https://github.com/sobakavosne/chemist-engine

Analytical engine API utilized Catalyst.jl and Rreaktoro
https://github.com/sobakavosne/chemist-engine

chemical-reactions chemistry

Last synced: about 1 month ago
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Analytical engine API utilized Catalyst.jl and Rreaktoro

• Host: GitHub
• URL: https://github.com/sobakavosne/chemist-engine
• Owner: sobakavosne
• License: mit
• Created: 2024-11-08T10:14:09.000Z (6 months ago)
• Default Branch: master
• Last Pushed: 2024-11-17T11:40:26.000Z (5 months ago)
• Last Synced: 2025-01-17T14:40:51.927Z (3 months ago)
• Topics: chemical-reactions, chemistry
• Language: Python
• Homepage:
• Size: 29.3 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.txt
  • License: LICENSE

Awesome Lists containing this project

README

        
Analytical engine API (mocked):

  - Reaktoro 

  - Catalyst.jl

Usage:

  $> docker compose -f docker-compose.yml up --build

  --Reaktoro--

  $> curl -X POST http://localhost:8082/api/kinetics -H "Content-Type: application/json" -d '{

          "database": "phreeqc.dat",

          "components": ["H2O", "H+", "Na+", "Cl-", "CO2"],

          "mineral": "Halite",

          "reaction": "Halite = Na+ + Cl-",

          "rate_constant": 0.001,

          "volume": 1.0,

          "timestep": 60.0,

          "total_time": 3600.0

      }'

  $> curl -X POST http://127.0.0.1:8082/api/equilibrium -H "Content-Type: application/json" -d '{

          "species": ["H2O", "Na+", "Cl-", "CO2"],

          "temperature": 60.0,

          "phase_name": "GaseousPhase",

          "phase_amount": 1e-6,

          "pressure_bounds": [1.0, 1000.0]

      }'

  --Catalyst.jl--

  $> curl -X POST http://localhost:8083/api/kinetics -H "Content-Type: application/json" -d '{

          "species": ["A", "B", "C"],

          "reactions": [

              {

                  "rate_constant": 1.0,

                  "reactants": ["A"],

                  "products": ["B"]

              },

              {

                  "rate_constant": 0.5,

                  "reactants": ["B"],

                  "products": ["C"]

              }

          ],

          "initial_conditions": {

              "A": 1.0,

              "B": 0.0,

              "C": 0.0

          },

          "tspan": [0, 10]

      }'

  ...

Citations:

  Leal, A.M.M. (2015). Reaktoro: An open-source unified framework for modeling chemically reactive systems. https://reaktoro.org

  @article{CatalystPLOSCompBio2023,

   doi = {10.1371/journal.pcbi.1011530},

   author = {Loman, Torkel E. AND Ma, Yingbo AND Ilin, Vasily AND Gowda, Shashi AND Korsbo, Niklas AND Yewale, Nikhil AND Rackauckas, Chris AND Isaacson, Samuel A.},

   journal = {PLOS Computational Biology},

   publisher = {Public Library of Science},

   title = {Catalyst: Fast and flexible modeling of reaction networks},

   year = {2023},

   month = {10},

   volume = {19},

   url = {https://doi.org/10.1371/journal.pcbi.1011530},

   pages = {1-19},

   number = {10},

  }