Simulation of Coal Conversion Reactor Environments

CORROSION ◽  
1980 ◽  
Vol 36 (4) ◽  
pp. 167-173 ◽  
Author(s):  
RICHARD A. COOKE ◽  
OWEN F. DEVEREUX
Keyword(s):  
Gas Phase ◽  
Equilibrium Constants ◽  
Multiple Equilibrium ◽  
Carbon Phase ◽  
Coal Gas ◽  
Coal Gasifier ◽  
Molten Sodium ◽  
Partial Pressures ◽  
Activity Ratios ◽  
Salt Phase

Abstract Two models simulating the coal gasifier environment are described; Model 1 comprises coal gas components and a molten sodium salt phase, while Model 2 also includes a solid carbon phase. The use of equilibrium constants to compute the equilibrium state of an open system and the occurrence of multiple equilibrium states are detailed. Representative computations pertaining to the two models are shown in which dependent partial pressures and activity ratios are computed as function of temperature, total pressure, and the partial pressures of hydrogen, carbon monoxide, and hydrogen sulfide. The dominant anion in the liquid phase is mapped as a function of equilibrium gas phase composition.

A polycentric growth model of gallium arsenide epitaxial layers from the gas phase with simultaneous diffusion, adsorption and chemical reaction

1988 ◽  
Vol 53 (12) ◽  
pp. 2995-3013
Author(s):  
Emerich Erdös ◽  
Jindřich Leitner ◽  
Petr Voňka ◽  
Josef Stejskal ◽  
Přemysl Klíma
Keyword(s):  
Growth Rate ◽  
Gallium Arsenide ◽  
Epitaxial Growth ◽  
Gas Phase ◽  
Surface Reaction ◽  
Quantitative Description ◽  
The Other ◽  
Rate Equations ◽  
Impact Interaction ◽  
Partial Pressures

For a quantitative description of the epitaxial growth rate of gallium arsenide, two models are proposed including two rate controlling steps, namely the diffusion of components in the gas phase and the surface reaction. In the models considered, the surface reaction involves a reaction triple - or quadruple centre. In both models three mechanisms are considered which differ one from the other by different adsorption - and impact interaction of reacting particles. In every of the six cases, the pertinent rate equations were derived, and the models have been confronted with the experimentally found dependences of the growth rate on partial pressures of components in the feed. The results are discussed with regard to the plausibility of individual mechanisms and of both models, and also with respect to their applicability and the direction of further investigations.

scholarly journals PECVD of Hexamethyldisiloxane Coatings Using Extremely Asymmetric Capacitive RF Discharge

Materials ◽  
2020 ◽  
Vol 13 (9) ◽  
pp. 2147
Author(s):  
Žiga Gosar ◽  
Janez Kovač ◽  
Denis Đonlagić ◽  
Simon Pevec ◽  
Gregor Primc ◽  
...  
Keyword(s):  
Thin Films ◽  
Gas Phase ◽  
Discharge Chamber ◽  
Depth Profiling ◽  
Dust Particles ◽  
Rf Discharge ◽  
Plasma Parameters ◽  
Entire Volume ◽  
Partial Pressures ◽  
Pressure Discharge

An extremely asymmetric low-pressure discharge was used to study the composition of thin films prepared by PECVD using HMDSO as a precursor. The metallic chamber was grounded, while the powered electrode was connected to an RF generator. The ratio between the surface area of the powered and grounded electrode was about 0.03. Plasma and thin films were characterised by optical spectroscopy and XPS depth profiling, respectively. Dense luminous plasma expanded about 1 cm from the powered electrode while a visually uniform diffusing plasma of low luminosity occupied the entire volume of the discharge chamber. Experiments were performed at HMDSO partial pressure of 10 Pa and various oxygen partial pressures. At low discharge power and small oxygen concentration, a rather uniform film was deposited at different treatment times up to a minute. In these conditions, the film composition depended on both parameters. At high powers and oxygen partial pressures, the films exhibited rather unusual behaviour since the depletion of carbon was observed at prolonged deposition times. The results were explained by spontaneous changing of plasma parameters, which was in turn explained by the formation of dust in the gas phase and corresponding interaction of plasma radicals with dust particles.

