Inferno Thermochemistry App

Calculation Results

The results that the app calculates as configured for the specific calculation of the process system are displayed on the Results view. The Results view is displayed once the Calculate button is tapped on the Calculation view, and all the calculations are completed. 

The results are displayed for the single calculation step if all parameters are specified as single values. If any parameter has been specified as a range input, then all the calculation step results are displayed with a page for each calculation step of its result parameter values calculated for the initial and final states, the delta values for relevant parameters, the reaction extents achieved, and component amounts.

If an input parameter was specified as a range, parameters can be selected to be plotted on a separate view as a function of the varied parameter.

Calculation view configured to perform a calculation.

Calculation view configured to perform a calculation.

Results view with the result values of a single calculation step.

Results view with the result values of a single calculation step.

Layout definition of the Results view

The Results view is divided into the following sections.

RESULT PARAMETERS

This section of the Results view lists the values of all thermochemical parameters, calculated for both the Initial and Final states of the selected calculation step. The Initial state values for temperature and pressure would relate to the initial conditions, if specified, otherwise having the same values as the Final state. The delta values ΔEnthalpy, ΔGibbs Free Energy, and ΔGas Volume are calculated as the final state values minus the initial state values, and reported under the Final state heading.

To note, the value for Temperature under the Final state heading would depend on how the calculation is configured. This value could be either the specified temperature, or the temperature solved for a transformation target or equilibrium calculation.

The units of measure with which the parameters are reported are for each as selected in the app settings, and can be changed.

Result Parameters section on the Results view.

Result Parameters section on the Results view.

REACTIONS

All the chemical reactions defined for the process system are listed under the heading REACTIONS on the Results view, displaying the chemical reaction equation and the extent achieved (fraction/percentage). The extent achieved would depend on the calculation definition and would be either the value specified on the Calculation view, or the extent solved for minimizing the Gibbs energy. 

The reaction extent reported, is defined as the fraction or percentage of the limiting reactant component amount, determined stoichiometry. If the amount of any reactant component is however zero, the achieved reaction extent would be zero.

Chemical reactions section on the Results view.

Chemical reactions section on the Results view.

COMPONENT AMOUNTS AND MASSES

The amounts of the components in the process system are reported for the Initial and Final states of the calculation step. Component amounts are reported as the molar amounts under the heading COMPONENT AMOUNTS, and the masses under the heading COMPONENT MASSES. Only components with a non-zero amount for either the Initial or Final states are listed.

For each component, the amount displayed for the Initial state would be the value specified for the calculation on the Calculation view. The final resulting component amount is reported for each component under Final state heading. Components are grouped according to matter state: GasesLiquids, and Solids.

Together with the component amounts, the fraction or percentage (depending on settings) of each component within the matter state group is also reported for both the Initial and Final states (and for both molar amounts and masses).

The totals of each matter state are also reported for both molar amounts and masses, and the amounts and fractions/percentages of both Initial and Final states. To note, the fractions or percentages of the components within a matter state would always add up to unity, for both the Initial and Final states.

 

Component amounts and masses section on the Results view.

Component amounts and masses section on the Results view.

Paging through calculation result steps

When an input parameter of the calculation is specified as a range input, a number of calculation steps are performed. One calculation step is performed for each value of the varied input parameter. Results for each step are displayed on a page of the Results view.

A section is added to the bottom of the Results view, showing in the center the name of the varied parameter and its value for the current displayed results page. Buttons to the left and right allows for paging down and up in parameter values to view results for the different calculation steps.

For the example, the Temperature parameter is specified as a range input on the Calculation view, with set to vary from 25 to 1000°C in steps of 100°C. The results below display the calculation step where the temperature is 625°C. This value of temperature is visible at the bottom of the view, as well as at the top where the value of the temperature Final state is displayed as 625°C.

Calculation view with Temperature as a range input.

Calculation view with Temperature as a range input.

Results view with results where the varied temperature is 625°C.

Results view with results where the varied temperature is 625°C.

Plotting results parameters as a function of an input parameter specified as a range

When an input parameter of the calculation is specified as a range, a plot button would be visible next to each parameter on the Results view. With this, parameters can be selected to be plotted as a function of the varied input parameter.

When at least one parameter is selected to be plotted, another plot button would be visible in the top right of the Results view. If this button is tapped, the plots are generated and displayed on the Plots view. 

For the example where temperature is specified as a range input, results are calculated for all the temperature steps - here with 1 kg of C(s) from an initial condition of 25°C. For example, the plot button has been tapped next to the Enthalpy and Gibbs Free Energy result parameters to select these parameters to be plotted as a function of the varied temperature. Tapping then on the plot button in the top right of the Results view, displays the Plots view with Gibbs energy and Enthalpy plotted as a function of Temperature.

The plots allow to pinch-zoomed with two fingers, and crosshair is displayed on the curve when tapping on a plot.

Results view with Enthalpy and Gibbs energy selected as parameters to plot as a function of the varied Temperature.

Results view with Enthalpy and Gibbs energy selected as parameters to plot as a function of the varied Temperature.

Plots view with Enthalpy and Gibbs energy plotted as a function of the varied Temperature.

Plots view with Enthalpy and Gibbs energy plotted as a function of the varied Temperature.