8 results on '"Phase boundaries"'
Search Results
2. Modeling the phase behaviour of bitumen/n-alkane systems with the cubic plus association (CPA) equation of state
- Author
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Harvey W. Yarranton, Georgios M. Kontogeorgis, Alay Arya, and Yechun Zhang
- Subjects
Asphaltene yield ,General Chemical Engineering ,Phase boundaries ,General Physics and Astronomy ,Thermodynamics ,02 engineering and technology ,01 natural sciences ,law.invention ,chemistry.chemical_compound ,020401 chemical engineering ,n-alkane ,law ,Propane ,Phase compositions ,0204 chemical engineering ,Physical and Theoretical Chemistry ,Distillation ,Asphaltene ,Alkane ,chemistry.chemical_classification ,010405 organic chemistry ,0104 chemical sciences ,Solvent ,chemistry ,Asphalt ,Bitumen ,Cubic plus association equation of state ,Acentric factor ,Saturation (chemistry) ,Phase behavior - Abstract
The cubic-plus-association equation of state was applied to model the phase behaviour of bitumen/n-alkane systems including saturation pressures, liquid-liquid boundaries, yields, and phase compositions. Yield is defined here as the mass of bitumen in the heavy phase divided by the mass of bitumen in the feed. To implement the model, the bitumen was divided into a set of pseudo-components based on a distillation assay and either the n-pentane insoluble content of the oil (CPA-C5 approach) or the propane insoluble content (CPA-C3 approach). The pseudo-components in the solvent insoluble part of the oil were defined as self-associating components, all other pseudo-components were non-associating. The critical properties and acentric factor for each pseudo-component were determined from established correlations. A set of CPA parameters was then developed to fit the available phase behavior data. The self-associating pseudo-components were assigned a distribution of self-association energies in order to capture the sequential partitioning of asphaltenes to the heavy phase upon solvent addition or in different solvents. Both approaches matched the phase behavior data for mixtures of bitumen with n-pentane and higher carbon number n-alkanes almost to within the experimental error. The CPA-C3 approach also matched the phase behavior data for mixtures of propane and bitumen. The CPA-C5 approach could not match the yield data for propane diluted bitumen but was more straightforward to implement and was less computationally intensive because it employed fewer self-associating components. To apply either approach to another oil, only the self-association energy of the self-associating pseudo-components need be adjusted. The cross-association energy between the solvent and the self-associating pseudo-components must be tuned for any new solvent.
- Published
- 2019
- Full Text
- View/download PDF
3. Fully coupled segregation and precipitation kinetics model with ab initio input for the Fe-Au system.
- Author
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Scheiber, D., Svoboda, J., Fischer, F.D., Böhm, H.J., and Romaner, L.
- Subjects
- *
PRECIPITATION (Chemistry) kinetics , *CRYSTAL grain boundaries , *PREDICTION models , *DISCONTINUOUS precipitation - Abstract
For designing new and improved materials, predictive modeling of precipitation and segregation kinetics is required. So far, no modeling approach is available that couples precipitation with ab initio segregation data. We derive the mathematical basis for a model to describe segregation and precipitation kinetics with grain boundary segregation energies obtained from ab initio simulations. The model is implemented rigorously and validated with experimental data on a Fe-Au system from literature. [Display omitted] [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF
4. Interface dislocations and grain boundary disconnections using Smith normal bicrystallography.
- Author
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Admal, Nikhil Chandra, Ahmed, Tusher, Martinez, Enrique, and Po, Giacomo
- Subjects
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CRYSTAL grain boundaries , *TWIN boundaries , *CRYSTALLINE interfaces , *GRAIN , *MATRICES (Mathematics) , *COINCIDENCE , *THERMODYNAMICS - Abstract
[Display omitted] The CSL/DSCL model for interfaces in crystalline materials offers a unified framework to study interface dislocations in phase boundaries and disconnections in grain boundaries. The model relies on the existence of a coincidence relation between the two lattices that meet at an interface. The model's ability to quantitatively predict the thermodynamics and kinetics of interfaces has been demonstrated for a limited set of symmetric tilt grain boundaries (STGBs) in cubic materials and twin boundaries. However, the lack of a general framework of interface defects prevents its applicability to arbitrary rational boundaries. In this paper, we present a mathematical framework based on the Smith normal form (SNF) for integer matrices to study the bicrystallography of rational phase and grain boundaries. One of the main results of the paper is a constructive proof of the invariance of the coincident site lattice (CSL) under discrete relative displacements of the parent lattices (of possibly different kind) by a displacement shift complete lattice (DSCL) vector. In addition, we obtain necessary and sufficient conditions on two lattices, related by not only rotations but also lattice distortions, for the existence of a coincidence relation. We first apply these results to explore coincidence relations in arbitrary phase boundaries, and study interface dislocations. In particular, we demonstrate the framework for a phase boundary formed by a strained hexagonal lattice and a square lattice. As a second application, we show how to enumerate all possible (geometric) disconnection modes in arbitrary rational grain boundaries, including glide and non-glide modes in both STGBs and asymmetric-tilt grain boundaries (ATGBs). The constructive nature of the framework lends itself to an algorithmic implementation based exclusively on integer matrix algebra to construct all interfaces that admit CSLs up to a prescribed size, and determine disconnection modes in grain boundaries. We demonstrate the use of SNF bicrystallography on selected bicrystal misorientation axes/angles in face-centered cubic (fcc), body-centered cubic (bcc), and hexagonal (hex) lattices. [ABSTRACT FROM AUTHOR]
