1D Membrane Model for CO2 Capture and Utilization #1378

Morgan88888888 · 2024-03-19T17:44:10Z

Summary/Motivation:

There is a new project ongoing to support NETL's reactive capture technology. The goal of this work is to integrate CO2-selective polymer membranes with electrochemical conversion to efficiently transform captured CO2 into formic acid. The unit and flowsheet models developed in the field of capturing and utilizing CO2 during this project will be maintained in this repository. These models will benefit other ongoing work, such as membrane design and process configuration optimization.

Changes proposed in this PR:

Created the workspace for ongoing CO2 Capture and Utilization modeling efforts to support NETL's reactive capture technology.
Developed a one-dimensional membrane model for CO2 capture.
Developed the model testing for 1D membrane model

Legal Acknowledgement

By contributing to this software project, I agree to the following terms and conditions for my contribution:

I agree my contributions are submitted under the license terms described in the LICENSE.txt file at the top level of this directory.
I represent I am authorized to make the contributions and grant the license. If my employer has rights to intellectual property that includes these contributions, I represent that I have received permission to make contributions and grant the required license on behalf of that employer.

idaes/models_extra/co2_capture_and_utilization/unit_models/README.md

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

andrewlee94

Here is a first batch of comments. Most are minor things and ways to do things better, and otherwise what I have seen so far looks good.

Some general comments are:

Fix all the pylint issues (either by running pylint yourself or looking throguh the notifications here on GitHub).
Fix the tests so that they run.
We will also need some basic documentation to merge this PR.

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

idaes/models_extra/co2_capture_and_utilization/unit_models/tests/test_membrane_1d.py

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

codecov · 2024-03-29T17:22:09Z

Codecov Report

Attention: Patch coverage is 82.75862% with 15 lines in your changes are missing coverage. Please review.

Project coverage is 77.63%. Comparing base (c09433b) to head (f6dc03b).
Report is 2 commits behind head on main.

Files	Patch %	Lines
...capture_and_utilization/unit_models/membrane_1d.py	82.55%	7 Missing and 8 partials ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #1378      +/-   ##
==========================================
+ Coverage   77.60%   77.63%   +0.02%     
==========================================
  Files         391      393       +2     
  Lines       64333    64462     +129     
  Branches    14245    14272      +27     
==========================================
+ Hits        49926    50042     +116     
- Misses      11831    11841      +10     
- Partials     2576     2579       +3

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

andrewlee94

A number of comments. A few other things:

There are a lot of lines of code that are not covered by tests (mostly things like different combinations of configurations). Whilst not required for models_extra, I would strongly encourage you to do at least minimal testing of the different configurations to ensure they at least build successfully.
You do not have the methods required to support the report and stream table functionality (and thus the visualizer). Whilst again not critical, they would be a good thing to include for usability.
You need to include some basic documentation. At a minimum of explaining what these models are for, the key equations and what degrees of freedom the user should set (this is especially important given my comment about selectivity).

andrewlee94 · 2024-04-08T18:16:17Z

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

+One-dimensional membrane class for CO2 gas separation
+"""
+
+# pylint: disable=unused-import


Why is this being disabled? Enum is being used, so there should not be a warning issued by this.

Again, why is this disabled? This implies you have an unused import which should be removed.

It is disabled to pass the pylint test.

You miss my point. I am asking why you are disabling the test, as you generally should not turn off pytest checks.

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

andrewlee94 · 2024-04-08T18:38:26Z

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

+        self.selectivity = Var(
+            self.flowsheet().time,
+            self.mscontactor.elements,
+            self.mscontactor.feed_side.component_list,


Do you need the full factorial combination of these? I suspect you do not need the combination where both components are the same, and that S[i, j] == 1/S[j, i]. Looking below, I think this is confirmed by the following constraint.

Thus, my question becomes how do you intend for a user to use these? If a user were to naively fix all the selectivity, then the problem would be over-specified.

