Fugacio

Open, differentiable thermodynamics and process simulation, with an AI design copilot. See the project README for the full overview.

Fugacio is built as three layered packages (strict direction thermo < sim < copilot, enforced in CI):

• fugacio.thermo, differentiable properties + phase equilibrium: a curated open component database, ideal-gas correlations, cubic equations of state (vdW / RK / SRK / PR) with fugacity coefficients, reference multiparameter Helmholtz EOS (IAPWS-95 water/steam, Span–Wagner CO₂, 26 fluids, with steam-table state functions and IAPWS transport), real-fluid energy properties (residual/departure functions, enthalpy/entropy, isenthalpic & isentropic flashes), liquid & transport properties (density, viscosity, thermal conductivity, surface tension, diffusivity, both pure and mixture), activity-coefficient models (Margules, van Laar, Wilson, NRTL, UNIQUAC), group contribution (UNIFAC + Dortmund, Joback), EOS and γ–φ equilibrium solvers (Rachford-Rice, PT flash, saturation, bubble/dew), rigorous LLE / VLLE and tangent-plane stability, parameter regression with a bundled ThermoML parameter bank, and reaction thermochemistry, equilibrium, and kinetics.
• fugacio.sim, flowsheet / unit-operation engine (depends on thermo): a differentiable Stream pytree, energy-balanced unit operations (flash_drum, heater, valve, pump, compressor, turbine, mix, splitter), a recycle/tear solver with implicit-diff gradients (tear_solve, Flowsheet), distillation columns (shortcut FUG and a rigorous equilibrium-stage model), binary diagrams / azeotropes / residue-curve maps, reactors (equilibrium, stoichiometric, CSTR, PFR, batch), reactive separations (reactive flash & distillation), steam & cooling-water utilities on IAPWS-95, differentiable optimization, design specs & process economics (constrained NLP with implicit-diff argmin, controllers, Turton costing, TAC/NPV), time-domain dynamics & process control (differentiable ODE integrators with a continuous adjoint, a filtered anti-windup PID, dynamic unit operations, DynamicFlowsheet, and gradient-based controller tuning), advanced control (a differentiable OSQP-style QP, condensed offset-free linear MPC, Kalman / extended / unscented / moving-horizon estimation, nonlinear & economic MPC, and gradient-based weight tuning), and heat integration & pinch analysis (differentiable minimum-utility/pinch targets, composite & grand composite curves, area/cost supertargeting for the optimal dt_min, and heat-exchanger-network synthesis).
• fugacio.copilot, LLM design agent (depends on sim): a JSON tool registry over the engine (properties, steam tables & reference fluids, unit operations, distillation, reactors, reaction equilibrium, optimization, sizing & costing, FOPDT identification & PID tuning, LQR & Kalman design, MPC simulation & tuning, heat-integration targets & network synthesis), plus a vendor-neutral provider layer (OpenAI / Anthropic / mock) and a multi-turn, tool-calling agent loop.

Everything is written in JAX and the iterative solvers carry implicit-function-theorem gradient rules, so an entire flowsheet is end-to-end differentiable, including through phase equilibrium.

import jax
import jax.numpy as jnp
from fugacio.sim import Stream, flash_drum

feed = Stream.from_fractions(
    ("methane", "propane", "n-pentane"),
    jnp.array([0.5, 0.3, 0.2]),
    flow=100.0, t=320.0, p=20e5,
)
vapor, liquid = flash_drum(feed, 320.0, 20e5)

# Exact sensitivity of vapour product flow to drum temperature:
jax.grad(lambda T: flash_drum(feed, T, 20e5)[0].total)(320.0)

Correctness as an executable harness

Physical correctness is continuously machine-checked: first-principles consistency laws that need no external data (Gibbs-Duhem, equifugacity, fugacity-pressure identity, phase stability), automatic-differentiation gradients checked against finite differences, and opt-in differential testing against open reference codes: CoolProp and chemicals for pure-fluid properties and the reference Helmholtz EOS layer (IAPWS-95, Span–Wagner), thermo / Clapeyron.jl for activity coefficients, and Cantera for reaction equilibrium and standard-state thermochemistry.