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https://github.com/ipqa-research/fenvelopes
Program to calculate phase boundaries of multicomponent systems using Equations of State. WIP now suporting PT envelopes and PX envelopes with partial three-phase-behaviour
https://github.com/ipqa-research/fenvelopes
envelope equation-of-state fortran fortran-package-manager phase-equilibria phase-equilibrium thermodynamic-calculations thermodynamics-models
Last synced: about 2 months ago
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Program to calculate phase boundaries of multicomponent systems using Equations of State. WIP now suporting PT envelopes and PX envelopes with partial three-phase-behaviour
- Host: GitHub
- URL: https://github.com/ipqa-research/fenvelopes
- Owner: ipqa-research
- Created: 2023-05-08T19:16:33.000Z (over 1 year ago)
- Default Branch: main
- Last Pushed: 2024-04-12T18:43:18.000Z (9 months ago)
- Last Synced: 2024-04-13T00:47:02.011Z (9 months ago)
- Topics: envelope, equation-of-state, fortran, fortran-package-manager, phase-equilibria, phase-equilibrium, thermodynamic-calculations, thermodynamics-models
- Language: Fortran
- Homepage:
- Size: 2.15 MB
- Stars: 4
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# fenvelopes: Phase diagrams with Equations of State.
This is an ongoing project that intends te be a fully fledged generator of
phase equilibria diagrams from multicomponent systems, using Equations of
State.
## Capabilities
Right now `fenvelopes` calculates three kinds of phase-envelopes.
- [x] Two-phase PT envelopes
- [ ] Three-phase PT envelopes
- [x] PT envelopes based on double saturation points.
- [ ] Isolated PT envelopes
- [ ] DSP lines:
- [x] DSP lines from a PT DSP
- [x] Two-phase Px envelopes
- [ ] Three-phase Px envelopes
- [x] Px envelopes based on double saturation points.
- [ ] Isolated Px envelopes:
- [x] Isolated Px from PT
- [ ] Isolated Px from search
- [ ] Python wrappers to ease up scripting and plotting.
## Usage
This program is intended to be used as a `CLI` software. The command used to
calculate phase diagrams is:
```bash
fenvelopes --infile input_file.nml
```
This will generate an `fenvelopes_output` directory. Which contains all the
generated output files with the relevant data.
### Input files
The input files
```fortran
! input.nml
!
! Namelist based input file
! =========================
!
! Units:
! - Pressure: bar
! - Temperature: K
! - Volume: L
! =========================
&nml_setup
! General settings
nc=5, ! Number of components
model="PR78", ! SRK PR76 PR78
mixrule="ClassicVdW" ! only ClassicVdW for now
/
&nml_composition
names="PC1" "PC2" "PC3" "PC4" "H2O"
spec="critical", ! critical or parameters specification
z=0.15 0.10 0.10 0.15 0.50
/
&nml_classicvdw ! Classic VdW mixing rule parameters
! kij matrix
kij(1, :)=0 0 0 0 0.7192
kij(2, :)=0 0 0 0 0.4598
kij(3, :)=0 0 0 0 0.2673
kij(4, :)=0 0 0 0 0.2417
kij(5, :)=0.7192 0.4598 0.2673 0.2417 0
! lij matrix
lij(:, :) = 0
/
&nml_critical
! Critical constants
! Critical Temperature
tc=305.586 638.889 788.889 838.889 647.3
! Critical Pressure
pc=48.82 19.65 10.2 7.72 220.89
! Acentric Factor
w=0.098 0.535 0.891 1.085 0.344
/
&nml_px ! Px envelopes relevant info
! Temperature
T=350.0
! Initial composition, ussualy the same as the main fluid.
z_0=0.15 0.10 0.10 0.15 0.50
! Injection fluid composition
z_injection=1 0 0 0 0
! Which kind of injection to realize
injection_case="displace" ! [dilute|displace]
/
```
### Output
All the output is directed to a generated folder `fenvelopes_output`. With the files
`env-ph-_.dat`
Were all the envelope's calculated points are written in a `csv-like` format,
delimited by spaces.
## Installation
This program uses [`fpm`](https://fpm.fortran-lang.org) as a builder. `fpm`
handles all the needed dependencies and compiling procedures.
It is distributed in many ways, but we recommend the `pip` distribution.
```bash
# using pipx
pipx install fpm
```
To install this program is as simple as:
```
git clone https://www.github.com/fedebenelli/envelopes
cd envelopes
fpm install --profile release
```
This will make `fenvelopes` accessible from any directory of your computer
If you don't want to install the program and just run it you can also run it
with `fpm`
```bash
fpm run --profile release -- --infile
```