How are you handling the possible over-specification here?

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

idaes/models_extra/co2_capture_and_utilization/unit_models/tests/test_membrane_1d.py

andrewlee94 · 2024-04-08T18:49:55Z

Also, Sphinx is complaining about a doc string in you model. I think you need to add a line break at the end of line 57 in you model.

ksbeattie · 2024-05-02T18:40:04Z

@Morgan88888888 any update on this?

Morgan88888888 · 2024-11-05T19:09:12Z

Based on the feedback, several major improvements have been made:

Documentation has been added to provide better model explanations.
Improved support for multi-property package applications.
Enhanced testing to cover various configurations.
Added functions to report stream tables.

Morgan88888888 · 2024-11-05T19:12:23Z

Also, Sphinx is complaining about a doc string in you model. I think you need to add a line break at the end of line 57 in you model.

A line break has been added, and more documentation has been included.

andrewlee94

A number of comments on some edge cases and a few outstanding issues.

idaes/models_extra/co2_capture_and_utilization/unit_models/__init__.py

andrewlee94 · 2024-11-05T19:12:28Z

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

+One-dimensional membrane class for CO2 gas separation
+"""
+
+# pylint: disable=unused-import


Again, why is this disabled? This implies you have an unused import which should be removed.

andrewlee94 · 2024-11-05T19:25:25Z

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

+
+        self.permeance = Var(
+            self.flowsheet().time,
+            self.mscontactor.elements,


What happens here if the two property packages have different components? Should this instead use the intersection of the two component lists (which is easy to do)?

andrewlee94 · 2024-11-05T19:25:45Z

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

+            self.mscontactor.elements,
+            self.mscontactor.feed_side.component_list,
+            initialize=1,
+            doc="Values in Gas Permeance Unit(GPU)",


Missing space "Unit (GPU)"

andrewlee94 · 2024-11-05T19:26:30Z

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

+            doc=" This is a coefficient that will convert the unit of permeability from GPU to SI units for further calculation",
+        )
+
+        """


Pylint complains about this - general practice is to do this as single line comments (i.e. use #).

fixed by using #

andrewlee94 · 2024-11-05T19:27:13Z

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

+        self.selectivity = Var(
+            self.flowsheet().time,
+            self.mscontactor.elements,
+            self.mscontactor.feed_side.component_list,


How are you handling the possible over-specification here?

andrewlee94 · 2024-11-05T19:30:04Z

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

+            return (
+                self.permeance[t, e, a] * self.selectivity[t, e, a, b]
+                == self.permeance[t, e, b]
+            )


This looks like it results in an over-specified problem. You write a constraint for a, b and b, a which are reflections of each other. If the user specifies all the selectivities they will have a degree of freedom issue.

I think you really need to only cover the unique pairs (and exclude a=b).

andrewlee94 · 2024-11-05T19:30:29Z

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

+
+        p_units = feed_side_units.PRESSURE
+
+        crossover_component_list = list(


I think you needed this earlier. It might also be a good idea to attach this ot the model to save Pyomo replicating this every time you use it.

moved and used for permeance as well

andrewlee94 · 2024-11-05T19:31:59Z

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

+            self.mscontactor.elements,
+            doc="Energy balance",
+        )
+        def energy_transfer(self, t, s):


For clarity, I would call this an isothermal constraint. It is not an energy balance.

I would also suggest changing the name of the constraint (i.e. the name of the rule/function).

andrewlee94 · 2024-11-05T19:33:02Z

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

+            {
+                "Feed Inlet": self.feed_side_inlet,
+                "Feed Outlet": self.feed_side_outlet,
+                "Permeate Inlet": self.sweep_side_inlet,


You need logic here to handle cases where the sweep stream is not present.

andrewlee94 · 2024-11-05T19:37:10Z

@Morgan88888888 Please of not mark issues as resolved unless they are minor typo corrections. Reviewers need to be able to look over the issues and ensure that they have been addressed.

andrewlee94 · 2024-11-05T19:40:39Z

@Morgan88888888 Also, this PR still needs to have at least basic documentation before it can be merged.

