. "Numerical Modelling of Net Motion in Waves and Current Using CFD." In ASME 2019 38th International Conference on Ocean, Offshore and Arctic Engineering. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/omae2019-95154.

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Abstract The structural and environmental challenges in the operation of marine fish cage structures, in particular in the open sea, can accurately be determined if the fluid dynamics in and around the whole system is studied. An important part of the system represents the porous net which encloses the fish. In this paper, a numerical model for the determination of the deformed shape of nets under consideration of hydrodynamic loads and elastic twines is elaborated. It is a quasi-static approach based on force equilibria at the knots and geometrical constraints. The missing time step restriction leads to an overall less costly computation. The fluid around the net is calculated using a two-phase CFD model. The focus of the research is on the calculation of fluid forces on the net and the analyses of the nets motion in current and waves.
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MAGARIO, Ivana, José SCILIPOTI, and Salvador Eduardo BRANDOLÍN. "ACTIVITY-BASED KINETIC MODELLING OF LIPASE CATALYSED SYNTHESIS OF PEROCTANOIC ACID." In SOUTHERN BRAZILIAN JOURNAL OF CHEMISTRY 2021 INTERNATIONAL VIRTUAL CONFERENCE. DR. D. SCIENTIFIC CONSULTING, 2022. http://dx.doi.org/10.48141/sbjchem.21scon.12_abstract_brandolin.pdf.

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Carboxylic peroxy acids are organic oxidants of relevance in the cosmetic, food, and agrochemical industries. However, they are traditionally used as intermediaries in a process known as Prileschajew epoxidation and synthesized using sulfuric acid as a catalyst, promoting undesirable reactions on the final epoxides. Therefore, the study of selective catalysts such as enzymes is a topic of interest. In this work, peroctanoic acid synthesis was carried out using n-hexane as the solvent and an immobilized Candida Antarctica Lipase B commercial preparation as the catalyst. On the other hand, the oxidant, hydrogen peroxide was supplied as an aqueous solution, comprising the disperse phase of the reacting system. The reaction progression was quantified by iodometric and cerimetric titration of the peroctanoic acid concentration in the hexane phase. Four different initial amounts of octanoic acid were tested (0.74, 1.57, 10, and 20 millimoles). Substrate inhibition by octanoic acid was observed having at 1.57 millimoles the maximum initial reaction rate. The experimental data were fitted to a ping-pong bi-bi enzymatic kinetic model to estimate the initial reaction rate. Since this system constituted a liquid-liquid (organic-aqueous) two-phase system, the model was evaluated employing the thermodynamic activities of all species involved, assuming phase equilibria with time. The activities of all species were estimated using UNIFAC. As a result, the model was able to reproduce the trend of the initial rate with the change of the initial amount of octanoic acid.
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D'Souza, Joseph, Prabhakar Naraga, and Yigang Xu. "Decoding the P–T–t–d evolution of the Pur-Banera belt, Aravalli Craton, India: Insights from phase equilibria modelling and zircon-monazite geochronology of metapelites." In Goldschmidt2022. France: European Association of Geochemistry, 2022. http://dx.doi.org/10.46427/gold2022.12392.

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Hernández-Uribe, David, and Chris G. Mattinson. "CONSTRAINTS OF THE TECTONO-METAMORPHIC EVOLUTION OF THE DULAN AREA, NORTH QAIDAM UHP TERRANE, CHINA: PRESSURE AND TEMPERATURE SPATIAL DISTRIBUTION, INSIGHTS OF ZR-IN-RUTILE THERMOMETRY AND PHASE EQUILIBRIA MODELLING OF ECLOGITES." In GSA Annual Meeting in Denver, Colorado, USA - 2016. Geological Society of America, 2016. http://dx.doi.org/10.1130/abs/2016am-287698.

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Звіти організацій з теми "Phase equilibria modelling"

1

Corriveau, L., J. F. Montreuil, O. Blein, E. Potter, M. Ansari, J. Craven, R. Enkin, et al. Metasomatic iron and alkali calcic (MIAC) system frameworks: a TGI-6 task force to help de-risk exploration for IOCG, IOA and affiliated primary critical metal deposits. Natural Resources Canada/CMSS/Information Management, 2021. http://dx.doi.org/10.4095/329093.

