This is a NVT/NPT-Monte Carlo algorithm designed to evaluate the thermodynamic behavior of mixtures of some hard convex bodies: ellipsoids of revolution, spherocylinders, and cylinders.
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Mar 14, 2026 - Fortran
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statistical-thermodynamic
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stat thermo concepts in code
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Jul 18, 2023 - Jupyter Notebook
Web UI for Duello - compute osmotic second virial coefficients in the browser
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Apr 6, 2026 - Rust
Computation of thermodynamic properties of crystals from ab initio calculation of static energies and vibrational frequencies.
quantum-mechanics thermodynamics equation-of-state thermal-expansion phase-transitions statistical-thermodynamic compressibility gibbs-free-energy mineral-equilibria
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Apr 4, 2025 - Jupyter Notebook
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