- Published
- 2022
- Full Text
- View/download PDF
5. Phase equilibrium in non-fluids and non-fluid mixtures
- Author
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Samohýl, Ivan and Pabst, Willi
- Subjects
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THERMODYNAMIC equilibrium , *PHASE equilibrium , *MAXWELL equations , *NONLINEAR mechanics , *ANALYTICAL mechanics , *EQUILIBRIUM , *THERMODYNAMICS - Abstract
A criterion of phase equilibrium for mixtures of materials with arbitrary symmetry (e.g. between solid and fluid or two solid mixture phases) is deduced using a rational thermodynamics approach. This criterion, known also as Maxwell relation, is expressed via the difference of chemical potential tensors (Eshelby tensors) on the singular surface dividing the bulk phases.The thermomechanical balance equations, the entropy inequality and the Maxwell relation for phase equilibrium are given first for the case of pure (one-constituent) materials of arbitrary symmetry and then for the case of mixtures (including chemically reacting ones) of arbitrary symmetry.In the special case of fluids it is shown that the chemical potential tensors reduce to the classical scalar chemical potentials and the Maxwell relations to the classical thermodynamic criterion for the phase equilibrium.. [Copyright &y& Elsevier]
- Published
- 2004
- Full Text
- View/download PDF
6. Experimental Investigation of the Binary Mn-Sb Phase Diagram
- Author
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Herbert Ipser, Peter Kainzbauer, and Klaus W. Richter
- Subjects
010302 applied physics ,melting temperatures ,Chemistry ,Metals and Alloys ,Thermodynamics ,Binary number ,Mn-Sb system ,02 engineering and technology ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,phase diagram ,Ferromagnetism ,Lattice (order) ,0103 physical sciences ,Metallic materials ,Materials Chemistry ,phase boundaries ,0210 nano-technology ,Phase diagram ,Eutectic system - Abstract
The binary manganese-antimony (Mn-Sb) phase diagram was reinvestigated in the whole composition range using powder-XRD, DTA and SEM-EDX. The phase boundaries and melting temperatures of the ferromagnetic phases MnSb and Mn2Sb were modified by taking into account the new experimental data. Most of the reaction temperatures could be verified within a range of ±10 °C. Nevertheless, a few temperatures had to be revised, such as the eutectic reaction L → β-Mn + Mn 2 Sb at 893 °C and the eutectoid reaction β-Mn → α-Mn + Mn 2 Sb at 718 °C. The previously reported peritectic melting behavior of MnSb could be confirmed. The variation of the lattice parameters of the NiAs-(B8 1 ) type MnSb phase with composition was determined. A revised version of the of the Mn-Sb phase diagram is presented.
- Published
- 2016
- Full Text
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7. Influence of swelling and diffusion-induced convection on polymer sorption processes
- Author
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Sacide Alsoy, J. L. Duda, Alsoy, Sacide, and Izmir Institute of Technology. Chemical Engineering
- Subjects
Convection ,Phase boundary ,Environmental Engineering ,General Chemical Engineering ,Diffusion ,Phase boundaries ,Mixing (process engineering) ,Thermodynamics ,Phase (matter) ,medicine ,Polymer ,Swelling ,Physics::Atmospheric and Oceanic Physics ,chemistry.chemical_classification ,Quantitative Biology::Biomolecules ,Chemistry ,Sorption ,Organic solvents ,Condensed Matter::Soft Condensed Matter ,Physical chemistry ,medicine.symptom ,Biotechnology - Abstract
Unsteady-state sorption of a vapor or liquid by a polymer is modeled to include the influence of the moving phase boundary associated with the polymer swelling and diffusion-induced convection. A formulation presented clearly elucidates the influence of these two effects on the overall sorption process. Numerical solutions of the model equations indicate the errors that can be induced when swelling or convection are neglected. For most polymer-solvent systems, the influence of the diffusion-induced convection associated with volume changes in mixing can be neglected in the analysis of sorption processes. In contrast, the correction for the moving boundary or swelling of the polymer phase can be quite significant, particularly when a large step change in solvent concentration is considered.
- Published
- 2002
- Full Text
- View/download PDF
8. Glissements aux joints de phases de l'eutectique lamellaire Al-Al2Cu déformé à chaud par cisaillement
- Author
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R. Bonnet and P. Gaymard
- Subjects
plastic deformation ,constitutive law ,applied shear stress ,crystallographic shear ,Thermodynamics ,02 engineering and technology ,loading rate ,high temperature cyclic shear ,interfaces ,633 to 733K ,aluminium alloys ,localized interfacial slidings ,copper alloys ,Physics ,sliding rate ,Al Al sub 2 Cu ,aluminium ,020502 materials ,deformation ,unidirectionally solidified lamellar eutectic ,growth direction ,021001 nanoscience & nanotechnology ,eutectic alloys ,activation energy ,0205 materials engineering ,[PHYS.HIST]Physics [physics]/Physics archives ,Loading rate ,flow stress ,phase boundaries ,macroscopic sliding ,0210 nano-technology - Abstract
Des essais de cisaillements cycliques, à des températures variant de 360 °C à 460 °C, ont été réalisés sur l'eutectique lamellaire Al-Al2Cu(θ) obtenu par solidification dirigée. La cission appliquée est parallèle aux joints Al/θ et à la direction de croissance. L'expérience indique que la contrainte d'écoulement du matériau correspondant à chaque cycle ne dépend pratiquement que de la température et de la vitesse de charge actuelles du matériau. Le glissement macroscopique g résulte de glissements interfaciaux très localisés, délimitant le plus souvent des paquets de lamelles en nombre pair. Ces glissements interfaciaux sont tous proportionnels à g. L'utilisation d'une loi constitutive analogue à celle de Mukherjee, Bird et Dorn (1969) conduit à un exposant m égal à 0,26 pour la vitesse de glissement g et une énergie d'activation apparente voisine de 128 kJ.mole-1.
- Published
- 1981
- Full Text
- View/download PDF
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