![]() However, owing to recent advances in their preparation under controlled conditions and to improvements in the experimental techniques for their characterization, an impressive variety of structures have been investigated in the last few years. Indeed, polar oxide surfaces are subject to complex stabilization processes that ultimately determine their physical and chemical properties. ![]() ![]() Fugacity coefficients of pure CO 2 are reproduced mostly within one percent of published reference data.read more read lessĪbstract: Whenever a compound crystal is cut normal to a randomly chosen direction, there is an overwhelming probability that the resulting surface corresponds to a polar termination and is highly unstable. In doing so, mutual solubilities of H 2 O from 15 to 100☌ and CO 2 from 12 to 110☌ and up to 600 bar are generally reproduced within a few percent of experimental values. The method is implemented in a computer routine, and inverse modeling is used to determine, simultaneously, (1) new Redlich-Kwong parameters for the CO 2 -H 2 O mixture, and (2) aqueous solubility constants for gaseous and liquid CO 2 as a function of temperature. ![]() The calculation method and formulation are kept as simple as possible to avoid degrading the performance of numerical models of water-CO 2 flows for which they are intended. (1992), covering a broader range of temperatures and experimental data than those authors, and is readily expandable to a nonideal liquid phase. The procedure is an extension of that used by King et al. In this paper, a noniterative procedure is presented to calculate the composition of the compressed CO 2 and liquid H 2 O phases at equilibrium, based on equating chemical potentials and using the Redlich-Kwong equation of state to express departure from ideal behavior. For the most part, mutual solubilities reported from various sources are in good agreement. These data cover the two-phase region where a CO 2 -rich phase (generally gas) and an H 2 O-rich liquid coexist and are reported as the mutual solubilities of H 2 O and CO 2 in the two coexisting phases. For this purpose, published experimental P - T - X data in this temperature and pressure range are reviewed. read more read lessĪbstract: Evaluating the feasibility of CO 2 geologic sequestration requires the use of pressure-temperature-composition ( P - T - X ) data for mixtures of CO 2 and H 2 O at moderate pressures and temperatures (typically below 500 bar and below 100☌). On the Applicability of DFT to Anions and theFuture of DFT EA Predictions251D. Theoretical EAs for Species with UnknownExperimental EAs251C. Statistical Analysis of DFT Results ThroughComparisons to Experiment and OtherTheoretical Methods248B. Details of Density Functional MethodsEmployed in Tables IV. Layout of Tables 8 and 9: Theoretical DFTElectron Affinities247F. Density Functional Theory (DFT) andElectron Affinities245E. Basis Sets and Theoretical Electron Affinities 244D. Present Status of Theoretical Electron AffinityPredictions243C. Theoretical Predictions of MolecularElectron Affinities243B. Theoretical Predictions of Atomic ElectronAffinities2422. Theoretical Determination of Electron Affinities 242A. Layout of Table 10: ExperimentalPhotoelectron Electron Affinities242III. Some Thermochemical Uses of ElectronAffinities241F. Time-of-Flight Negative Ion PhotoelectronSpectroscopy239E. Experimental Photoelectron Electron Affinities 235A. Definitions of Molecular Electron Affinities 233II. Definitions of Atomic Electron Affinities 233B. Chemistry: Chemical engineering and processing, Chemistry: Chemical thermodynamics and chemical properties, Standards: Reference data, Chemistry: Thermochemical properties, Chemistry: Analytical chemistry, Physics: Spectroscopyĭidn't find what you're looking for? Suggest a dataset here.Abstract: I.
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