Calculates phase diagram and eutectic composition of n-component mixtures of liquid crystalline (and other) materials.
- Calculate and display phase diagrams for 2, 3, or 4-component systems.
- Find eutectic points and print their compositions.
- Plot phase diagrams with automatic handling of different component numbers.
- Interactive command-line interface for inputting data.
- Automated mixture scouting with
mix_scout.pyto find optimal mixtures from a dataset. - **Can estimate the eutectic point for a mixture of any number of components
- Python 3.6 or higher
- Libraries:
numpymatplotlibpandas(formix_scout.py)tqdm(formix_scout.py)
Clone the repository and install the required libraries:
git clone https://github.com/yourusername/eutectic-phase-diagram.git
cd eutectic-phase-diagram
pip install -r requirements.txt
Alternatively, install the required libraries manually:
pip install numpy matplotlib pandas tqdm
This script calculates phase diagrams and eutectic points based on user-provided data. You can either run it from eutectic.py, which will prompt you for input (enter values for melting point, enthalpy and clearing-point for each materal, separated by commas)
Running the Script
Run the script from the command line:
python eutectic.py
Input Data
The script will prompt you to input the following data:
- Melting points (in °C): Enter the melting points of each component, separated by commas.
- Enthalpies of fusion (in kJ/mol): Enter the enthalpies of fusion for each component, separated by commas.
- Clearing points (in °C): Enter the clearing points (isotropic transition temperatures) for each component, separated by commas.
- Note: Ensure that all inputs have the same number of components.
Example Input
Please input melting points (°C), separated by commas: 100, 50
Please input enthalpies of fusion (kJ/mol), separated by commas: 30, 20
Please input clearing points (°C), separated by commas: 120, 60
This then produces a plot:
and data on the composition is returned to the terminal window:
The code executes a few functions internally:
- make_phase_diagram(): Calculates the phase diagram based on provided data.
- plot_phase_diagram(): Plots the phase diagram for 2 or 3-component systems.
- print_composition(): Prints the eutectic composition and related data.
## mix_scout.py This script automates the search for optimal mixtures from a dataset of pure compounds. It evaluates many combinations of compounds to find mixtures with desired properties, such as low melting points
Command-Line Arguments Run the script with the following options:
python mix_scout.py -i compounds.csv -mp 100 -n 2 -s 10000
-i, --input: Path to the CSV file containing compound data.
-mp, --max_melt: Maximum acceptable melting point for mixtures (default: 100°C).
-n, --max_comps: Maximum number of components in a mixture (default: 2).
-s, --search_size: Number of points to evaluate per mixture (default: 10,000).
** Input Data File ** Prepare a CSV file (e.g., compounds.csv) with the following format (no header):
Compound A, Melting Point A, Clearing Point A, Enthalpy A
Compound B, Melting Point B, Clearing Point B, Enthalpy B
Columns:
- Compound Name
- Melting Point (°C)
- Clearing Point (°C)
- Enthalpy of Fusion (kJ/mol)
Example CSV Content:
Compound1, 100, 120, 30
Compound2, 50, 60, 20
Compound3, 80, 110, 25
** Output ** The script will evaluate all possible combinations up to the specified maximum number of components and output the mixtures that meet the criteria. It prints:
- The lowest melting point mixture.
- The highest clearing point mixture.
- The mixture with the widest enantiotropic range.
** Functions **
- initialize(): Parses command-line arguments.
- load_compound_data(): Loads compound data from a CSV file.
- generate_combinations(): Generates all possible combinations of compounds.
- evaluate_combinations(): Evaluates each combination to find suitable mixtures.
** Using eutectic.py
- Run the script:
python eutectic.py - Input data when prompted:
Please input melting points (°C), separated by commas: 100, 80, 60
Please input enthalpies of fusion (kJ/mol), separated by commas: 30, 25, 20
Please input clearing points (°C), separated by commas: 120, 110, 90
- View the generated phase diagram and compoisition:
Eutectic composition:
14.286% Component A
42.857% Component B
42.857% Component C
Melting point: 52.5 °C
Clearing point: 96.43 °C
Enantiotropic range: 43.93 °C
etc