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Статті в журналах з теми "Phase equilibria forward modelling"

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Carnero, M., Jose Olmo, and Lorenzo Pascual. "Modelling the Dynamics of Fuel and EU Allowance Prices during Phase 3 of the EU ETS." Energies 11, no. 11 (November 14, 2018): 3148. http://dx.doi.org/10.3390/en11113148.

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This article studies the relationship between the prices of fuel and EU Allowances (EUA) for carbon emissions during Phase 3 of the European Union Emissions Trading System. We find that the forward prices of EUA, coal, gas and Brent oil are jointly determined in equilibrium. The existence of such a long-run relationship entails a permanent-transitory decomposition for the series of EUA and fuel prices that reveals the short- and long-term causal influence of the EUA market in shaping the joint dynamics of fuel prices. This result complements the literature that suggests that EUA prices are driven by the dynamics of fuel prices. Interestingly, we do not find an equilibrium relationship in the spot market. EUA and fuel spot prices are driven by independent unit root processes. The differences between spot and forward markets are attributed to the tradability of forward prices that are used for speculation and hedging in financial markets. In contrast, spot prices are mainly driven by supply and demand in energy markets.
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Wang, Hui, Xiaoli Chen, and Jinqiao Duan. "A Stochastic Pitchfork Bifurcation in Most Probable Phase Portraits." International Journal of Bifurcation and Chaos 28, no. 01 (January 2018): 1850017. http://dx.doi.org/10.1142/s0218127418500177.

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We study stochastic bifurcation for a system under multiplicative stable Lévy noise (an important class of non-Gaussian noise), by examining the qualitative changes of equilibrium states with its most probable phase portraits. We have found some peculiar bifurcation phenomena in contrast to the deterministic counterpart: (i) When the non-Gaussianity parameter in Lévy noise varies, there is either one, two or no backward pitchfork type bifurcations; (ii) When a parameter in the vector field varies, there are two or three forward pitchfork bifurcations; (iii) The non-Gaussian Lévy noise clearly leads to fundamentally more complex bifurcation scenarios, since in the special case of Gaussian noise, there is only one pitchfork bifurcation which is reminiscent of the deterministic situation.
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Williams, Megan A., David E. Kelsey, Martin Hand, Tom Raimondo, Laura J. Morrissey, Naomi M. Tucker, and Rian A. Dutch. "Further evidence for two metamorphic events in the Mawson Continent." Antarctic Science 30, no. 1 (December 4, 2017): 44–65. http://dx.doi.org/10.1017/s0954102017000451.

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AbstractIn this study,in situand erratic samples from George V Coast (East Antarctica) and southern Eyre Peninsula (Australia) have been used to characterize the microstructural, pressure–temperature and geochronological record of upper amphibolite and granulite facies polymetamorphism in the Mawson Continent to provide insight into the spatial distribution of reworking and the subice geology of the Mawson Continent. Monazite U-Pb data shows thatin situsamples from the George V Coast record exclusively 2450–2400 Ma ages, whereas most erratic samples from glacial moraines at Cape Denison and the Red Banks Charnockite record only 1720–1690 Ma ages, consistent with known ages of the Sleaford and Kimban events, respectively. Phase equilibria forward modelling reveals considerable overlap of the thermal character of these two events. Samples with unimodal 1720–1690 Ma Kimban ages reflect either formation after the Sleaford event or complete metamorphic overprinting. Rocks recording only 2450–2400 Ma ages were unaffected by the younger Kimban event, perhaps as a result of unreactive rock compositions inherited from the Sleaford event. Our results suggest the subice geology of the Mawson Continent is a pre-Sleaford-aged terrane with a cover sequence reworked during the Kimban event.
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Stewart, Ian. "Spontaneous Symmetry-Breaking in a Network Model for Quadruped Locomotion." International Journal of Bifurcation and Chaos 27, no. 14 (December 30, 2017): 1730049. http://dx.doi.org/10.1142/s021812741730049x.

