Usage

Example code to model the evaporation of an equimolar mixture of polyethylene trimer and hexamer (PEG-3 and PEG-6) in a particle with starting radius 5 micron, and create a figure of the output:

import pyvap
import matplotlib.pyplot as plt
import numpy as np

# define model parameters
peg3 = {"name": "PEG-3",
        "Dg": 5.95e-6,
        "M": 0.1502,
        "rho": 1108.0,
        "cinf": 0,
        "p298": 6.68e-2,
        "delh": 78.3e+3}
peg6 = {"name": "PEG-6",
        "Dg": 4.26e-6,
        "M": 0.2823,
        "rho": 1180.0,
        "cinf": 0,
        "p298": 3.05e-5,
        "delh": 102.1e+3}
cmpds = [peg3, peg6]
# equimolar mixture of PEG-3 and PEG-6
comp = [0.5, 0.5]
r_init = 5e-6 # starting radius, m
time = 2*60*60 # integration time, s
numpts = 2000 # number of points to integrate
temp = 298 # K

# run model
model = pyvap.analyze_evap(cmpds, comp, r_init, time, numpts, temp,
                           makefig=True)

# display generated figure during, e.g., interactive ipython session
plt.show()

# save generated figure
evap_fig, (evap_ax0, evap_ax1) = model["evap_fig"]
evap_fig.savefig("evaporation.png")

# save csv of evaporation model output (no. of molecules of each component,
# at each timestep)
np.savetxt("evaporation.csv", model["evap_a"], delimiter=",")

Installation

Install using pip.

Install from PyPI:

pip install pyvap

Install most recent Github commit (stability not guaranteed):

pip install git+https://github.com/awbirdsall/pyvap

Dependencies

Tested on Python 2.7 and 3.5.

Requires numpy, scipy, and matplotlib>=1.5 (automatically handled if using pip to install). I recommend using conda to install the Scipy stack on a Windows machine if pip is having issues.

Running the tests requires pytest.

Testing

Tests are located in the tests/ subfolder and can be run using pytest. Tests also require numpy.

Development

Posting issues or pull requests to the github page is welcome!