Phase-equilibrium data and liquidus for the system "MnO"-CaO-Al2O3-SiO2 at Al2O3/SiO2 of 0.55 and 0.65

Phase-equilibrium data and liquidus isotherms for the system MnO-CaO-(Al2O3 + SiO2) at silicomanganese alloy saturation have been determined in the temperature range of 1373 to 1723 K. The results are presented in the form of the pseudoternary sections MnO-CaO-(Al2O3 + SiO2) with Al2O3/SiO2 weight ratios of 0.55 and 0.65. The primary-phase fields have been identified in this range of conditions.

Experimental study of phase equilibria in the Fe-Sn-Zn-O system in air

The four-component Fe-Sn-Zn-O system was studied experimentally in the range of temperatures from 1100 to 1400 degrees C in air using high temperature equilibration and quenching techniques followed by electron probe X-ray microanalysis (EPMA). Phase equilibrium relations and the extent of solid solutions among the phases cassiterite (Sn,Zn)O-2, hematite (Fe,Sn,Zn)(2)O-3, spinel (Fe,Sn,Zn)(3)O-4 and zincite (Zn,Fe,Sn)O are reported. Phase equilibria in the pseudo-binary systems Fe2O3-SnO2 and SnO2-ZnO are reported in air in the temperature ranges from 1100 to 1400 degrees C and 1200 to 1400 degrees C, respectively.

Effects of potential models in the vapor-liquid equilibria and adsorption of simple gases on graphitized thermal carbon black

In this paper, we investigate the effects of various potential models in the description of vapor–liquid equilibria (VLE) and adsorption of simple gases on highly graphitized thermal carbon black. It is found that some potential models proposed in the literature are not suitable for the description of VLE (saturated gas and liquid densities and the vapor pressure with temperature). Simple gases, such as neon, argon, krypton, xenon, nitrogen, and methane are studied in this paper. To describe the isotherms on graphitized thermal carbon black correctly, the surface mediation damping factor introduced in our recent publication should be used to calculate correctly the fluid–fluid interaction energy between particles close to the surface. It is found that the damping constant for the noble gases family is linearly dependent on the polarizability, suggesting that the electric field of the graphite surface has a direct induction effect on the induced dipole of these molecules. As a result of this polarization by the graphite surface, the fluid–fluid interaction energy is reduced whenever two particles are near the surface. In the case of methane, we found that the damping constant is less than that of a noble gas having the similar polarizability, while in the case of nitrogen the damping factor is much greater and this could most likely be due to the quadrupolar nature of nitrogen.

Effects of Al2O3 on phase equilibria in the olivine primary phase field of the MgO-"FeO"-SiO2-Al2O3 system in equilibrium with metallic iron

Liquidus temperatures and phase equilibria have been determined in the olivine primary phase field of the MgO-FeO-SiO2-Al2O3 system. Liquidus isotherms have been determined in the temperature range from 1748 to 1873K. The results are presented in the form of pseudo-ternary sections of the MgO-FeO-SiO2 with 2 and 3wt% Al2O3 in the liquid. The study enables the liquidus to be described for a range of SiO2/MgO ratios. It was found that liquidus temperatures in the olivine primary phase field decrease with the addition of Al2O3.

Effect of Al2O3 and Cr2O3 on loquidus temperatures in the cristobalite and tridymite primary phase fields of the MgO-"FeO"-SiO2 ststem in equilibrium with metallic iron

The effects of alumina and chromite impurities on the liquidus temperatures in the cristobalite/tridymite (SiO2) primary phase fields in the MgO-FeO-SiO, system in equilibrium with metallic iron have been investigated experimentally. Using high temperature equilibration and quenching followed by electron probe X-ray microanalysis (EPMA), liquiclus isotherms have been determined in the temperatures range 1 673 to 1 898 K. The results are presented in the form of pseudo-ternary sections of the MgO-FeO-SiO, system at 2, 3 and 5 wt% Al2O3, 2 wt% Cr2O3, and 2 wt% Cr2O3+2 wt% Al2O3. The study enables the liquidus to be described for a range of SiO2/MgO and MgO/FeO ratios. It was found that liquiclus temperatures in the cristobalite and tridymite primary phase fields, decrease significantly with the addition of Al2O3 and Cr2O3.

