# SolubilityCCS
A Python package for analyzing solubility and acid formation behavior in Carbon Capture and Storage (CCS) systems using advanced thermodynamic models.
## Overview
SolubilityCCS provides tools to analyze acid formation risks in CO2 transport and storage systems. The package uses the **SRK-CPA (Soave-Redlich-Kwong Cubic Plus Association)** equation of state to calculate fugacity coefficients and activity models to determine component activities in multiphase systems.
### Thermodynamic Models
- **Fugacity calculations**: SRK-CPA equation of state for prediction of component fugacities
- **Activity calculations**: Activity coefficient models for liquid phase behavior
- **Phase equilibrium**: Robust flash calculations for multiphase systems
### Supported Systems
The model currently supports the following chemical systems:
- **CO₂-water** (binary system)
- **CO₂-water-H₂SO₄** (ternary system with sulfuric acid)
- **CO₂-water-HNO₃** (ternary system with nitric acid)
> **Coming Soon**: CO₂-water-H₂SO₄-HNO₃ (quaternary system)
### Applications
- **Initial solubility estimates** for acids in CO₂ streams
- **Acid formation risk assessment** in CCS transport pipelines
- **Phase behavior analysis** under various pressure and temperature conditions
- **Liquid phase formation prediction** and composition analysis
## Installation
### Requirements
- Python 3.9 or higher
- NeqSim (Java-based thermodynamic library)
- Scientific Python stack (NumPy, SciPy, Pandas, Matplotlib)
### From PyPI (Recommended)
```bash
pip install solubilityCCS
```
### From Source
```bash
git clone <repository-url>
cd SolubilityCCS
pip install -e .
```
## Quick Start
### Basic Acid Formation Analysis
```python
from solubilityccs import Fluid
from solubilityccs.neqsim_functions import get_co2_parameters
# System parameters
acid = "H2SO4" # Supported: "H2SO4", "HNO3"
acid_concentration = 10.0 # ppm
water_concentration = 10.0 # ppm
temperature = 2.0 # °C
pressure = 60.0 # bara
flow_rate = 100 # Mt/year
# Create fluid system
fluid = Fluid()
fluid.add_component("CO2", 1.0 - acid_concentration/1e6 - water_concentration/1e6)
fluid.add_component(acid, acid_concentration/1e6)
fluid.add_component("H2O", water_concentration/1e6)
# Set operating conditions
fluid.set_temperature(temperature + 273.15) # Convert to Kelvin
fluid.set_pressure(pressure)
fluid.set_flow_rate(flow_rate * 1e6 * 1000 / (365 * 24), "kg/hr")
# Perform thermodynamic calculations
fluid.calc_vapour_pressure()
fluid.flash_activity()
# Analyze results
print(f"Gas phase fraction: {fluid.betta:.4f}")
print(f"Water in CO2: {1e6 * fluid.phases[0].get_component_fraction('H2O'):.2f} ppm")
print(f"{acid} in CO2: {1e6 * fluid.phases[0].get_component_fraction(acid):.2f} ppm")
# Check for liquid phase formation (acid formation risk)
if fluid.betta < 1.0:
print("\n⚠️ ACID FORMATION RISK DETECTED!")
