Reliable Sieverts' constants (Ks) have been calculated within 15 and 60°C, and the following thermodynamic values obtained: ΔHo = −(2.6±0.1) kcal (mol H −1 and ΔSo = −(14.5±0.4) cal K−1 (mol H −1.
Optimal inlet molar flow rate and inlet temperature of exothermic and endothermic sides and pressure of exothermic side have been calculated within the practicable range of temperature and pressure for both sides.
Self- and impurity diffusivities in body-centered-cubic (bcc) iron have been calculated within the formalisms of harmonic transition-state theory and the Le Claire nine-frequency model for vacancy-mediated diffusion.
The reservoir parameter model has been calculated within reservoir architecture model constraints to enable the application of deposition architecture analysis for reservoir assessment and development.
All PageRank scores and modules have been calculated within the Gephi software.
The complete adsorbate has been calculated within a density functional theory (DFT) approach using the Vienna ab Initio Simulation Package (VASP)(37) and the PW91 functiofal(38) of the generalized gradient approximation to model the electron exchange and correlation.
