The pyicen software is a python module for the calculation of nucleation properties in homogeneous ice nucleation of supercooled water. The calculations are based on the unary form of the classical nucleation theory (CNT).

Download

The download package contains the pyicen python module and additional calculation scripts.

Installation

The pyicen module requires several dependencies installed in the system: gcc, python, python-dev, matplotlib, setuptools, swig, texlive, dvipng. On an Ubuntu system, the dependencies are installed by:

  sudo apt-get install python-dev python-matplotlib 
  python-setuptools swig texlive texlive-latex-extra dvipng

The pyicen module is installed into python by:

  sudo easy_install pyicen-1.1210.tar.gz

Usage

A minimal pyicen script to calculate the ice  nucleation rate as a function of pressure and temperature has the following structure:

  #!/usr/bin/python
  from pyicen import nucan

  n = nucan.PyIcen()
  n.setMixture('wls_cb')
  n.set1Solver('1sol')
  par = (1, 0.32, 23.2357, 235.8, 0.34583, 0, 0.0, 0.0, 1.0, 0.0)
  n.set75Parameters(par)

  t = 235
  p = 1e5
  n.setState(t, p, (1.0))
  nr, Wc, rc, nc = n.solve()

  print 'Temperature: ', t
  print 'Pressure: ', p
  print 'Nucleation rate: ', nr

Scripts

The script folder in the dowload package contains several examples of pyicen calculations.

• fit_ie.py - calculates the parameters of the ice-water interfacial energy fit according to the experimental ice nucleation data and CNT
• fit_nr.py - calculates the parameters of the nucleation rate fit, critical radius fit, and nucleation work fit
• plot_ie.py - plots a comparison of the interfacial energy fit with the parametrization by Murray et al., Phys. Chem. Chem. Phys., 2010, 12, 10380-10387
• plot_nr.py - plots the ice nucleation rate as a function of pressure and temperature
• compare_nr.py - plots a comparison of the CNT ice nucleation rate and experimentally measured rates