print(f"Liquid phase type: {fluid.phases[1].name}")
print(f"Liquid acid concentration: {fluid.phases[1].get_acid_wt_prc(acid):.2f} wt%")
print(f"Liquid phase flow rate: {fluid.phases[1].get_flow_rate('kg/hr') * 24 * 365 / 1000:.2f} t/y")
else:
print("\n✅ Single gas phase - No acid formation risk")
# Get pure CO2 properties
co2_props = get_co2_parameters(pressure, temperature)
print(f"\nPure CO2 properties at {temperature}°C, {pressure} bara:")
print(f"Density: {co2_props['density']:.2f} kg/m³")
print(f"Speed of sound: {co2_props['speed_of_sound']:.2f} m/s")
print(f"Enthalpy: {co2_props['enthalpy']:.2f} kJ/kg")
print(f"Entropy: {co2_props['entropy']:.2f} J/K")
```
### Advanced Usage
```python
from solubilityccs import Fluid
from solubilityccs.neqsim_functions import (
get_acid_fugacity_coeff,
get_water_fugacity_coefficient
)
# Calculate fugacity coefficients for different acids
h2so4_fug_coeff = get_acid_fugacity_coeff("H2SO4", 60.0, 2.0)
hno3_fug_coeff = get_acid_fugacity_coeff("HNO3", 60.0, 2.0)
water_fug_coeff = get_water_fugacity_coefficient(60.0, 2.0)
print(f"H2SO4 fugacity coefficient: {h2so4_fug_coeff}")
print(f"HNO3 fugacity coefficient: {hno3_fug_coeff}")
print(f"Water fugacity coefficient: {water_fug_coeff}")
```
## Features
### Core Functionality
- **Thermodynamic property calculations** using SRK-CPA equation of state
- **Multiphase flash calculations** with activity coefficient models
- **Component fugacity and activity calculations**
- **Phase behavior analysis** for CO2-acid-water systems
- **Acid formation risk assessment** for CCS applications
### Supported Components
- **CO₂** (Carbon dioxide)
- **H₂O** (Water)
- **H₂SO₄** (Sulfuric acid)
- **HNO₃** (Nitric acid)
### Calculation Capabilities
- Vapor-liquid equilibrium calculations
- Component solubility predictions
- Liquid phase formation analysis
- Acid concentration calculations
- Pure component property estimation
### Database Integration
- Built-in component database (COMP.csv)
- Thermodynamic property database (Properties.csv)
- Water activity data for H₂SO₄ systems
## Examples
See the `examples/` directory for more comprehensive examples:
- **`basic_usage.py`**: Simple acid formation analysis
- **`example.ipynb`**: Jupyter notebook with detailed workflow
- **`acid_formation_analysis.py`**: Advanced analysis scripts
## Development Setup
### Prerequisites
- Python 3.9 or higher
- Git
- Java Runtime Environment (for NeqSim)
### Quick Start
1. **Clone the repository:**
```bash
git clone <repository-url>
cd SolubilityCCS
```
2. **Install dependencies:**
```bash
make install-dev
```
3. **Set up pre-commit hooks (REQUIRED):**
```bash
make setup-pre-commit
```
4. **Run tests:**
```bash
make test
```
### Pre-commit Hooks
This project uses pre-commit hooks to ensure code quality. **All commits must pass pre-commit checks.**
Pre-commit hooks include:
- Code formatting (black, isort)
- Linting (flake8)
- Type checking (mypy)
- Security scanning (bandit)
- Documentation style (pydocstyle)
- General code quality checks
To run pre-commit manually:
```bash
pre-commit run --all-files
```
### Development Commands
```bash
# Install dependencies
make install-dev
# Set up pre-commit hooks
make setup-pre-commit
# Format code
make format
# Run linting
make lint
# Run type checking
make type-check
# Run security checks
make security-check
# Run tests
make test
make test-coverage
make test-unit
make test-integration
# Clean up artifacts
make clean
```
## Testing
The package includes comprehensive tests covering:
- **Unit tests** for individual components
- **Integration tests** for complete workflows
- **Validation tests** against known data
- **Path resolution tests** for robust file handling
Run the test suite:
```bash
# Run all tests
make test
# Run with coverage
make test-coverage
# Run specific test categories
pytest test_fluid.py -v
pytest test_integration_validation.py -v
# Quick tests without coverage (faster)
python run_tests.py quick
```
### Known Issue: Segmentation Fault in CI
You may occasionally see a segmentation fault (exit code 139) in CI after all tests pass successfully. This is a known issue that occurs during Python interpreter shutdown when using coverage reporting with certain C extensions (like NeqSim). The tests themselves pass correctly, and the segfault happens during cleanup.
**Workaround**: The CI workflows are configured to treat this as a success if the coverage report was generated successfully.
## API Reference
### Main Classes
- **`Fluid`**: Main class for fluid system creation and analysis
- **`Phase`**: Represents individual phases in the system
- **`AcidFormationAnalysis`**: Specialized analysis for acid formation risks
### Key Functions
- **`get_co2_parameters(pressure, temperature)`**: Calculate pure CO2 properties
- **`get_acid_fugacity_coeff(acid, pressure, temperature)`**: Calculate acid fugacity coefficients
- **`get_water_fugacity_coefficient(pressure, temperature)`**: Calculate water fugacity coefficients
## Limitations and Considerations
1. **Model applicability**: Limited to CO2-water-acid systems
2. **Pressure/temperature ranges**: Validated for CCS-relevant conditions
3. **Initial estimates**: Results should be verified with experimental data when available
4. **Mixing rules**: Binary interaction parameters are system-specific
## Contributing
Please see [CONTRIBUTING.md](CONTRIBUTING.md) for detailed contribution guidelines.