Hydrogen bonding in the gas phase: the thermodynamic properties of hydrogen fluoride-ether complexes and their far infrared spectra

1971 ◽  
Vol 322 (1548) ◽  
pp. 137-146 ◽  
Keyword(s):  
Hydrogen Bonding ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Equilibrium Constants ◽  
Far Infrared ◽  
Methyl Ethyl ◽  
Rotational Contour ◽  
Stretching Vibration ◽  
Conformational Rearrangements ◽  
Far Infrared Spectra

The equilibrium constants of gas-phase complexes of HF with dimethyl, methyl ethyl and diethyl ether have been measured at several temperatures using the Benesi-Hildebrand approximation on the absorption band of the HF stretching vibration in the complex. From these, values of Δ H of — 43, — 38 and — 30 kJ mol -1 respectively, have been determined. They are interpreted in terms of conformational rearrangements of the ethers when they form hydrogen bonds. The far infrared spectra of the complexes with both HF and DF have also been recorded and in each case a band observed at around 180 cm -1 which is assigned to the intermolecular stretching mode of vibration. For the complex between HF and dimethyl ether a rotational contour has been observed at about 10 cm -1 .

An Evaluation of Simplified Models for Surface Kinetics in Movpe Processes

1988 ◽  
Vol 131 ◽  
Author(s):  
Max Tirtowidjojo ◽  
Richard Pollard
Keyword(s):  
Gas Flow ◽  
Equilibrium Constants ◽  
Operating Conditions ◽  
Surface Kinetics ◽  
Partial Pressures ◽  
Alternative Approach ◽  
Process Behavior ◽  
Parameter Values ◽  
Rate Limiting ◽  
Reactor Pressure

ABSTRACTA general MOVPE model has been used to assess the applicability of simplified representations for surface kinetics. With the general model, predictions for GaAs deposition on (111 )Ga using trimethylgallium and arsine show excellent agreement with observed growth rates. However, if Langmuir-Hinshelwood kinetics is assumed, the model only matches the deposition rates over a narrow range of operating conditions, even when several rate-limiting steps are included. This limitation arises because combinations of equilibrium constants and local partial pressures often do not give reasonable approximations for the surface concentrations of reactive intermediates. The form of the Langmuir-Hinshelwood relation(s) and the parameter values can be fitted empirically to experimental data, but this could lead to erroneous conclusions concerning process behavior and the model would have limited predictive capabilities. An alternative approach is to use surface reaction probabilities, but they can only be applied in an empirical fashion and their magnitudes depend on gas flow rate, inlet composition, and reactor pressure as well as surface temperature.

Gas-phase basicities of amides and imidates. Estimation of protomeric equilibrium constants by the basicity method in the gas phase

1979 ◽  
Vol 101 (6) ◽  
pp. 1361-1368 ◽  
Author(s):  
Donald H. Aue ◽  
L. D. Betowski ◽  
William R. Davidson ◽  
Michael T. Bowers ◽  
Peter Beak ◽  
...  
Keyword(s):  
Gas Phase ◽  
Equilibrium Constants ◽  
Gas Phase Basicities

Some phase relationships between basic bismuth chlorides in aqueous solutions at 25 °C

1987 ◽  
Vol 65 (12) ◽  
pp. 2824-2829 ◽  
Author(s):  
Peter Taylor ◽  
Vincent J. Lopata
Keyword(s):  
Aqueous Solutions ◽  
Equilibrium Constants ◽  
Natural Occurrence ◽  
Chloride Solutions ◽  
Gibbs Energies ◽  
Activity Ratios ◽  
Aqueous Chloride ◽  
The Stability ◽  
Experimental Values ◽  
Phase Relationships