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Australia's and China's resources (e.g. Olympic Dam Cu-U-Au-Ag and Bayan Obo REE deposits) highlight how discovery and mining of iron oxide copper-gold (IOCG), iron oxide±apatite (IOA) and affiliated primary critical metal deposits in metasomatic iron and alkali-calcic (MIAC) mineral systems can secure a long-term supply of critical metals for Canada and its partners. In Canada, MIAC systems comprise a wide range of undeveloped primary critical metal deposits (e.g. NWT NICO Au-Co-Bi-Cu and Québec HREE-rich Josette deposits). Underexplored settings are parts of metallogenic belts that extend into Australia and the USA. Some settings, such as the Camsell River district explored by the Dene First Nations in the NWT, have infrastructures and 100s of km of historic drill cores. Yet vocabularies for mapping MIAC systems are scanty. Ability to identify metasomatic vectors to ore is fledging. Deposit models based on host rock types, structural controls or metal associations underpin the identification of MIAC-affinities, assessment of systems' full mineral potential and development of robust mineral exploration strategies. This workshop presentation reviews public geoscience research and tools developed by the Targeted Geoscience Initiative to establish the MIAC frameworks of prospective Canadian settings and global mining districts and help de-risk exploration for IOCG, IOA and affiliated primary critical metal deposits. The knowledge also supports fundamental research, environmental baseline assessment and societal decisions. It fulfills objectives of the Canadian Mineral and Metal Plan and the Critical Mineral Mapping Initiative among others. The GSC-led MIAC research team comprises members of the academic, private and public sectors from Canada, Australia, Europe, USA, China and Dene First Nations. The team's novel alteration mapping protocols, geological, mineralogical, geochemical and geophysical framework tools, and holistic mineral systems and petrophysics models mitigate and solve some of the exploration and geosciences challenges posed by the intricacies of MIAC systems. The group pioneers the use of discriminant alteration diagrams and barcodes, the assembly of a vocab for mapping and core logging, and the provision of field short courses, atlas, photo collections and system-scale field, geochemical, rock physical properties and geophysical datasets are in progress to synthesize shared signatures of Canadian settings and global MIAC mining districts. Research on a metamorphosed MIAC system and metamorphic phase equilibria modelling of alteration facies will provide a foundation for framework mapping and exploration of high-grade metamorphic terranes where surface and near surface resources are still to be discovered and mined as are those of non-metamorphosed MIAC systems.
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2

Padget, C. D. W., D. R. M. Pattison, D. P. Moynihan, and O. Beyssac. Pyrite and pyrrhotite in a prograde metamorphic sequence, Hyland River region, SE Yukon: implications for orogenic gold. Natural Resources Canada/CMSS/Information Management, 2021. http://dx.doi.org/10.4095/328987.

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The distribution of pyrite and pyrrhotite is documented within an andalusite-sillimanite type (high-temperature, low-pressure) metasedimentary succession exposed in the Hyland River region of southeastern Yukon, Canada. The following metamorphic zones are recognized: chlorite, biotite, cordierite/staurolite (porphyroblast-in), andalusite, sillimanite, and K-feldspar + sillimanite. Pyrite occurs in the chlorite zone through the biotite zone, while pyrrhotite occurs from the chlorite zone to K-feldspar + sillimanite zone. The pyrite-pyrrhotite transition, therefore, occupies an interval in the chlorite and lower biotite zones that is terminated upgrade by a pyrite-out isograd in the upper part of the biotite zone or lowest grade part of the cordierite/staurolite zone. Pressure and temperature conditions of the rocks were estimated from phase equilibrium modelling and from Raman spectroscopy of carbonaceous material (RSCM) thermometry. Modelling indicates pressures of 3.7-4.1 kbar with temperatures of ~425 °C at the biotite isograd, 560-570 °C for chlorite-out/porphyroblast-in, ~575 °C for andalusite-in, 575-600 °C for the sillimanite isograd, and 645-660 °C at the K-feldspar + sillimanite isograd. RSCM temperatures are greater than or equal to 420 °C in the Chl zone, 500 °C at the Bt isograd, 525-550 °C for porphyroblast-in isograd, ~550 °C at the And isograd, and 580 °C at the Sil isograd. These results suggest the pyrite-pyrrhotite transition occurs from less than or equal to 420°C to ~560 °C. Thermodynamic modelling shows 0.6 wt. % H2O is released during metamorphism over the ~140 °C interval of the pyrite-pyrrhotite transition. The gradual release of fluid in the biotite zone is interpreted to have broadened the pyrite-pyrrhotite transition compared to other studies that predict a small interval of vigorous fluid release associated with volumetric chlorite consumption. Samples from the pyrite-pyrrhotite transition zone contain lower whole rock and pyrite Au values than samples from unmetamorphosed/lower rocks, suggesting that Au was removed from the rock at conditions below the pyrite-pyrrhotite transition (<420 °C). The chlorite zone and higher-grade metamorphic rocks of the Hyland River area do not appear to be a plausible source region for orogenic gold.
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