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Using the App

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Mk-learning-python07 edited this page Sep 16, 2026 · 1 revision

Using the app

Quick start

  1. Leave the default preset Zeolite 13X — CO₂/N₂ selected. It reproduces the validated case from Wilkins & Rajendran (2019).
  2. Choose Adsorption or Desorption in the sidebar.
  3. Click ▶ Run Simulation.
  4. The solve runs in a separate Python process, so the page stays responsive — switch tabs or edit fields while it works, or click ✕ Cancel to stop it.
  5. Read the results in the Charts, Mass Balance, Computed Params and Raw Data tabs.

A guided tour is built into the app, and the How To Use tab documents every control in the sidebar.

The tabs

Charts. Outlet mole fraction (the breakthrough curve itself), normalised outlet molar flow, column temperature profiles at three fixed axial positions (25 / 50 / 75 % of the bed) plus an optional custom probe, outlet pressure, outlet velocity, adsorbed loading in the last cell, and wall temperature. Every chart plots against real time or dimensionless $\tau$.

Mass Balance. Closure for both components against a dual reference — inlet minus outlet flux, and accumulated moles in gas plus adsorbed phase — reported as a percentage error. This is the first thing to check after any run: a breakthrough curve that looks plausible but closes at 15 % is telling you the grid is too coarse or the run is too short.

Computed Params. Every dimensionless group, the feed-condition diffusivities, Péclet numbers, minimum fluidisation velocity and Archimedes number, equilibrium loadings, and the equilibrium breakthrough times $t_{bt,i}$ — the stoichiometric front of local-equilibrium theory, which assumes infinitely fast mass transfer and no dispersion. The simulated curve always breaks through later and more gradually; $t_{bt,i}$ is the lower bound, not the prediction.

Raw Data. The full time series, copyable and exportable.

Save / Load Case. 💾 Save Case writes a self-contained .json with every input, the isotherm and mass-transfer configuration, and — if a run has completed — the complete output time series. 📂 Load Case restores all of it and redraws the charts without re-solving. Keep these in your own folder to build a library of validation cases; the Case Library tab also keeps a quick-access copy in the browser.

Export Report. Produces a formatted document — operating conditions, isotherm and mass-transfer setup, mass balance, IAST check, governing equations, embedded chart images with an automatic reading of each figure, and full citations — which opens in a new tab. Use the browser's Print dialog to save it as PDF.

Logs. A timestamped record of the run. A hidden advanced mode shows the full backend output for diagnosis.

Experimental validation

Upload measured breakthrough data as .csv, .xls or .xlsx. Columns are matched by header name: a time column, plus any of outlet mole fraction, outlet flow rate (SLPM), and temperature. Up to four thermocouples named T1…T4 are supported and paired in order with the four simulated axial temperature traces.

Once uploaded, the points overlay on the corresponding charts and an Experimental Validation tab appears with RMSE, MAE and $R^2$ against your measurements. Clear Validation Data removes the overlay.

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