Liquidus temperatures in calcium ferrite slags in equilibrium with molten copper

Experimental laboratory methods have been developed that enable phase-equilibria studies to be carried out on slags in the system Ca-Cu-Fe-O in equilibrium with metallic copper. These techniques involve equilibration at temperature, rapid quenching, and chemical analysis of the phases using electron-probe X-ray microanalysis (EPNIA). Equilibration experiments have been carried out in the temperature range of 1150 degreesC to 1250 degreesC (1423 to 1523 K) and in the composition range of 4 to 80 wt pct "Cu2O," 0 to 25 wt pct CaO, and 20 to 75 wt pct "Fe2O3" in equilibrium with metallic copper. Liquidus and solidus data are reported for the primary-phase fields of spinel (magnetite) and dicalcium ferrite. The resulting data have been used to construct liquidus isotherms of the CaO-"Cu2O"-"Fe2O3" system at metallic copper saturation.

Phase equilibria at sub-solidus conditions in the Fe-Mg-Zn-O system in air

The phase equilibria in the Fe-Mg-Zn-O system in the temperature range 1100-1550degreesC in air have been experimentally studied using equilibration and quenching followed by electron probe X-ray microanalysis. The compositions of condensed phases in equilibrium in the binary MgO-ZnO system and the ternary Fe-Mg-O system have been reported at sub-solidus in air. Pseudo-ternary sections of the quaternary Fe-Mg-Zn-O system at 1100, 1250 and 1400degreesC in air were constructed using the experimental data. The solid solution of iron oxide, MgO and ZnO in the periclase (Mg, Zn, Fe)O, spinel (Mg2+, Fe2+, Zn2+)(x)Fe(2+y)3+O4 and zincite (Zn, Mg, Fe)O phases were found to be extensive under the conditions investigated. A continuous spinel solid solution is formed between the magnesioferrite (Mg2+, Fe2+)(x)Fe(2+y)3+O4 and franklinite (Zn2+, Fe2+)(x)Fe(2+y)3+O4 end-members at 1100 and 1250degreesC, extending to magnetite (Fe2+)(x)Fe(2+y)3+O4 at 1400degreesC in air. The compositions along the spinel boundaries were found to be non-stoichiometric, the magnitude of the non-stoichiometry being a function of composition and temperature in air. It was found that hematite dissolves neither MgO nor ZnO in air.

Phase equilibria in the ZnO-rich area of the Fe-Zn-O system in air

The phase equilibria in the Fe-Zn-O system in the range 900-1580degreesC in air have been experimentally studied using equilibration and quenching techniques. The compositions of the phases at equilibrium were determined using electron probe X-ray microanalysis (EPMA). The ferrous and ferric bulk iron concentrations were measured with a wet chemical analysis using the ammonium metavanadate technique. X-ray powder diffraction analysis (XRD) was used to characterise the phases. Iron oxide dissolved in zincite was found to be present principally in the ferric form. The XRD analysis and the composition measurements both indicate that zincite is the only phase stable in the ZnO-rich area in the range of conditions investigated. The solubility of the iron oxide in zincite rapidly increases at temperatures above 1200degreesC; the morphology of the zincite crystals also sharply changes between 1200 and 1300degreesC from rounded to plate-like crystals. The plate-like zincite forms a refractory network-the type of microstructure beneficial to the Imperial Smelting Process (ISP) sinter performance. The software program FactSage with a thermodynamically optimised database was used to predict phase equilibria in the Fe-Zn-O system.

