Cantera

简介

Cantera是一个化学反应动力学开源求解套件，可以处理Chemkin格式的动力学机理、热力学和输运性质文件，通过适当编程即可实现常用反应器(激波管、快速压缩机、搅拌反应器等)的模拟及敏感性分析等功能。

Cantera使用说明

在思源一号上自行安装并使用Cantera

  1. 使用conda创建虚拟环境并安装Cantera：

srun -p 64c512g -n 1 --pty /bin/bash
module load miniconda3/4.10.3
conda create --name cantera_test
source  activate cantera_test
conda install -c cantera/label/dev cantera

  1. 创建一个目录canteratest并进入该目录：

mkdir canteratest
cd canteratest

  1. 在该目录下创建如下测试文件cantera_test.py：

"""
Compute the "equilibrium" and "frozen" sound speeds for a gas

Requires: cantera >= 2.5.0
Keywords: thermodynamics, equilibrium
"""

import cantera as ct
import math


def equilSoundSpeeds(gas, rtol=1.0e-6, max_iter=5000):
    """
    Returns a tuple containing the equilibrium and frozen sound speeds for a
    gas with an equilibrium composition.  The gas is first set to an
    equilibrium state at the temperature and pressure of the gas, since
    otherwise the equilibrium sound speed is not defined.
    """

    # set the gas to equilibrium at its current T and P
    gas.equilibrate('TP', rtol=rtol, max_iter=max_iter)

    # save properties
    s0 = gas.s
    p0 = gas.P
    r0 = gas.density

    # perturb the pressure
    p1 = p0*1.0001

    # set the gas to a state with the same entropy and composition but
    # the perturbed pressure
    gas.SP = s0, p1

    # frozen sound speed
    afrozen = math.sqrt((p1 - p0)/(gas.density - r0))

    # now equilibrate the gas holding S and P constant
    gas.equilibrate('SP', rtol=rtol, max_iter=max_iter)

    # equilibrium sound speed
    aequil = math.sqrt((p1 - p0)/(gas.density - r0))

    # compute the frozen sound speed using the ideal gas expression as a check
    gamma = gas.cp/gas.cv
    afrozen2 = math.sqrt(gamma * ct.gas_constant * gas.T /
                         gas.mean_molecular_weight)

    return aequil, afrozen, afrozen2


# test program
if __name__ == "__main__":
    gas = ct.Solution('gri30.yaml')
    gas.X = 'CH4:1.00, O2:2.0, N2:7.52'
    for n in range(27):
        T = 300.0 + 100.0 * n
        gas.TP = T, ct.one_atm
        print(T, equilSoundSpeeds(gas))

  1. 在该目录下创建如下作业提交脚本canteratest.slurm:

#!/bin/bash

#SBATCH --job-name=canteratest
#SBATCH --partition=64c512g
#SBATCH --ntasks-per-node=1
#SBATCH -n 1
#SBATCH --output=%j.out
#SBATCH --error=%j.err

ulimit -s unlimited
ulimit -l unlimited

python3 cantera_test.py

  1. 使用如下命令提交作业：

sbatch canteratest.slurm

  1. 作业完成后在.out文件中可看到如下结果：

300.0 (351.81897215910766, 351.8225040320234, 351.8256504699811)
400.0 (404.3283414405797, 404.60713567095115, 404.6106870323977)
500.0 (450.60495699772054, 450.5397010505711, 450.54335869692443)
600.0 (493.2014592526757, 491.4792382523635, 491.4832797222876)
700.0 (531.9259905892586, 528.573790448385, 528.5780936855717)
800.0 (565.8023687396801, 562.6519887313171, 562.6563319848512)
900.0 (594.787246530831, 594.3886921418637, 594.3928468410445)
1000.0 (623.1834570351056, 623.1967311658512, 624.387559050875)
1100.0 (652.9331414338375, 653.0237878409358, 653.0280730486886)
1200.0 (680.2903244154709, 680.3796031034527, 680.3839821434552)
1300.0 (706.4795851760939, 706.6231852692649, 706.627654889073)
1400.0 (731.5765086318436, 731.8946265500344, 731.8991788491217)
1500.0 (755.5871134959623, 756.3126654597705, 756.3172844867763)
1600.0 (778.4547221738709, 779.9838934521655, 779.9885516424242)
1700.0 (800.0747386258183, 803.0113981678297, 803.0160523778995)
1800.0 (820.3501225230362, 825.5029866841091, 825.5075790369601)
1900.0 (839.2604068697004, 847.5787433425231, 847.5832049739269)
2000.0 (856.9424757185266, 869.3775874590473, 869.3818488069585)
2100.0 (873.7271469549471, 891.0618214354686, 891.0658256580159)
2200.0 (889.9263467742846, 912.8186991059179, 912.8224139325766)
2300.0 (906.658936254018, 934.8583105569138, 934.8617342865722)
2400.0 (923.8715214357717, 957.4080987743781, 957.411256949987)
2500.0 (942.1089113756211, 980.7060227583402, 980.7089610687678)
2600.0 (961.7644659835721, 1004.9962598901973, 1004.9990315355183)
2700.0 (982.983503202847, 1030.5311450749714, 1030.5338048850456)
2800.0 (1005.8548751928753, 1057.5791215213358, 1057.5817227102573)
2900.0 (1030.5547401650322, 1086.430611844347, 1086.433204007728)