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Spontaneous symmetry-breaking proves a mechanism for pattern generation in legged locomotion of animals. The basic timing patterns of animal gaits are produced by a network of spinal neurons known as a Central Pattern Generator (CPG). Animal gaits are primarily characterized by phase differences between leg movements in a periodic gait cycle. Many different gaits occur, often having spatial or spatiotemporal symmetries. A natural way to explain gait patterns is to assume that the CPG is symmetric, and to classify the possible symmetry-breaking periodic motions. Pinto and Golubitsky have discussed a four-node model CPG network for biped gaits with [Formula: see text] symmetry, classifying the possible periodic states that can arise. A more specific rate model with this structure has been analyzed in detail by Stewart. Here we extend these methods to quadruped gaits, using an eight-node network with [Formula: see text] symmetry proposed by Golubitsky and coworkers. We formulate a rate model and calculate how the first steady or Hopf bifurcation depends on its parameters, which represent four connection strengths. The calculations involve a distinction between “real” gaits with one or two phase shifts (pronk, bound, pace, trot) and “complex” gaits with four phase shifts (forward and reverse walk, forward and reverse buck). The former correspond to real eigenvalues of the connection matrix, the latter to complex conjugate pairs. The partition of parameter space according to the first bifurcation, ignoring complex gaits, is described explicitly. The complex gaits introduce further complications, not yet fully understood. All eight gaits can occur as the first bifurcation from a fully synchronous equilibrium, for suitable parameters, and numerical simulations indicate that they can be asymptotically stable.
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Mehdizadeh, N. S., and P. Sinaei. "Modelling methane-air turbulent diffusion flame in a gas turbine combustor with artifical neural network." Aeronautical Journal 113, no. 1146 (August 2009): 541–47. http://dx.doi.org/10.1017/s0001924000003195.

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Abstract The present paper reports a way of using an artificial neural network (ANN) for modelling methane-air jet diffusion turbulent flame characteristics, such as temperature and chemical species mass fractions in a gas turbine combustion chamber. Since the neural network needs sets of examples to adapt its synaptic weights in the training phase, we used pre-assumed probability density function (PDF) method and considered chemical equilibrium chemistry model to compute the flame characteristics for generating the examples of input-output data sets. In this approach, flow and mixing field results are presented with a non-linear first order k-ε model. The turbulence model is applied in combination with preassumed β-PDF modelling for turbulence-chemistry interaction. The training algorithm for the neural network is based on a back-propagation supervised learning procedure, and the feed-forward multilayer network is incorporated as neural network architecture. The ability of ANN model to represent a highly non-linear system, such as a turbulent non-premixed flame is illustrated, and it can be summarized that the results of modelling of the combustion characteristics using ANN model are satisfactory, and the CPU-time and memory savings encouraging.
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Boothby, Peter G., Ratih Puspitasari, Sanjay Thakur, Zachariah John Pallikathekathil, and Chris Walton. "Integrating multi-disciplinary data for building fit-for-purpose 3D mechanical earth model." APPEA Journal 59, no. 2 (2019): 856. http://dx.doi.org/10.1071/aj18153.

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Understanding the influence of geomechanics early in the field development phase facilitates reservoir management planning. To capture complex geology and associated field development, a 3D mechanical earth model (3D MEM) with finite element method (FEM) approach was selected to analyse the geomechanical-related risks associated with two fields in the North West Shelf, Australia. The 3D MEMs were constructed using geological static models, and seismic-derived horizons and faults. The 3D properties were propagated based on core-calibrated 1D properties and controlled by stratigraphy, 3D facies and seismic inversion volumes. The FEM was used to calculate the equilibrium of stresses and strains within the 3D MEMs. The 3D properties and pre-production stresses were validated in blind test wells before forward modelling. The 3D MEMs were linked to the dynamic reservoir models to capture the pressure evolution throughout the field lifecycle. The results were used to analyse the risks associated with compaction, subsidence, fault instability, completion integrity and drilling stability of infill wells through depleted reservoirs. The results provided insight in managing the risk early in field development stage. The study’s largest challenge was integrating a large volume of data to ensure that the structural complexity and rock heterogeneity were captured and consistent with the geological understanding of the field. A multi-disciplinary team of earth scientists and reservoir and geomechanics engineers worked together, and the value of data integration, good communication and teamwork were key success factors. Lessons learned and best practices were captured throughout the study and provided valuable feedback for future works.
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Henriques, Vasco M. J., Chris J. Nelson, Luc H. M. Rouppe van der Voort, and Mihalis Mathioudakis. "Umbral chromospheric fine structure and umbral flashes modelled as one: The corrugated umbra." Astronomy & Astrophysics 642 (October 2020): A215. http://dx.doi.org/10.1051/0004-6361/202038538.