**Important**: Pre-commit hooks are required for all contributions. Make sure to run `make setup-pre-commit` after cloning the repository.
## Release Process
This project uses automated releases via GitHub Actions. When you merge a pull request:
- **Patch release** (1.0.0 → 1.0.1): Default for bug fixes
- **Minor release** (1.0.0 → 1.1.0): Include "feat" or "feature" in PR title
- **Major release** (1.0.0 → 2.0.0): Include "breaking" or "major" in PR title
See [RELEASE_PROCESS.md](RELEASE_PROCESS.md) for detailed information.
## Citation
If you use SolubilityCCS in your research, please cite:
```bibtex
@software{solubilityccs,
title = {SolubilityCCS: A Python package for analyzing solubility and acid formation in CCS systems},
author = {SolubilityCCS Contributors},
url = {https://github.com/your-username/SolubilityCCS},
version = {1.0.0},
year = {2025}
}
```
## License
See [LICENSE](LICENSE) for license information.
## Support
For questions, issues, or contributions:
- **Issues**: [GitHub Issues](https://github.com/your-username/SolubilityCCS/issues)
- **Discussions**: [GitHub Discussions](https://github.com/your-username/SolubilityCCS/discussions)
- **Email**: [Contact information]
---
**Note**: This package provides initial estimates for acid solubilities in CO2 streams. For critical applications, results should be validated against experimental data or more detailed models.
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"description": "# SolubilityCCS\n\nA Python package for analyzing solubility and acid formation behavior in Carbon Capture and Storage (CCS) systems using advanced thermodynamic models.\n\n## Overview\n\nSolubilityCCS provides tools to analyze acid formation risks in CO2 transport and storage systems. The package uses the **SRK-CPA (Soave-Redlich-Kwong Cubic Plus Association)** equation of state to calculate fugacity coefficients and activity models to determine component activities in multiphase systems.\n\n### Thermodynamic Models\n\n- **Fugacity calculations**: SRK-CPA equation of state for prediction of component fugacities\n- **Activity calculations**: Activity coefficient models for liquid phase behavior\n- **Phase equilibrium**: Robust flash calculations for multiphase systems\n\n### Supported Systems\n\nThe model currently supports the following chemical systems:\n\n- **CO\u2082-water** (binary system)\n- **CO\u2082-water-H\u2082SO\u2084** (ternary system with sulfuric acid)\n- **CO\u2082-water-HNO\u2083** (ternary system with nitric acid)\n\n> **Coming Soon**: CO\u2082-water-H\u2082SO\u2084-HNO\u2083 (quaternary system)\n\n### Applications\n\n- **Initial solubility estimates** for acids in CO\u2082 streams\n- **Acid formation risk assessment** in CCS transport pipelines\n- **Phase behavior analysis** under various pressure and temperature conditions\n- **Liquid phase formation prediction** and composition analysis\n\n## Installation\n\n### Requirements\n\n- Python 3.9 or higher\n- NeqSim (Java-based thermodynamic library)\n- Scientific Python stack (NumPy, SciPy, Pandas, Matplotlib)\n\n### From PyPI (Recommended)\n\n```bash\npip install solubilityCCS\n```\n\n### From Source\n\n```bash\ngit clone <repository-url>\ncd SolubilityCCS\npip install -e .\n```\n\n## Quick Start\n\n### Basic Acid Formation Analysis\n\n```python\nfrom solubilityccs import Fluid\nfrom solubilityccs.neqsim_functions import get_co2_parameters\n\n# System parameters\nacid = \"H2SO4\" # Supported: \"H2SO4\", \"HNO3\"\nacid_concentration = 10.0 # ppm\nwater_concentration = 10.0 # ppm\ntemperature = 2.0 # \u00b0C\npressure = 60.0 # bara\nflow_rate = 100 # Mt/year\n\n# Create fluid system\nfluid = Fluid()\nfluid.add_component(\"CO2\", 1.0 - acid_concentration/1e6 - water_concentration/1e6)\nfluid.add_component(acid, acid_concentration/1e6)\nfluid.add_component(\"H2O\", water_concentration/1e6)\n\n# Set operating conditions\nfluid.set_temperature(temperature + 273.15) # Convert to Kelvin\nfluid.set_pressure(pressure)\nfluid.set_flow_rate(flow_rate * 1e6 * 1000 / (365 * 24), \"kg/hr\")\n\n# Perform thermodynamic calculations\nfluid.calc_vapour_pressure()\nfluid.flash_activity()\n\n# Analyze results\nprint(f\"Gas phase fraction: {fluid.betta:.4f}\")\nprint(f\"Water in CO2: {1e6 * fluid.phases[0].get_component_fraction('H2O'):.2f} ppm\")\nprint(f\"{acid} in CO2: {1e6 * fluid.phases[0].get_component_fraction(acid):.2f} ppm\")\n\n# Check for liquid phase formation (acid formation risk)\nif fluid.betta < 1.0:\n print(\"\\n\u26a0\ufe0f ACID FORMATION RISK DETECTED!