Coder Social home page Coder Social logo

Comments (2)

prehner avatar prehner commented on June 12, 2024

The density solver cannot handle components with x=0 because their total chemical potential diverges. Even though a physical solution exists, it cannot be found because the code does not cancel out the diverging ideal gas contributions.

Some thoughts:

  • maybe a method to convert PhaseEquilibriums between different component sets could be useful (i.e. add components with n=0 or remove all components where n=0)
  • Solving density profiles for one (or more) non-zero components and then adding a zero component can be an interesting case because it gives rise to an inhomogeneous Henry constant and should not suffer from the same problems that the solver has with empty components.

from feos.

prehner avatar prehner commented on June 12, 2024

This problem is solved in #60. However, any solver with log=True will still not converge as it will inevitably call log(0). So a solver has to be passed explicitly. In this case both

DFTSolver().anderson_mixing()

and

solver = DFTSolver().picard_iteration(max_iter=3).newton()

converge.

from feos.

Related Issues (20)

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.