MoziThermoModels 🧪

TypeScript thermodynamic models for EOS fugacity/root analysis and activity-coefficient modeling.

Built to work with mozithermodb model sources and component data workflows. 🚀

✨ Features

• EOS models: SRK, PR, RK, vdW
• Single-component fugacity:
  • calcFugacity({ ... }) (auto phase orchestration for pure components)
  • calcGasFugacity(...)
  • calcLiquidFugacity(...)
• Mixture fugacity:
  • calcMixtureFugacity(...)
• EOS root diagnostics:
  • checkComponentEosRoots(...)
  • checkMultiComponentEosRoots(...)
• Activity models:
  • calcActivityCoefficientUsingNrtlModel(...)
  • calcActivityCoefficientUsingUniquacModel(...)
  • calcActivityCoefficient(...) (auto-parameter extraction from modelSource)
• Activity parameter utilities:
  • calcTauIjWithDgIjUsingNrtlModel(...)
  • calcTauIjWithDUijUsingUniquacModel(...)
  • calcTauIjByCoefficients(...)
• Re-exported MoziThermoDB building helpers (buildComponentData, buildComponentsData, buildComponentEquation, buildComponentsEquation, Source, mkdt, mkeq, mkeqs)

📝 Installation

npm install mozithermomodels

✨ Supported Models

EOS models

• SRK
• PR
• RK
• vdW

Activity models

• NRTL
• UNIQUAC
• UNIFAC (available via ActivityCore / activities(...) selection API)

✨ Quick Start (EOS: Single Component Gas Fugacity)

import { calcGasFugacity } from "mozithermomodels";
import { buildComponentData, buildComponentEquation } from "mozithermodb";

// Define your equation template + component records first (same pattern as examples/eos-single-gas.ts)
const component = { name: "propane", formula: "C3H8", state: "g", mole_fraction: 1 };

const modelSource = {
  dataSource: buildComponentData(component as any, records as any, ["Name-State"], true, "Name-State"),
  equationSource: buildComponentEquation(component as any, eqTemplate as any, records as any, ["Name-State"], true, "Name-State")
};

const result = calcGasFugacity(
  component as any,
  { value: 9.99, unit: "bar" },
  { value: 300.1, unit: "K" },
  modelSource,
  "PR"
);

console.log(result);

For a full runnable file, see examples/eos-single-gas.ts.

✨ Quick Start (EOS: Pure Component Auto Fugacity)

import { calcFugacity } from "mozithermomodels";

const result = calcFugacity({
  component,
  pressure: { value: 10, unit: "bar" },
  temperature: { value: 300.1, unit: "K" },
  modelSource,
  modelName: "PR",
  phaseMode: "auto",
  solverMethod: "ls"
});

console.log(result.results);

phaseMode supports "auto" | "gas" | "liquid" | "both".

✨ Quick Start (EOS: Mixture Fugacity)

import { calcMixtureFugacity } from "mozithermomodels";

const result = calcMixtureFugacity(
  components,
  { value: 10, unit: "bar" },
  { value: 444, unit: "K" },
  modelSource,
  "RK"
);

console.log(result);

See examples/eos-mixture.ts for the complete setup with createEq(...), data records, and source builders.

✨ Quick Start (Activity Coefficients)

NRTL direct parameters

import { calcActivityCoefficientUsingNrtlModel } from "mozithermomodels";

const [gamma] = calcActivityCoefficientUsingNrtlModel(
  components,
  { value: 30, unit: "bar" },
  { value: 323.15, unit: "K" },
  tau_ij,
  alpha_ij
);

console.log(gamma);

See examples/activity-nrtl.ts.

UNIQUAC direct parameters

import { calcActivityCoefficientUsingUniquacModel } from "mozithermomodels";

const [gamma] = calcActivityCoefficientUsingUniquacModel(
  components,
  { value: 1, unit: "bar" },
  { value: 298.15, unit: "K" },
  tau_ij,
  r_i,
  q_i
);

console.log(gamma);

See examples/activity-uniquac.ts.

Extract from modelSource

calcActivityCoefficient(...) can extract tau/alpha (NRTL) and tau/r_i/q_i (UNIQUAC) from a prepared modelSource.dataSource mixture/component structure.

See:

• examples/extract-activity-data.ts
• examples/activity-uniquac-extract-data.ts

✨ Model Source Shape

Most EOS and unified activity APIs expect:

const modelSource = {
  dataSource: { /* component + mixture data nodes */ },
  equationSource: { /* equation nodes */ }
};

Notes:

• High-level wrappers validate units using mozicuc converters.
• Common component key pattern in examples: "Name-State".
• Mixture keys commonly use "Name" + "|" delimiter (e.g. ethanol|water).

✨ High-Level App API

You can also use app-style wrappers:

• init() -> returns ThermoModelCore
• eos(kwargs) -> EOS entrypoint
• activity(args) -> returns ActivityCore
• activities(args) -> returns selected model (NRTL, UNIQUAC, or UNIFAC)

Runtime metadata:

• eos.metadata -> ['SRK', 'PR', 'RK', 'vdW']
• activity.metadata / activities.metadata -> ['NRTL', 'UNIQUAC', 'UNIFAC']

📚 Examples

• EOS single-component gas fugacity: examples/eos-single-gas.ts
• EOS single-component liquid fugacity: examples/eos-single-liquid.ts
• EOS pure-component auto/phase-mode fugacity: examples/eos/eos-calc-fugacity.ts
• EOS pure-component fugacity aliases: examples/eos/eos-calc-fugacity-aliases.ts
• EOS mixture fugacity: examples/eos-mixture.ts
• EOS single-component roots: examples/eos-root-single.ts
• EOS mixture roots: examples/eos-root-mixture.ts
• Activity (NRTL): examples/activity-nrtl.ts
• Activity (UNIQUAC): examples/activity-uniquac.ts
• Activity parameter extraction: examples/extract-activity-data.ts
• UNIQUAC extraction with component vectors: examples/activity-uniquac-extract-data.ts

🏃 Run Examples

From project root:

npx tsx examples/eos-single-gas.ts
npx tsx examples/eos-mixture.ts
npx tsx examples/activity-nrtl.ts

✨ API Naming

Both camelCase and snake_case aliases are available for many APIs (for Python-style compatibility), for example:

• calcGasFugacity and calc_gas_fugacity
• calcFugacity and calc_fugacity
• checkComponentEosRoots and check_component_eos_roots
• calcActivityCoefficient and calc_activity_coefficient

📄 License

Licensed under the Apache-2.0 License. See LICENSE.

❓ FAQ

For questions, contact Sina Gilassi on LinkedIn.

👨‍💻 Author

• @sinagilassi