安装cantera并且运行一个官方示例

说明

cantera是一个
开源化学反应动力学分析软件
是chemkin的替代品之一

chemkin最早也是开源的，但是现在被ANSYS收购了，所以商业化了。

cantera类似一个库。这个软件没有GUI。但是可以在python中运行，作为Python的一个模块。也可以作为MATLAB的一个库来运行。

因为Python是开源的，本文就用Python。

安装

可以通过conda安装
安装好conda后在终端输入

conda create -n cantera -c cantera cantera ipython matplotlib

然后就是自动下载的过程。
这就创建了一个名为cantera的conda环境，使用时激活该环境就行了。

参考
https://jingyan.baidu.com/article/a3761b2be079961576f9aad9.html
官网安装地址，还有其他安装方式
https://cantera.org/install/index.html

运行官方示例

这里演示一个机理缩减的例子
官方示例源代码如下

https://cantera.org/examples/python/kinetics/mechanism_reduction.py.html

import cantera as ct
import numpy as np  
import matplotlib.pyplot as plt

gas = ct.Solution('gri30.yaml')
initial_state = 1200, 5 * ct.one_atm, 'CH4:0.35, O2:1.0, N2:3.76'

# Run a simulation with the full mechanism
gas.TPX = initial_state
r = ct.IdealGasConstPressureReactor(gas)
sim = ct.ReactorNet([r])

tt = []
TT = []
t = 0.0
# Rmax is the maximum relative reaction rate at any timestep
Rmax = np.zeros(gas.n_reactions)
while t < 0.02:
    t = sim.step()
    tt.append(1000 * t)
    TT.append(r.T)
    rnet = abs(gas.net_rates_of_progress)
    rnet /= max(rnet)
    Rmax = np.maximum(Rmax, rnet)

plt.plot(tt, TT, label='K=53, R=325', color='k', lw=3, zorder=100)

# Get the reaction objects, and sort them so the most active reactions are first


R = sorted(zip(Rmax, gas.reactions()), key=lambda x: -x[0])

# Test reduced mechanisms with different numbers of reactions
C = plt.cm.winter(np.linspace(0, 1, 5))
for i, N in enumerate([40, 50, 60, 70, 80]):
    # Get the N most active reactions
    reactions = [r[1] for r in R[:N]]

    # find the species involved in these reactions. At a minimum, include all
    # species in the reactant mixture
    species_names = {'N2', 'CH4', 'O2'}
    for reaction in reactions:
        species_names.update(reaction.reactants)
        species_names.update(reaction.products)

    # Get the species objects
    species = [gas.species(name) for name in species_names]

    # create the new reduced mechanism
    gas2 = ct.Solution(thermo='IdealGas', kinetics='GasKinetics',
                       species=species, reactions=reactions)

    # Re-run the ignition problem with the reduced mechanism
    gas2.TPX = initial_state
    r = ct.IdealGasConstPressureReactor(gas2)
    sim = ct.ReactorNet([r])

    t = 0.0

    tt = []
    TT = []
    while t < 0.02:
        t = sim.step()
        tt.append(1000 * t)
        TT.append(r.T)

    plt.plot(tt, TT, lw=2, color=C[i],
             label='K={0}, R={1}'.format(gas2.n_species, N))
    plt.xlabel('Time (ms)')
    plt.ylabel('Temperature (K)')
    plt.legend(loc='upper left')
    plt.title('Reduced mechanism ignition delay times\n'
              'K: number of species; R: number of reactions')
    plt.xlim(0, 20)
    plt.tight_layout()

plt.show()

复制到一个Python文件里，然后运行
得到结果