Ab Initio Studies On Phase Behavior of Barium Titanate

2002 ◽  
Vol 718 ◽  
Author(s):  
Mustafa Uludogan ◽  
Tahir Cagin ◽  
William A. Goddard
Keyword(s):  
Equation Of State ◽  
Barium Titanate ◽  
Ab Initio ◽  
Phase Transformations ◽  
Phase Behavior ◽  
Tetragonal Phase ◽  
Structure Equation ◽  
Cubic Phase ◽  
Orthorhombic Structure ◽  
Dft Methods

AbstractUsing DFT methods we have studied structure, equation of state, and phase behavior of BaTiO3. We have identified the pressure induced phase transformations from the rhombohedral to orthorhombic structure at ca. 5 GPa and from tetragonal phase to cubic phase at ca. 7.5 GPa.

Ferroelectric Domain Structure of Pb(Zr.52Ti.48)03

1980 ◽  
Vol 38 ◽  
pp. 214-215
Author(s):  
E.K. Goo ◽  
R.K. Mishra
Keyword(s):  
Phase Transformation ◽  
Domain Structure ◽  
Tetragonal Phase ◽  
Ferroelectric Domain ◽  
Cubic Phase ◽  
Ion Milling ◽  
Thin Foils ◽  
Ferroelectric Domain Structure ◽  
Ferroelectric Domains

Ferroelectric domains are twins that are formed when PZT undergoes a phase transformation from a non-ferroelectric cubic phase to a ferroelectric tetragonal phase upon cooling below ∼375°C.,1 The tetragonal phase is spontaneously polarized in the direction of c-axis, making each twin a ferroelectric domain. Thin foils of polycrystalline Pb (Zr.52Ti.48)03 were made by ion milling and observed in the Philips EM301 with a double tilt stage.

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

2018 ◽  
Author(s):  
Danilo Carmona ◽  
David Contreras ◽  
Oscar A. Douglas-Gallardo ◽  
Stefan Vogt-Geisse ◽  
Pablo Jaque ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Hydroxyl Radical ◽  
Ab Initio ◽  
Fenton Reaction ◽  
Basis Set ◽  
Basis Sets ◽  
Dft Methods ◽  
Elementary Steps ◽  
Oxygen Oxygen ◽  
Complete Basis Set

The Fenton reaction plays a central role in many chemical and biological processes and has various applications as e.g. water remediation. The reaction consists of the iron-catalyzed homolytic cleavage of the oxygen-oxygen bond in the hydrogen peroxide molecule and the reduction of the hydroxyl radical. Here, we study these two elementary steps with high-level ab-initio calculations at the complete basis set limit and address the performance of different DFT methods following a specific classification based on the Jacob´s ladder in combination with various Pople's basis sets. Ab-initio calculations at the complete basis set limit are in agreement to experimental reference data and identified a significant contribution of the electron correlation energy to the bond dissociation energy (BDE) of the oxygen-oxygen bond in hydrogen peroxide and the electron affinity (EA) of the hydroxyl radical. The studied DFT methods were able to reproduce the ab-initio reference values, although no functional was particularly better for both reactions. The inclusion of HF exchange in the DFT functionals lead in most cases to larger deviations, which might be related to the poor description of the two reactions by the HF method. Considering the computational cost, DFT methods provide better BDE and EA values than HF and post--HF methods with an almost MP2 or CCSD level of accuracy. However, no systematic general prediction of the error based on the employed functional could be established and no systematic improvement with increasing the size in the Pople's basis set was found, although for BDE values certain systematic basis set dependence was observed. Moreover, the quality of the hydrogen peroxide, hydroxyl radical and hydroxyl anion structures obtained from these functionals was compared to experimental reference data. In general, bond lengths were well reproduced and the error in the angles were between one and two degrees with some systematic trend with the basis sets. From our results we conclude that DFT methods present a computationally less expensive alternative to describe the two elementary steps of the Fenton reaction. However, choice of approximated functionals and basis sets must be carefully done and the provided benchmark allows a systematic validation of the electronic structure method to be employed

scholarly journals Revisiting Kelvin equation and Peng–Robinson equation of state for accurate modeling of hydrocarbon phase behavior in nano capillaries

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Ilyas Al-Kindi ◽  
Tayfun Babadagli
Keyword(s):  
Experimental Data ◽  
Surface Tension ◽  
Equation Of State ◽  
Phase Behavior ◽  
Pore Radius ◽  
Microfluidic Chips ◽  
Tight Sandstone ◽  
Kelvin Equation ◽  
Rock Samples ◽  
Robinson Equation

AbstractThe thermodynamics of fluids in confined (capillary) media is different from the bulk conditions due to the effects of the surface tension, wettability, and pore radius as described by the classical Kelvin equation. This study provides experimental data showing the deviation of propane vapour pressures in capillary media from the bulk conditions. Comparisons were also made with the vapour pressures calculated by the Peng–Robinson equation-of-state (PR-EOS). While the propane vapour pressures measured using synthetic capillary medium models (Hele–Shaw cells and microfluidic chips) were comparable with those measured at bulk conditions, the measured vapour pressures in the rock samples (sandstone, limestone, tight sandstone, and shale) were 15% (on average) less than those modelled by PR-EOS.