Morgan88888888 · 2024-11-05T20:18:48Z

@andrewlee94 I have addressed your comments. I changed the model input to require permeance for all components across the membrane, and basic documentation has been added.

andrewlee94

A few more minor things.

andrewlee94 · 2024-11-05T20:22:31Z

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py

+            self.mscontactor.elements,
+            doc="Energy balance",
+        )
+        def energy_transfer(self, t, s):


I would also suggest changing the name of the constraint (i.e. the name of the rule/function).

andrewlee94 · 2024-11-05T20:23:38Z

idaes/models_extra/co2_capture_and_utilization/unit_models/tests/test_membrane_1d.py

+    )
+
+    # Check unit config arguments
+    print("=====================================================")


You should remove these print statements for the tests.

andrewlee94 · 2024-11-05T20:25:29Z

docs/reference_guides/model_libraries/models_extra/membrane_model/1d_membrane.rst

+can be connected for this application. The two sides of the membrane are called the feed side
+and sweep side. The sweep stream inlet is optional. The driving force across the membrane is the
+partial pressure difference in this gas separation application. Additionally, the energy balance
+assumes that temperature remains constant on each side of the membrane.


A few comments here:

Reference guides should be entirely autogenerated using Sphinx. Any thing that is hand written really should be an explanation (they go else where in the docs structure).

It would be good to have a short code example here, or a discussion of what the inputs/degrees of freedom are. This will help users understand what information they should be supplying.

Thanks and more info about model inputs/degrees of freedom are added.

andrewlee94

One more minor comment for now. Otherwise I am just waiting to see that the tests all pass (so I suggest you not push any changes until they finish).

andrewlee94 · 2024-11-05T21:00:13Z

docs/reference_guides/model_libraries/models_extra/membrane_model/1d_membrane.rst

+* Feed flowrate - :math:`F_fr`
+* Feed compositions - :math:`x`
+* Feed pressure - :math:`P`
+* Feed temperature - :math:`T`


Should selectivity be here, or is that calculated from permeances?

Also, should there be mention of sweep conditions here too?

Thanks! The selectivity could be calculated and sweep condition is mentioned in the beginning.

andrewlee94

Pending fixing the final test failure, I think this is OK.

codecov-commenter · 2024-11-06T15:56:40Z

Codecov Report

Attention: Patch coverage is 83.75000% with 13 lines in your changes missing coverage. Please review.

Project coverage is 77.05%. Comparing base (7eac461) to head (d44f95e).

Files with missing lines	Patch %	Lines
...capture_and_utilization/unit_models/membrane_1d.py	83.54%	9 Missing and 4 partials ⚠️

Additional details and impacted files

@@           Coverage Diff           @@
##             main    #1378   +/-   ##
=======================================
  Coverage   77.05%   77.05%           
=======================================
  Files         384      386    +2     
  Lines       62335    62415   +80     
  Branches    10222    10230    +8     
=======================================
+ Hits        48031    48095   +64     
- Misses      11875    11888   +13     
- Partials     2429     2432    +3

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

Morgan88888888 added 8 commits March 18, 2024 10:43

Add CCUS file structure

2affa77

One-dimensional membrane model

b0a336a

add the unit test file

775b27a

reformatted by black

dd437b7

reformat using black

693fd68

fixed the path issue in testing

5505b1f

added the missing heading

f91e825

refined the workspace name

446951b

Morgan88888888 requested a review from andrewlee94 March 19, 2024 17:44

Morgan88888888 requested review from lbianchi-lbl and ksbeattie as code owners March 19, 2024 17:44

formatting issue resolved for GitHub test

db77a65

andrewlee94 reviewed Mar 19, 2024

View reviewed changes

idaes/models_extra/co2_capture_and_utilization/unit_models/README.md Outdated Show resolved Hide resolved

andrewlee94 reviewed Mar 19, 2024

View reviewed changes

idaes/models_extra/co2_capture_and_utilization/unit_models/membrane_1d.py Show resolved Hide resolved

fixed typo

508f10c

Morgan88888888 added models_extra Issues related to models in models_extra folder. CCU ongoing CO2 capture and utilization project labels Mar 19, 2024