Thermosetting Blends of Polybenzoxazine and Poly(ε-caprolactone): Phase Behavior and Intermolecular Specific Interactions

Polybenzoxazine (PBA-a)/poly(epsilon-caprolactone) (PCL) blends were prepared by an in situ curing reaction of benzoxazine (BA-a) in the presence of PCL. Before curing, the benzoxazine (BA-a)/PCL blends are miscible, which was evidenced by the behaviors of single and composition-dependant glass transition temperature and equilibrium melting point depression. However, the phase separation induced by polymerization was observed after curing at elevated temperature. It was expected that after curing, the PBA-a/PCL blends would be miscible since the phenolic hydroxyls in the PBA-a molecular backbone have the potential to form inter- molecular hydrogen-bonding interactions with the carbonyls of PCL and thus would fulfil the miscibility of the blends. The resulting morphology of the blends prompted an investigation of the status of association between PBA-a and PCL under the curing conditions. Although Fourier-transform infrared spectroscopy (FT-IR) showed that there were intermolecular hydrogen-bonding interactions between PBA-a and PCL at room temperature, especially for the PCL-rich blends, the results of variable temperature FT-IR spectroscopy by the model compound indicate that the phenolic hydroxyl groups could not form efficient intermolecular hydrogen-bonding interactions at elevated temperatures, i.e., the phenolic hydroxyl groups existed mainly in the non-associated form in the system during curing. The results are valuable to understand the effect of curing temperature on the resulting morphology of the thermosetting blends. SEM micrograph of the dichloromethane-etched fracture surface of a 90:10 PBA-a PCL blend showing a heterogeneous morphology.

Prediction of high-pressure adsorption equilibrium of supercritical gases using density functional theory

In this paper, we present the results of the prediction of the high-pressure adsorption equilibrium of supercritical. gases (Ar, N-2, CH4, and CO2) on various activated carbons (BPL, PCB, and Norit R1 extra) at various temperatures using a density-functional-theory-based finite wall thickness (FWT) model. Pore size distribution results of the carbons are taken from our recent previous work 1,2 using this approach for characterization. To validate the model, isotherms calculated from the density functional theory (DFT) approach are comprehensively verified against those determined by grand canonical Monte Carlo (GCMC) simulation, before the theoretical adsorption isotherms of these investigated carbons calculated by the model are compared with the experimental adsorption measurements of the carbons. We illustrate the accuracy and consistency of the FWT model for the prediction of adsorption isotherms of the all investigated gases. The pore network connectivity problem occurring in the examined carbons is also discussed, and on the basis of the success of the predictions assuming a similar pore size distribution for accessible and inaccessible regions, it is suggested that this is largely related to the disordered nature of the carbon.

Phase equilibria in the system Fe-Zn-O at intermediate conditions between metallic-iron saturation and air

The phase equilibria in the FeO-Fe2O3-ZnO system have been experimentally investigated at oxygen partial pressures between metallic iron saturation and air using a specially developed quenching technique, followed by electron probe X-ray microanalysis (EPMA) and then wet chemistry for determination of ferrous and ferric iron concentrations. Gas mixtures of H-2, N-2, and CO2 or CO and CO2 controlled the atmosphere in the furnace. The determined metal cation ratios in phases at equilibrium were used for the construction of the 1200 degrees C isothermal section of the Fe-Zn-O system. The univariant equilibria between the gas phase, spinel, wustite, and zincite was found to be close to pO(2) = 1 center dot 10(-8) atm at 1200 degrees C. The ferric and ferrous iron concentrations in zincite and spinel at equilibrium were also determined at temperatures from 1200 degrees C to 1400 degrees C at pO(2) = 1 center dot 10(-6) atm and at 1200 degrees C at pO(2) values ranging from 1 center dot 10(-4) to 1 center dot 10(-8) atm. Implications of the phase equilibria in the Fe-Zn-O system for the formation of the platelike zincite, especially important for the Imperial Smelting Process (ISP), are discussed.