\")\n print(f\"Liquid phase type: {fluid.phases[1].name}\")\n print(f\"Liquid acid concentration: {fluid.phases[1].get_acid_wt_prc(acid):.2f} wt%\")\n print(f\"Liquid phase flow rate: {fluid.phases[1].get_flow_rate('kg/hr') * 24 * 365 / 1000:.2f} t/y\")\nelse:\n print(\"\\n\u2705 Single gas phase - No acid formation risk\")\n\n# Get pure CO2 properties\nco2_props = get_co2_parameters(pressure, temperature)\nprint(f\"\\nPure CO2 properties at {temperature}\u00b0C, {pressure} bara:\")\nprint(f\"Density: {co2_props['density']:.2f} kg/m\u00b3\")\nprint(f\"Speed of sound: {co2_props['speed_of_sound']:.2f} m/s\")\nprint(f\"Enthalpy: {co2_props['enthalpy']:.2f} kJ/kg\")\nprint(f\"Entropy: {co2_props['entropy']:.2f} J/K\")\n```\n\n### Advanced Usage\n\n```python\nfrom solubilityccs import Fluid\nfrom solubilityccs.neqsim_functions import (\n get_acid_fugacity_coeff,\n get_water_fugacity_coefficient\n)\n\n# Calculate fugacity coefficients for different acids\nh2so4_fug_coeff = get_acid_fugacity_coeff(\"H2SO4\", 60.0, 2.0)\nhno3_fug_coeff = get_acid_fugacity_coeff(\"HNO3\", 60.0, 2.0)\nwater_fug_coeff = get_water_fugacity_coefficient(60.0, 2.0)\n\nprint(f\"H2SO4 fugacity coefficient: {h2so4_fug_coeff}\")\nprint(f\"HNO3 fugacity coefficient: {hno3_fug_coeff}\")\nprint(f\"Water fugacity coefficient: {water_fug_coeff}\")\n```\n\n## Features\n\n### Core Functionality\n\n- **Thermodynamic property calculations** using SRK-CPA equation of state\n- **Multiphase flash calculations** with activity coefficient models\n- **Component fugacity and activity calculations**\n- **Phase behavior analysis** for CO2-acid-water systems\n- **Acid formation risk assessment** for CCS applications\n\n### Supported Components\n\n- **CO\u2082** (Carbon dioxide)\n- **H\u2082O** (Water)\n- **H\u2082SO\u2084** (Sulfuric acid)\n- **HNO\u2083** (Nitric acid)\n\n### Calculation Capabilities\n\n- Vapor-liquid equilibrium calculations\n- Component solubility predictions\n- Liquid phase formation analysis\n- Acid concentration calculations\n- Pure component property estimation\n\n### Database Integration\n\n- Built-in component database (COMP.csv)\n- Thermodynamic property database (Properties.csv)\n- Water activity data for H\u2082SO\u2084 systems\n\n## Examples\n\nSee the `examples/` directory for more comprehensive examples:\n\n- **`basic_usage.py`**: Simple acid formation analysis\n- **`example.ipynb`**: Jupyter notebook with detailed workflow\n- **`acid_formation_analysis.py`**: Advanced analysis scripts\n\n## Development Setup\n\n### Prerequisites\n\n- Python 3.9 or higher\n- Git\n- Java Runtime Environment (for NeqSim)\n\n### Quick Start\n\n1. **Clone the repository:**\n ```bash\n git clone <repository-url>\n cd SolubilityCCS\n ```\n\n2. **Install dependencies:**\n ```bash\n make install-dev\n ```\n\n3. **Set up pre-commit hooks (REQUIRED):**\n ```bash\n make setup-pre-commit\n ```\n\n4. **Run tests:**\n ```bash\n make test\n ```\n\n### Pre-commit Hooks\n\nThis project uses pre-commit hooks to ensure code quality. **All commits must pass pre-commit checks.