Morgan88888888 self-assigned this Mar 19, 2024

andrewlee94 requested changes Mar 19, 2024

View reviewed changes

ksbeattie added the Priority:Normal Normal Priority Issue or PR label Mar 21, 2024

Morgan88888888 added 3 commits March 29, 2024 11:34

fixed the unit model importing issue

d31a4cb

fixed linter warnings

e228592

resolved the comments

feda25c

Morgan88888888 added 2 commits March 29, 2024 14:51

fix linter issues

054808f

formated

f6dc03b

lbianchi-lbl requested a review from andrewlee94 April 4, 2024 18:46

andrewlee94 requested changes Apr 8, 2024

View reviewed changes

reformatted file to pass test

0b8a57d

Morgan88888888 reopened this Nov 5, 2024

Morgan88888888 added 3 commits November 5, 2024 14:14

fixed copyright info

d826433

added material conservation test

093de8e

reformatted

448394f

andrewlee94 reviewed Nov 5, 2024

View reviewed changes

Morgan88888888 added 2 commits November 5, 2024 15:03

address comments

d6a977c

added basic documentation

75cfb24

Morgan88888888 requested review from dangunter and bpaul4 as code owners November 5, 2024 20:15

Morgan88888888 removed request for dangunter and bpaul4 November 5, 2024 20:15

Morgan88888888 added 2 commits November 5, 2024 15:28

fix pylint test

c6d3677

fix doc strings

83529cf

andrewlee94 reviewed Nov 5, 2024

View reviewed changes

Morgan88888888 added 2 commits November 5, 2024 15:39

fix the doc string

80befee

added what the inputs/degrees of freedom

6f3f8a6

andrewlee94 reviewed Nov 5, 2024

View reviewed changes

andrewlee94 approved these changes Nov 5, 2024

View reviewed changes

fix pytest

93038d4

Merge branch 'main' into co2_membrane

d44f95e

lbianchi-lbl added the CI:run-integration triggers_workflow: Integration label Nov 14, 2024

idaes-build removed the CI:run-integration triggers_workflow: Integration label Nov 14, 2024

Merge branch 'main' into co2_membrane

410c036


		p_units = feed_side_units.PRESSURE

		crossover_component_list = list(

1D Membrane Model for CO2 Capture and Utilization #1378

Are you sure you want to change the base?

1D Membrane Model for CO2 Capture and Utilization #1378

Conversation

Morgan88888888 commented Mar 19, 2024

Summary/Motivation:

Changes proposed in this PR:

Legal Acknowledgement

andrewlee94 left a comment

Choose a reason for hiding this comment

codecov bot commented Mar 29, 2024 • edited Loading

Codecov Report

andrewlee94 left a comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

andrewlee94 commented Apr 8, 2024

ksbeattie commented May 2, 2024

Morgan88888888 commented Nov 5, 2024

Morgan88888888 commented Nov 5, 2024

andrewlee94 left a comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

andrewlee94 commented Nov 5, 2024

andrewlee94 commented Nov 5, 2024

Morgan88888888 commented Nov 5, 2024

andrewlee94 left a comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

andrewlee94 left a comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

andrewlee94 left a comment

Choose a reason for hiding this comment

codecov-commenter commented Nov 6, 2024 • edited Loading

Codecov Report

codecov bot commented Mar 29, 2024 •

edited

Loading

codecov-commenter commented Nov 6, 2024 •

edited

Loading