pypoly-reactor 0.1.1

Polymerization reactor modeling package using the method of moments

PyPoly Reactor

pypoly.py is a single-file Python module for polymerization reactor simulations.

This distribution folder is intentionally simple. It contains only:

README.md
pypoly.py

The module provides the PolyRxn class, which can be used for:

• Batch reactor simulation
• CSTR reactor simulation
• LDPE tubular PFR model construction

The model calculates polymer properties such as:

• Number-average molecular weight, Mn
• Weight-average molecular weight, Mw
• Polydispersity index, PDI

---

Installation

This version is distributed as a single .py file. You do not need to build a Python package before using it.

Install the required Python packages in a Conda environment:

conda create -n poly python=3.10 numpy scipy matplotlib
conda activate poly

Place pypoly.py in the same folder as your simulation script:

my_project/
├── pypoly.py
└── Sim_Batch.py

Then import the model:

from pypoly import PolyRxn

For detailed installation instructions, see:

docs/installation.md

---

Quick Start

Create a file named quick_start.py in the same folder as pypoly.py:

from pypoly import PolyRxn

model = PolyRxn(
    kd=0.8,
    kp=15.0,
    ktc=0.02,
    ktd=0.02,
    ktrm=15e-3,
    ktrp=10e-3,
    kca=5e-3,
    f=0.8,
    dH_p=-100 * 1000,
    Mw_mono=28.05,
)

R_gas = 8.3145
Mw_mono = 28.05
P_assu = 3000 * 1e5
T_assu = 150 + 273.15

model.set_batch_params(
    Tc_const=200 + 273.15,
    rho=Mw_mono * (P_assu / R_gas / T_assu),
    Cp_ass=42.9 / Mw_mono,
    U_heat=400,
    D=0.05,
)

result = model.run_batch(
    mono_0=8000.0,
    ini_0=50.0,
    CTA_0=50.0,
    T_0=200 + 273.15,
    t_end=5.0,
    dt=0.01,
)

print("Final Mn:", result["Mn_final"])
print("Final Mw:", result["Mw_final"])
print("Final PDI:", result["PDI_final"])
print("Final temperature:", result["T_final"])

Run:

python quick_start.py

---

Documentation

Detailed documentation is available in the docs/ folder:

docs/
├── installation.md
├── batch.md
├── cstr.md
├── pfr.md
└── api_reference.md

Recommended reading order:

1. docs/installation.md
2. docs/batch.md
3. docs/cstr.md
4. docs/pfr.md
5. docs/api_reference.md

---

Example Directory

For a simple single-file setup, use this structure:

my_project/
├── pypoly.py
├── Sim_Batch.py
├── Sim_CSTR.py
└── Sim_PFR.py

Each simulation file can import the model with:

from pypoly import PolyRxn

---

Notes

• Keep pypoly.py in the same directory as your simulation script, or place it in a folder included in PYTHONPATH.
• This single-file distribution does not install command-line tools such as pypoly-rl.
• The single-file module focuses on reactor simulation code.
• Reinforcement-learning training scripts should be distributed separately if needed.
• Temperature values in the examples are in Kelvin.
• The kinetic constants in the examples are illustrative test values chosen for speed, not a calibrated LDPE data set.

---

License

Use this file according to the license or distribution agreement provided by the project owner.