Autoclave Simulation

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OLI simulation for autoclave experiments

Why use simulation for autoclave experiments? The main purpose for using electrolyte simulation prior to performing an autoclave experiment is so that the experiment more precisely matches the specified conditions.

A limiting condition of autoclave experiments is that once the autoclave is sealed and at experimental pressure and temperature, it is difficult and sometimes impossible to sample and measure the final phase compositions within the vessel. Consequently, one cannot know for sure if the experiment meets the design specifications.

Electrolyte thermodynamic modeling with OLI reduces the uncertainty in setting up autoclave conditions. OLI calculations incorporate the chemical reactivity of species like CO2 and H2S, and can predict their composition among the aqueous, gas, hydrocarbon, and solid phases. As such, a number of benefits are achieved:


  • Predict the reactive gas partial pressures at the elevated temperatures and pressures
  • Predict the aqueous phase properties, such as pH, alkalinity, conductivity, osmotic pressures
  • Predict the solubility of reactive gases into a hydrocarbon phase and the consequential effect of this phase on the final gas partial pressures
  • Predict the formation of solid phases, such as FeS, FeCO3, CaCO3 or other phases that may affect the final properties or a corrosion study
  • Predict the dissolved aqueous species concentrations and properties. From this, the reactivity of these species to metal corrosion can be estimated
  • Determine how much material (e.g., grams of CO2 and H2S) is needed to be add to the autoclave so that the experiment meets the total pressures and partial pressures specified in the experimental procedure

Accessing this case template

Please contact us at for information on how to access the software and a case template for modeling an autoclave experiment, or to arrange for OLI to conduct a Simulation Study for your autoclave experiments