search

SciML / Catalyst.jl

Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.
https://docs.sciml.ai/Catalyst/stable/
Other
437 stars 71 forks source link

conservation of energy #424

Open yangmingyuan380 opened 2 years ago

yangmingyuan380 commented 2 years ago

Hello, I'm very grateful that you've developed such a useful tool, and I'm now trying to build a counter-application that has some problems. In general, the chemical equation needs to be calculated taking into account the reaction dynamics equation and the energy conservation equation, and the reaction rate k is also highly correlated with temperature, so how to add calculations about radon and temperature to the equation.

isaacsas commented 2 years ago

Sorry, I'm not sure I understand your question. Can you be more precise about what you want to do (i.e. give some example code or write it out mathematically)? I'm not sure how you want to account for energy conservation, or temperature in the rates, or what reaction dynamics refers to.