The Thermodynamic Treatment of Chemical Equilibria in Systems Composed of Real Gases. I. An Approximate Equation for the Mass Action Function Applied to the Existing Data on the Haber Equilibrium

Abstract

All of the equilibrium data on the ammonia synthesis reaction, which cover an extreme temperature range of from 325' to 952'C and an extreme pressure range (at some temperatures) of from 10 to 1000 atmospheres, are correlated with the compressibility and heat capacity data on the pure reacting gases by means of a rational and relatively simple equation for the mass action function E". In this equation the effect of temperature and of pressure on X"are separated, the relation for the temperature eRect being exact, but certain approximations being introduced for the sake of simplicity into the relation for the pressure eRect.All of the data on the ammonia synthesis equilibrium are represented within the experImental accuracy by the use of only two adjustable constants.

Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble

“…The equilibrium compositions obtained with serial Rx/CFC are in excellent agreement with those obtained from the conventional RxMC and parallel Rx/CFC. For the ammonia synthesis reaction, excellent agreement between the results of serial Rx/CFC and experimental measured mixture compositions 74 was found as well. For systems at high pressures, the acceptance probability of the reaction trial move is improved by a factor of 2 to 3 (depending on the system under study) compared to parallel Rx/CFC.…”

“…Mole fractions of ammonia at equilibrium obtained from serial Rx/CFC simulations (symbols), experiments (solid lines), 74 and equation of state modeling using the Peng–Robinson equation of state (dashed lines) at 573 K (blue), 673 K (green), 773 K (purple), and 873 K (red) as a function of pressure. All simulations start with a random configuration of 120 N 2 , 360 H 2 molecules, and no ammonia molecules.…”

Decomposition of supercritical ammonia and modeling of supercritical ammonia–nitrogen–hydrogen solutions with applicability toward ammonothermal conditions

“…The values for the reference molar energy, ‫,ݑ‬ and molar entropy, ‫,ݏ‬ of the gas at ܶ and the molar volume ܸ ݊ ⁄ are set to 0 for ܶ ൌ 273.13 ‫ܥ°‬ and using the applicable molar volume. For the purpose of this study, the integration constants ‫ܫ‬ and ‫ܬ‬ were based on experimentally determined values as they were deemed more accurate 38 and set equal to ‫ܫ‬ ൌ െ 38319 J / mol and ‫ܬ‬ ൌ െ5.33239.…”

Dynamic Model of an Ammonia Synthesis Reactor based on Open Information

“…The value for K p can be computed using available correlations. The Gillespie-Beattie correlation is selected as the most suitable correlation for this system (Gillespie and Beattie, 1930). The correlation is…”