Phase equilibria in the Fe-Zn-O system at conditions relevant to zinc sintering and smelting

Zincite and spinel phases are present in the complex slag systems encountered in zinc/lead sintering and zinc smelting processes. These phases form extensive solid solutions and are stable over a wide range of compositions, temperatures and oxygen partial pressures. Accurate information on the stability of these phases is required in order to develop thermodynamic models of these slag systems. Phase equilibria in the Fe–Zn–O system have been experimentally studied for a range of conditions, between 900°C and 1580°C and oxygen partial pressures (pO2) between air and metallic iron saturation, using equilibration and quenching techniques. The compositions of the phases were measured using Electron probe X-ray microanalysis (EPMA). The ferrous and ferric bulk iron concentrations were determined using a specially developed wet-chemical analysis procedure based on the use of ammonium metavanadate. XRD was used to confirm phase identification. A procedure was developed to overcome the problems associated with evaporation of zinc at low pO2 values and to ensure the achievement of equilibria. An isothermal section of the system FeO–Fe2O3–ZnO at high ZnO concentrations at 1200°C was constructed. The maximum solubilities of iron and zinc in zincite and spinel phases in equilibrium were determined at pO2 = 1 × 10-6 atm at 1200°C and 1300°C. The morphology of the zincite crystals sharply changes in air between 1200–1300°C from rounded to plate-like. This is shown to be associated with significant increase in total iron concentration, the additional iron being principally in the form of ferric iron. Calculations performed by FactSage with a thermodynamically optimised database have been compared with the experimental results.

Quantum phase-space simulations of fermions and bosons

We introduce a unified Gaussian quantum operator representation for fermions and bosons. The representation extends existing phase-space methods to Fermi systems as well as the important case of Fermi-Bose mixtures. It enables simulations of the dynamics and thermal equilibrium states of many-body quantum systems from first principles. As an example, we numerically calculate finite-temperature correlation functions for the Fermi Hubbard model, with no evidence of the Fermi sign problem. (c) 2005 Elsevier B.V. All rights reserved.

The effects of energy sites on adsorption of Lennard–Jones fluids and phase transition in carbon slit pore of finite length a computer simulation study

A Monte Carlo simulation method is Used 10 study the effects of adsorption strength and topology of sites on adsorption of simple Lennard-Jones fluids in a carbon slit pore of finite length. Argon is used as a model adsorbate, while the adsorbent is modeled as a finite carbon slit pore whose two walls composed of three graphene layers with carbon atoms arranged in a hexagonal pattern. Impurities having well depth of interaction greater than that of carbon atom are assumed to be grafted onto the surface. Different topologies of the impurities; corner, centre, shelf and random topologies are studied. Adsorption isotherms of argon at 87.3 K are obtained for pore having widths of 1, 1.5 and 3 11111 using a Grand Canonical Monte Carlo simulation (GCMC). These results are compared with isotherms obtained for infinite pores. It is shown that the Surface heterogeneity affects significantly the overall adsorption isotherm, particularly the phase transition. Basically it shifts the onset of adsorption to lower pressure and the adsorption isotherms for these four impurity models are generally greater than that for finite pore. The positions of impurities on solid Surface also affect the shape of the adsorption isotherm and the phase transition. We have found that the impurities allocated at the centre of pore walls provide the greatest isotherm at low pressures. However when the pressure increases the impurities allocated along the edges of the graphene layers show the most significant effect on the adsorption isotherm. We have investigated the effect of surface heterogeneity on adsorption hysteresis loops of three models of impurity topology, it shows that the adsorption branches of these isotherms are different, while the desorption branches are quite close to each other. This suggests that the desorption branch is either the thermodynamic equilibrium branch or closer to it than the adsorption branch. (c) 2005 Elsevier Inc. All rights reserved.