**\n\nPre-commit hooks include:\n- Code formatting (black, isort)\n- Linting (flake8)\n- Type checking (mypy)\n- Security scanning (bandit)\n- Documentation style (pydocstyle)\n- General code quality checks\n\nTo run pre-commit manually:\n```bash\npre-commit run --all-files\n```\n\n### Development Commands\n\n```bash\n# Install dependencies\nmake install-dev\n\n# Set up pre-commit hooks\nmake setup-pre-commit\n\n# Format code\nmake format\n\n# Run linting\nmake lint\n\n# Run type checking\nmake type-check\n\n# Run security checks\nmake security-check\n\n# Run tests\nmake test\nmake test-coverage\nmake test-unit\nmake test-integration\n\n# Clean up artifacts\nmake clean\n```\n\n## Testing\n\nThe package includes comprehensive tests covering:\n\n- **Unit tests** for individual components\n- **Integration tests** for complete workflows\n- **Validation tests** against known data\n- **Path resolution tests** for robust file handling\n\nRun the test suite:\n```bash\n# Run all tests\nmake test\n\n# Run with coverage\nmake test-coverage\n\n# Run specific test categories\npytest test_fluid.py -v\npytest test_integration_validation.py -v\n\n# Quick tests without coverage (faster)\npython run_tests.py quick\n```\n\n### Known Issue: Segmentation Fault in CI\n\nYou may occasionally see a segmentation fault (exit code 139) in CI after all tests pass successfully. This is a known issue that occurs during Python interpreter shutdown when using coverage reporting with certain C extensions (like NeqSim). The tests themselves pass correctly, and the segfault happens during cleanup.\n\n**Workaround**: The CI workflows are configured to treat this as a success if the coverage report was generated successfully.\n\n## API Reference\n\n### Main Classes\n\n- **`Fluid`**: Main class for fluid system creation and analysis\n- **`Phase`**: Represents individual phases in the system\n- **`AcidFormationAnalysis`**: Specialized analysis for acid formation risks\n\n### Key Functions\n\n- **`get_co2_parameters(pressure, temperature)`**: Calculate pure CO2 properties\n- **`get_acid_fugacity_coeff(acid, pressure, temperature)`**: Calculate acid fugacity coefficients\n- **`get_water_fugacity_coefficient(pressure, temperature)`**: Calculate water fugacity coefficients\n\n## Limitations and Considerations\n\n1. **Model applicability**: Limited to CO2-water-acid systems\n2. **Pressure/temperature ranges**: Validated for CCS-relevant conditions\n3. **Initial estimates**: Results should be verified with experimental data when available\n4. **Mixing rules**: Binary interaction parameters are system-specific\n\n## Contributing\n\nPlease see [CONTRIBUTING.md](CONTRIBUTING.md) for detailed contribution guidelines.\n\n**Important**: Pre-commit hooks are required for all contributions. Make sure to run `make setup-pre-commit` after cloning the repository.\n\n## Release Process\n\nThis project uses automated releases via GitHub Actions. When you merge a pull request:\n\n- **Patch release** (1.0.0 \u2192 1.0.1): Default for bug fixes\n- **Minor release** (1.0.0 \u2192 1.1.0): Include \"feat\" or \"feature\" in PR title\n- **Major release** (1.0.0 \u2192 2.0.0): Include \"breaking\" or \"major\" in PR title\n\nSee [RELEASE_PROCESS.md](RELEASE_PROCESS.md) for detailed information.\n\n## Citation\n\nIf you use SolubilityCCS in your research, please cite:\n\n```bibtex\n@software{solubilityccs,\n title = {SolubilityCCS: A Python package for analyzing solubility and acid formation in CCS systems},\n author = {SolubilityCCS Contributors},\n url = {https://github.com/your-username/SolubilityCCS},\n version = {1.0.0},\n year = {2025}\n}\n```\n\n## License\n\nSee [LICENSE](LICENSE) for license information.\n\n## Support\n\nFor questions, issues, or contributions:\n\n- **Issues**: [GitHub Issues](https://github.com/your-username/SolubilityCCS/issues)\n- **Discussions**: [GitHub Discussions](https://github.com/your-username/SolubilityCCS/discussions)\n- **Email**: [Contact information]\n\n---\n\n**Note**: This package provides initial estimates for acid solubilities in CO2 streams. For critical applications, results should be validated against experimental data or more detailed models.\n",
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