Kinetic model of particle evaporation

## Project description

pyvap models evaporation of components from a multicomponent spherical
particle. The model follows the treatment of Maxwellian flux given in
*Atmospheric Chemistry & Physics* by Seinfeld and Pandis. The model is
written in Python 3, with Scipy’s ode solver.

## 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!

## Project details

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Filename, size & hash SHA256 hash help | File type | Python version | Upload date |
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pyvap-0.1.1-py3-none-any.whl (9.8 kB) Copy SHA256 hash SHA256 | Wheel | py3 | |

pyvap-0.1.1.tar.gz (7.7 kB) Copy SHA256 hash SHA256 | Source | None |