在pi2.0上自行安装并使用Cantera

  1. 使用conda创建虚拟环境并安装Cantera：

srun -p small -n 1 --pty /bin/bash
module load miniconda3/4.8.2
conda create --name cantera_test
source  activate cantera_test
conda install -c cantera/label/dev cantera

  1. 此步骤和上文完全相同；

  2. 此步骤和上文完全相同；

  3. 在该目录下创建如下作业提交脚本canteratest.slurm:

#!/bin/bash

#SBATCH --job-name=canteratest
#SBATCH --partition=small
#SBATCH --ntasks-per-node=1
#SBATCH -n 1
#SBATCH --output=%j.out
#SBATCH --error=%j.err

ulimit -s unlimited
ulimit -l unlimited

python3 cantera_test.py

  1. 使用如下命令提交作业：

sbatch canteratest.slurm

  1. 作业完成后在.out文件中可看到如下结果：

300.0 (351.81897215910766, 351.8225040320234, 351.8256504699811)
400.0 (404.3283414405797, 404.60713567095115, 404.6106870323977)
500.0 (450.60495699772054, 450.5397010505711, 450.54335869692443)
600.0 (493.2014592526757, 491.4792382523635, 491.4832797222876)
700.0 (531.9259905892586, 528.573790448385, 528.5780936855717)
800.0 (565.8023687396801, 562.6519887313171, 562.6563319848512)
900.0 (594.787246530831, 594.3886921418637, 594.3928468410445)
1000.0 (623.1834570351056, 623.1967311658512, 624.387559050875)
1100.0 (652.9331414338375, 653.0237878409358, 653.0280730486886)
1200.0 (680.2903244154709, 680.3796031034527, 680.3839821434552)
1300.0 (706.4795851760939, 706.6231852692649, 706.627654889073)
1400.0 (731.5765086318436, 731.8946265500344, 731.8991788491217)
1500.0 (755.5871134959623, 756.3126654597705, 756.3172844867763)
1600.0 (778.4547221738709, 779.9838934521655, 779.9885516424242)
1700.0 (800.0747386258183, 803.0113981678297, 803.0160523778995)
1800.0 (820.3501225230362, 825.5029866841091, 825.5075790369601)
1900.0 (839.2604068697004, 847.5787433425231, 847.5832049739269)
2000.0 (856.9424757185266, 869.3775874590473, 869.3818488069585)
2100.0 (873.7271469549471, 891.0618214354686, 891.0658256580159)
2200.0 (889.9263467742846, 912.8186991059179, 912.8224139325766)
2300.0 (906.658936254018, 934.8583105569138, 934.8617342865722)
2400.0 (923.8715214357717, 957.4080987743781, 957.411256949987)
2500.0 (942.1089113756211, 980.7060227583402, 980.7089610687678)
2600.0 (961.7644659835721, 1004.9962598901973, 1004.9990315355183)
2700.0 (982.983503202847, 1030.5311450749714, 1030.5338048850456)
2800.0 (1005.8548751928753, 1057.5791215213358, 1057.5817227102573)
2900.0 (1030.5547401650322, 1086.430611844347, 1086.433204007728)

参考资料

最后更新: 2024 年 10 月 14 日