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high-throughput-computation

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ivanantolo / thermosac

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ThermoSAC is a high-throughput Python package for liquid–liquid equilibrium (LLE) prediction with the COSMO‑SAC model. It features automated Gibbs energy screening, binodal tracing, and anomaly detection across thousands of binary systems, enabling reproducible, parameter-free phase equilibrium analysis for solvent screening and process design.

python thermodynamics chemical-engineering cosmo-sac phase-equilibria miscibility-analysis lle-prediction solvent-screening high-throughput-computation thermosac
  • Updated Sep 7, 2025
  • Python

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