scholarly journals Pore-Scale Simulation of Confined Phase Behavior with Pore Size Distribution and Its Effects on Shale Oil Production

Energies ◽  
2021 ◽  
Vol 14 (5) ◽  
pp. 1315
Author(s):  
Jingwei Huang ◽  
Hongsheng Wang
Keyword(s):  
Phase Equilibrium ◽  
Equation Of State ◽  
Pore Size Distribution ◽  
Phase Behavior ◽  
Pore Size ◽  
Size Distribution ◽  
Critical Role ◽  
Shale Oil ◽  
Pore Scale ◽  
Modified Equation

Confined phase behavior plays a critical role in predicting production from shale reservoirs. In this work, a pseudo-potential lattice Boltzmann method is applied to directly model the phase equilibrium of fluids in nanopores. First, vapor-liquid equilibrium is simulated by capturing the sudden jump on simulated adsorption isotherms in a capillary tube. In addition, effect of pore size distribution on phase equilibrium is evaluated by using a bundle of capillary tubes of various sizes. Simulated coexistence curves indicate that an effective pore size can be used to account for the effects of pore size distribution on confined phase behavior. With simulated coexistence curves from pore-scale simulation, a modified equation of state is built and applied to model the thermodynamic phase diagram of shale oil. Shifted critical properties and suppressed bubble points are observed when effects of confinement is considered. The compositional simulation shows that both predicted oil and gas production will be higher if the modified equation of state is implemented. Results are compared with those using methods of capillary pressure and critical shift.

Tetragonal phase of cylinders self-assembled from binary blends of AB diblock and (A′B)nstar copolymers

2017 ◽  
Vol 19 (37) ◽  
pp. 25754-25763 ◽  
Author(s):  
Wenbo Jiang ◽  
Yicheng Qiang ◽  
Meijiao Liu ◽  
Weihua Li ◽  
Feng Qiu ◽  
...  
Keyword(s):  
Field Theory ◽  
Phase Behavior ◽  
Tetragonal Phase ◽  
Binary Blends ◽  
Consistent Field ◽  
Star Copolymers ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Assembled ◽  
Self Consistent Field Theory

The phase behavior of binary blends composed of AB diblock and (A′B)nstar copolymers is studied using the polymeric self-consistent field theory, focusing on the formation and stability of the stable tetragonal phase of cylinders.

Static and Dynamic Comparison of Equation of State Solid Model and PC-SAFT for Modeling Asphaltene Phase Behavior

2016 ◽  
Author(s):  
Ali Abouie ◽  
Mohsen Rezaveisi ◽  
Saeedeh Mohebbinia ◽  
Kamy Sepehrnoori
Keyword(s):  
Equation Of State ◽  
Phase Behavior ◽  
Solid Model

scholarly journals Curvature-Based Equation of State for Microemulsion-Phase Behavior

SPE Journal ◽  
2018 ◽  
Vol 24 (02) ◽  
pp. 647-659 ◽  
Author(s):  
V. A. Torrealba ◽  
R. T. Johns ◽  
H.. Hoteit
Keyword(s):  
Equation Of State ◽  
Phase Behavior ◽  
Oil Recovery ◽  
Industrial Applications ◽  
Data Availability ◽  
Behavior Modeling ◽  
Average Curvature ◽  
Wide Range ◽  
Definition Of ◽  
Spheroidal Geometry

Summary An accurate description of the microemulsion-phase behavior is critical for many industrial applications, including surfactant flooding in enhanced oil recovery (EOR). Recent phase-behavior models have assumed constant-shaped micelles, typically spherical, using net-average curvature (NAC), which is not consistent with scattering and microscopy experiments that suggest changes in shapes of the continuous and discontinuous domains. On the basis of the strong evidence of varying micellar shape, principal micellar curves were used recently to model interfacial tensions (IFTs). Huh's scaling equation (Huh 1979) also was coupled to this IFT model to generate phase-behavior estimates, but without accounting for the micellar shape. In this paper, we present a novel microemulsion-phase-behavior equation of state (EoS) that accounts for changing micellar curvatures under the assumption of a general-prolate spheroidal geometry, instead of through Huh's equation. This new EoS improves phase-behavior-modeling capabilities and eliminates the use of NAC in favor of a more-physical definition of characteristic length. Our new EoS can be used to fit and predict microemulsion-phase behavior irrespective of IFT-data availability. For the cases considered, the new EoS agrees well with experimental data for scans in both salinity and composition. The model also predicts phase-behavior data for a wide range of temperature and pressure, and it is validated against dynamic scattering experiments to show the physical significance of the approach.

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