sandlerchemeq

Chemical equilibrium calculations via Gibbs energy minimization

sandlerchemeq implements computational tools for chemical equilibrium calculations based on Chemical, Biochemical, and Engineering Thermodynamics (5th edition) by Stan Sandler (Wiley, USA).

Warning

This package should be used for educational purposes only.

Two solution methods are provided:

• Lagrange multiplier method — minimize the total Gibbs energy subject to atom-balance constraints. No explicit reactions are required; only an exhaustive list of possible species and their initial molar amounts.

• Explicit reaction method — solve for extents of reaction using equilibrium constants computed via the van’t Hoff equation.

Quick Start

Installation:

pip install sandlerchemeq

Lagrange equilibrium (no reactions needed):

sandlerchemeq solve -c hydrogen nitrogen ammonia -T 400 -P 100 -n0 3. 1. 0.

Explicit reaction equilibrium:

sandlerchemeq solve -r hydrogen,nitrogen,ammonia -T 400 -P 100 -n0 3. 1. 0. -xinit 0.95

Contents

User Guide

• Installation
  • Requirements
  • Install from PyPI
  • Install from Source
  • Verify Installation
• Quick Start Guide
  • Building Blocks
  • Lagrange Multiplier Method
  • Explicit Reaction Method
  • Effect of Temperature and Pressure
• Command-Line Interface
  • Global Options
  • Commands
  • Examples

API Reference

• sandlerchemeq
  • sandlerchemeq package

Developer Guide

• Contributing
• Changelog

License

This project is licensed under the MIT License — see the LICENSE file for details.

Citation

If you use this package for academic work, please cite:

• Sandler, S. (2017). Chemical, Biochemical, and Engineering Thermodynamics (5th ed.). Wiley.

Contact

Cameron F. Abrams — cfa22@drexel.edu

GitHub: https://github.com/cameronabrams/sandlerchemeq