Status and roadmap

1. Current status

Currently, we have a working version of a dynamic CSTR (branch: vini/newsyntax) using Clapeyron.jl for property prediction, specifically for density and enthalpy calculations. This implementation can serve as a basis for other unit operations, as many of them share common features. Essentially, most unit operations can be reduced to a drum with thermodynamic constraints—such as constant volume or constant pressure—and an internal sink or source, like reaction or mass transfer.

I am now working on the implementation of a dynamic flash drum. You can find the relevant reference here: Dynamic Flash Drum Article. Any assistance with this would be greatly appreciated.

2. Missing Functionalities in ProcessSimulator

• Transport Properties Estimation Library: This is a critical missing component.
  • Alternative: EntropyScaling.jl can be used as a substitute and already includes a Clapeyron extension.
  • Predictive Capabilities: It provides predictive capabilities for certain classes of compounds. (Which ones? This needs to be clarified).

3. Future Directions for ProcessSimulator.jl

Framework Style

• Should the project follow the style of OMCHEMSIM, which includes generic unit operations for steady state simulation?
  • Examples:
    • Upstream: Reactors (CSTR, PFR)
    • Downstream: Flash, Distillation Column (in steady-state mode)

Dynamic Mode

• Should we initially aim for a dynamic process simulator rather than focusing on steady-state like OMCHEMSIM?

3. Focus Areas for Initial Development & Adoption

• Which segment of process engineering should we target first to encourage adoption?

  Biopharma

  • Reference: A Plant-Wide Dynamic Model of a Continuous Pharmaceutical Process.

  Process Intensification in CCS

  • Reference: GRAMS: A General Framework Describing Adsorption, Reaction, and Sorption-Enhanced Reaction Processes.

  Electrochemical Processes

  • (Need to identify relevant references).

  Biofuel Production

  • Reference: Dynamic Modeling and Plantwide Control of a Production Process for Biodiesel and Glycerol (this includes Modelica code).

No files or tests are named. Start by reviewing the dynamic CSTR on branch vini/newsyntax, the dynamic flash drum reference, and the notes about Clapeyron.jl and EntropyScaling.jl; done requires an agreed direction for the simulator’s scope, transport-property support, and dynamic versus steady-state priorities.