Observations are reported on the interconversion of solid α-Bi2O3, Bi12O17Cl2, BiOCl, and a daubréeite-like phase tentatively identified as Bi2O2(OH)Cl, in aqueous chloride solutions at 25 °C. Equilibrium constants, K, for these interconversions are expressed as anion activity ratios, {Cl−}/{OH−}. Experimental values of K for equilibrium between Bi2O3 and each of the chlorides are 100.56 ± 0.20 for Bi12O17Cl2, 101.5 ± 0.4 for Bi2O2(OH)Cl, and 103.13 ± 0.04 for BiOCl; the fatter two represent metastable equilibria. These equilibrium constants yielded the following estimates of Gibbs energies of formation: Bi12O17Cl2, −3141 ± 6 kJ mol−1;"Bi2O2(OH)Cl", −696 ± 4 kJ mol−1; BiOCl, −321.5 ± 1.3 kJ mol−1. Phase relationships among these solids are discussed, with reference to natural occurrence, other bismuth oxychlorides, and the stability of other basic salts of bismuth.

Absolute gas-phase acidities of CH3NH2, C2H5NH2, (CH3)2 NH, and (CH3)3N

1976 ◽  
Vol 54 (10) ◽  
pp. 1624-1642 ◽  
Author(s):  
Gervase I. Mackay ◽  
Ronald S. Hemsworth ◽  
Diethard K. Bohme
Keyword(s):  
Equilibrium Constant ◽  
Gas Phase ◽  
Equilibrium Constants ◽  
Heats Of Formation ◽  
Molecular Orbital Calculations ◽  
Electron Affinities ◽  
Flowing Afterglow ◽  
Experimental Assessment ◽  
Gas Phase Acidity ◽  
Conjugate Bases

The flowing afterglow technique has been employed in measurements of the rate and equilibrium constants at 296 ± 2 K for reactions of the type[Formula: see text]and[Formula: see text]where R1 and R2 may be H, CH3, or C2H5. The equilibrium constant measurements provided absolute values for the intrinsic (gas-phase) acidities of the Brønsted acids CH3NH2, C2H5NH2, (CH3)2NH, and (CH3)3N, the heats of formation of their conjugate bases, and the electron affinities of the corresponding radicals R1R2N. Proton removal energies, ΔG0298/(kcal mol−1), were determined to be 395.7 ± 0.7 for [Formula: see text] 391.7 ± 0.7 for [Formula: see text] 389.2 ± 0.6 for [Formula: see text] and > 396 for [Formula: see text] Heats of formation, ΔH0f.,298, were determined to be 30.5 ± 1.5 for CH3NH−, 21.2 ± 1.5 for C2H5NH−, and 24.7 ± 1.4 for (CH3)2N−. Electron affinities (in kcal mol−1) were determined to be 13.1 ± 3.5 for CH3NH, 17 ± 4 for C2H5NH, and 14.3 ± 3.4 for (CH3)2N. These results quantify earlier conclusions regarding the intrinsic effects of substituents on the gas-phase acidity of amines and provide an experimental assessment of recent molecular orbital calculations of proton removal energies for alkylamines.

The sorption of krypton and xenon in zeolites at high pressures and temperatures I. Chabazite

1972 ◽  
Vol 326 (1566) ◽  
pp. 315-330 ◽  
Keyword(s):  
Gas Phase ◽  
Thermodynamic Equilibrium ◽  
High Pressures ◽  
Equilibrium Constants ◽  
Standard State ◽  
Temperature Range ◽  
Thermodynamic Relationship ◽  
High Pressures And Temperatures

Isotherms of Kr and Xe in chabazite have been obtained for absolute sorption and for Gibbs excess sorption, in the temperature range 150 to 450 °C and at pressures up to 100 atm. Thermodynamic equilibrium constants for distribution of gas between the crystals and the gas phase, standard state concentrations and heats of sorption have been determined. At the highest pressures differences between absolute sorption and Gibbs excess sorption were large. The change of equilibrium fugacity with temperature for given absolute and Gibbs excess sorptions yielded two differential heats of sorption and two differential entropies of the sorbate. These heats, and the corresponding entropies, differed numerically and in their dependence upon amount sorbed. The thermodynamic relationship between the two heats has been derived and discussed.

Sign in / Sign up

Export Citation Format

Share Document