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Context. The chromosphere of the umbra of sunspots features an assortment of dynamic fine structures that are poorly understood and often studied separately. Small-scale umbral brightenings (SSUBs), umbral microjets, spikes or short dynamic fibrils (SDFs), and umbral dark fibrils are found in any observation of the chromosphere with sufficient spatial resolution performed at the correct umbral flash stage and passband. Understanding these features means understanding the dynamics of the umbral chromosphere. Aims. We aim to fully understand the dynamics of umbral chromosphere through analysis of the relationships between distinct observed fine features and to produce complete models that explain both spectral profiles and the temporal evolution of the features. We seek to relate such understanding to umbral flashes. Methods. We studied the spatial and spectral co-evolution of SDFs, SSUBs, and umbral flashes in Ca II 8542 Å spectral profiles. We produced models that generate the spectral profiles for all classes of features using non-local thermodynamic equilibrium radiative transfer with a recent version of the NICOLE inversion code. Results. We find that both bright SSUBs and dark SDF structures are described with a continuous feature in the parameter space that is distinct from the surroundings even in pixel-by-pixel inversions. We find a phase difference between such features and umbral flashes in both inverted line-of-sight velocities and timing of the brightenings. For umbral flashes themselves we resolve, for the first time in inversion-based semi-empirical modelling, the pre-flash downflows, post-flash upflows, and the counter-flows present during the umbral flash phase. We further present a simple time-dependent cartoon model that explains the dynamics and spectral profiles of both fine structure, dark and bright, and umbral flashes in umbral chromospheres. Conclusions. The similarity of the profiles between the brightenings and umbral flashes, the pattern of velocities obtained from the inversions, and the phase relationships between the structures all lead us to put forward that all dynamic umbral chromospheric structures observed to this date are a locally delayed or locally early portion of the oscillatory flow pattern that generates flashes, secondary to the steepening large-scale acoustic waves at its source. Essentially, SSUBs are part of the same shock or merely compression front responsible for the spatially larger umbral flash phenomenon, but out of phase with the broader oscillation.
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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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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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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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Дисертації з теми "Phase equilibria forward modelling"

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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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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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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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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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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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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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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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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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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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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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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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Книги з теми "Phase equilibria forward modelling"

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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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Частини книг з теми "Phase equilibria forward modelling"

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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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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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5

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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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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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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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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9

Selvam, A. George Maria, and Mary Jacintha. "Dynamic Analysis of the Effect of Quitting Smoking Applications on Smoking Cessation." In Mathematical Models of Infectious Diseases and Social Issues, 74–94. IGI Global, 2020. http://dx.doi.org/10.4018/978-1-7998-3741-1.ch004.

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In this chapter, the authors considered a smoking cessation model formulated with a non-linear system of differential equations and obtained the continuous fractional order model and through discretization its discrete form to study the effectiveness of quitting smoking applications in giving up smoking. The existence of smoking free equilibria and smoking present equilibria are discussed, and the dynamical analysis of these two equilibria is put forward with the assistance of the smoking generation number. The numerical simulations aided by time series, phase portraits, and bifurcation diagrams confirm the results that are obtained analytically.
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Тези доповідей конференцій з теми "Phase equilibria forward modelling"

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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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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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3

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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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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Singh, Santosh, and Sumit Ghatakchoudhuri. "Average Current Feed-Forward Control for Multi-modular Single-Phase UPS Inverters System." In 2016 7th International Conference on Intelligent Systems, Modelling and Simulation (ISMS). IEEE, 2016. http://dx.doi.org/10.1109/isms.2016.16.

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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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Piqueras, Pedro, Benjamín Pla, Enrique José Sanchis, and Elena García. "Control-Oriented Reduced-Order Modelling of Conversion Efficiency in Dual-Layer Washcoat Catalysts With Accumulation and Oxidation Functions." In ASME 2022 ICE Forward Conference. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/icef2022-88510.

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Abstract This work proposes a model for predicting conversion efficiency in multi-functional flow-through catalysts with dual-layer washcoat. The mass transfer is more relevant in these devices than in single-layer washcoats due to the additional transport steps between the catalytic layers. In addition, the different reaction mechanisms between layers make the concentration of the chemical species differ in each layer. To deal with this boundary while consiD+dering the need for real-time computation, a reduced-order explicit solver for the convective diffusive reaction transport of chemical species is presented for the case of dual-layer washcoats. Assuming one-dimensional quasi-steady flow, the solution procedure consisted of substituting the interfacial fluxes defining the diffusive source terms in the bulk gas and washcoat conservation equations by expressions that depend explicitly on the average concentration in the gas phase. The solution was then applied to model the performance of dual-layer oxidation catalysts with reductant accumulation in one washcoat layer, such as diesel oxidation catalyst (DOC) and ammonia slip catalyst (ASC) systems, during driving cycles. Firstly, the response of these catalysts was analyzed by comparing against experimental data and considering additional parameters provided by the model. Next, the importance of the mass transfer limitations was discussed to complete the analysis. The proposed model was compared with a simplified solver where the mass transfer steps were omitted, thus deteriorating the prediction capabilities in some driving cycle phases. Finally, a sensitivity study was performed to assess the impact of the mesh size on the prediction capabilities and computational requirements.
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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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Звіти організацій з теми "Phase equilibria forward modelling"

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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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