chrom-rs

A Rust framework for simulating liquid-phase chromatography. chrom-rs models the transport and adsorption of chemical species through a chromatographic column presently using Langmuir isotherms and numerical solvers.

A French version of this README is available: README.fr.md.

Features

• Single-species simulation via LangmuirSingle — scalar derivative, optimised for pure-compound studies
• Multi-species competitive adsorption via LangmuirMulti — full Jacobian, LU inversion, O(n³) in number of species
• Numerical solvers: Forward Euler (order 1) and Runge-Kutta 4 (order 4)
• Injection profiles: Dirac, Gaussian, Rectangle, or custom closure
• Config-file interface: three independent YAML/JSON files (model.yml, scenario.yml, solver.yml)
• Outputs: CSV export, JSON export, chromatogram plots via plotters
• CLI: chrom-rs run powered by dynamic-cli

Installation

[dependencies]
chrom-rs = "0.2"

Quick Start

use chrom_rs::{
    models::{LangmuirSingle, TemporalInjection},
    solver::{DomainBoundaries, RK4Solver, Scenario, Solver, SolverConfiguration},
};

// Physical model — TFA on a C18 column
let injection = TemporalInjection::gaussian(10.0, 3.0, 0.1);
let model = Box::new(LangmuirSingle::new(
    1.2,    // λ  — linear retention term
    0.4,    // K̃  — Langmuir equilibrium constant [L/mol]
    2.0,    // N  — adsorption capacity
    0.4,    // ε  — column porosity
    0.001,  // u  — superficial velocity [m/s]
    0.25,   // L  — column length [m]
    100,    // nz — spatial points
    injection,
));

// Scenario and solver
let initial = model.setup_initial_state();
let boundaries = DomainBoundaries::temporal(initial);
let scenario = Scenario::new(model, boundaries);
let config = SolverConfiguration::time_evolution(600.0, 10_000);

let result = RK4Solver::new().solve(&scenario, &config).unwrap();
println!("Simulated {} time points", result.time_points.len());

Config-file interface

Simulations can be driven by three YAML files without writing Rust code:

chrom-rs run \
  --model    examples/config/tfa/model.yml \
  --scenario examples/config/tfa/scenario_gaussian.yml \
  --solver   examples/config/tfa/solver_rk4.yml \
  --output-csv  result.csv \
  --output-plot result.png \
  --export-json result.json

See examples/config/ for ready-to-use fixtures and examples/tfa_from_config.rs / examples/acids_from_config.rs for the corresponding Rust entry points.

Examples

cargo run --example tfa_single
cargo run --example tfa_from_config
cargo run --example acids_multi
cargo run --example acids_from_config

Documentation

Full API documentation: docs.rs/chrom-rs

License

Licensed under the Apache License, Version 2.0.