Status and roadmap

[viniviena]

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).

[Sush1090]

Hello,
In part 3 of this issue four engineering extensions of this package are mentioned.

I wanted to know if is there any interest of extending this to thermodynamic cycles as well (Thermal Systems)?
JuliaSim already has an proprietary HVAC library, but I ask from a stand point of energy generation cycles like Oragnic Rankine Cycle.
For ref: paper, link

[viniviena]

Hei @Sush1090,

That would definitely be a great feature to have. I actually think there's already one test on thermodynamic cycles that @se-schmitt did. He could speak more about it.

https://github.com/SciML/ProcessSimulator.jl/blob/main/test/base/simple_steady_state.jl

[se-schmitt]

Hi @Sush1090, very interesting! There are certainly some overlaps (all of the fluid handling components) which might make it easy to also apply this package to ORC at some point. However, the current components are still very simple.

[Sush1090]

Hello @se-schmitt,
I also believe that there is some overlap.
I have some local code which can simulate ORC with Clapeyron.jl . A very short simple case with simple components as well. I can send this.
Hence if possible there can be an extension of ProcessSimulator.jl to thermodynamic cycles (ORC, vapour compression etc ..).

I think the current simple components are a nice starting point for this. The base components needed for cycles would be:

1. Compressor
2. Pump
3. Evaporator
4. Condenser
5. Heat transfer fluids
6. Thermal Storages

If I am correct, there are currently additional implementations been done in Clapeyron.jl for different flash computations which can allow the @connector node variables to be based around pressure and enthalpy so as to represent state points in 2 phase as well.

[se-schmitt]

Sure, would be nice to see your code. An extension for ORC might be a good option. The two-phase calculations need some attention, especially for separation units. We could also use this then for these components.

[Sush1090]

I have put a small script in here Github link

For now there are no two-phase calculations as all state point are either gas or liquid.

[caxelrud]

Hi, any recent progress? I am available to help. I am currently learning details from Clapeyron.jl.

[viniviena]

Hey @caxelrud. Thanks for reaching out. Which field of ChE are more familiar with? That's a good starting point.

[caxelrud]

Hi @viniviena. My ChE field is Polymers APC (MPC). Pioneer in Nonlinear and Neural control and prediction, with more than a hundred projects, many in Brazil. Bom te conhecer!

[viniviena]

@caxelrud awesome! Prazer em conhecer você!

Do you have an example process to port and write with modelingtoolkit?

[evertoncolling]

Hey! Just came across this project!

For unit operations modeling references, I'd highly recommend checking out the EMSO documentation:

• https://www.enq.ufrgs.br/alsoc/download/emso/docs/ManualEML.pdf
• https://www.enq.ufrgs.br/alsoc/download/?dir=emso%2Fdocs%2FEMLDoc

EMSO is an academic process simulator developed in Brazil that, while no longer actively maintained, contains a great library of unit operation models that are still relevant. The EMSO Modeling Language (EML) syntax is not far from Modelica and Modeling Toolkit, making it a great fit for this project.

Other sources that might be relevant are:

• DWSIM process simulator (Open source Process simulator written in .NET): https://github.com/DanWBR/dwsim
• NeqSim process simulator (Open source Process simulator written in Java): https://github.com/equinor/neqsim

[viniviena]

Hi @evertoncolling. Thanks bringing up so much great content.

EMSO is indeed a very relevant project, it's sad it's no longer heavily developed. Thanks for sharing the docs.

Are you also working in process simulation stuff?

[caxelrud]

Hi @viniviena,
My task now is to replace an old implementation of online calculations for a Gas Phase Polyethylene reactor. It includes %Condensate and Dew Point Temperature, used in close-loop MPC. For these, I need only the Clapeyron.jl.
Next, I will be looking for optimization for the targets of these properties, considering that the reactor gas composition varies a lot due to many grades. For this I may need Jump.jl only. But I have many other applications in mind related to online Soft-Sensing and modeling for the MPC embedded nonlinear model.

[evertoncolling]

Hi @viniviena!

Are you also working in process simulation stuff?

I've been in the process simulation space for a while. Started as a ChemE using commercial simulators during studies and at my previous job, where I also dabbled a bit into building my own solvers (steady-state and dynamic) and did quite a bit of modeling work with Julia's DifferentialEquations/JuMP (before ModelingToolkit was a thing), Modelica, and EMSO.

These days I'm less hands-on with building/managing simulation cases and more focused on data management in the cloud where we handle digital twins of industrial assets. I still occasionally use process simulators to support some customers, as they are more than often used to handle the core calculation engine of the digital twin.

I'm enthusiastic about open software for process engineers and I like to keep an eye on Julia's ecosystem evolution (even though I'm mostly Python/.NET these days). Unfortunately don't have bandwidth to contribute right now, but always interested to see projects like this moving forward!