Metadata-Version: 1.1
Name: pyvap
Version: 0.0.2
Summary: Kinetic model of particle evaporation
Home-page: https://github.com/awbirdsall/pyvap
Author: Adam Birdsall
Author-email: abirdsall@gmail.com
License: MIT
Description: pyvap: kinetic model of particle evaporation

        ============================================

        

        .. image:: https://travis-ci.org/awbirdsall/pyvap.svg?branch=master

            :target: https://travis-ci.org/awbirdsall/pyvap

        

        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.

        

        .. _conda: http://conda.pydata.org/docs/index.html

        

        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!

        

        .. _github page: https://github.com/awbirdsall/pyvap

        
Keywords: kinetics,chemistry,evaporation
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Atmospheric Science
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
