diff --git a/GRI30-Prager/Alltest2.py b/GRI30-Prager/Alltest2.py new file mode 100755 index 0000000..2de03b4 --- /dev/null +++ b/GRI30-Prager/Alltest2.py @@ -0,0 +1,106 @@ +#!/usr/bin/python +# + +import os, sys + +import shutil + +import csv + +import subprocess as sp + +import argparse + +parser = argparse.ArgumentParser() +parser.add_argument("transport_file", help="directory where dummy OpenFOAM cases for test are created") +args = parser.parse_args() + +transport_file = args.transport_file + + +charged_file = "./charged-Prager.txt" +neutral_file = "./neutral-Prager.txt" +alpha_file = "./alpha-Han.txt" + +FNULL = open(os.devnull, 'w') + +def paramEntry (name, param): + return "{}.transport.{}".format(name, param) + +with open(charged_file, 'r') as cfile: + + entries = "rotationalRelaxation dipolePolarizability".split() + for row in cfile: + name, n, alpha, c6, zrot = row.split() + # print "\t".join([name, n, alpha, c6, zrot ]) + + call_state = sp.call(("foamDictionary -entry ").split() + [name, transport_file] , stdout=FNULL, stderr=FNULL) + + val = [zrot, alpha] + + if call_state == 0: + print "touching ", name, "..." + for k, v in zip(entries, val): + # print name, k, v + sp.check_call(["foamDictionary", "-entry", paramEntry(name,k), "-set", v, transport_file], stdout=FNULL, stderr=FNULL) + +with open(neutral_file, 'r') as cfile: + + entries = "rotationalRelaxation wellDepth diameter dipoleMoment dipolePolarizability".split() + + for row in cfile: + name, ek, sigma, q, alpha, c6, zrot, alphaQ = row.split() + # print "\t".join([name, ek, sigma, q, alpha, c6, zrot, alphaQ]) + + call_state = sp.call(("foamDictionary -entry ").split() + [name, transport_file] , stdout=FNULL, stderr=FNULL) + + val = [zrot, ek, sigma, q, alpha] + + if call_state == 0: + print "touching ", name, "..." + for k, v in zip(entries, val): + # print name, k, v + sp.check_call(["foamDictionary", "-entry", paramEntry(name,k), "-set", v, transport_file], stdout=FNULL, stderr=FNULL) + else: + print "passing nonexistent ", name, "..." + + +with open(alpha_file, 'r') as cfile: + + for row in cfile: + name, a, c, h, o, n, i, hap, ha = row.split() + # print "\t".join((name, a, c, h, o, n, i, hap, ha)) + + call_state = sp.call(("foamDictionary -entry ").split() + [name, transport_file] , stdout=FNULL, stderr=FNULL) + + if call_state == 0: + print "touching ", name, "..." + + sp.check_call(["foamDictionary", "-entry", paramEntry(name,"dipolePolarizability"), "-set", a, transport_file], stdout=FNULL, stderr=FNULL) + else: + print "passing nonexistent ", name, "..." + + +''' + record = { k.split()[0]:v for k, v in zip(header, row)} + + case = os.path.join(cases_dir, record['z']) + case_ic = os.path.join(case, "constant/initialConditions") + + shutil.copytree("onedim", case) + # sp.check_call(("echo foamDictionary -entry fractions -set '{}' cases2/"+record['z']+"/constant/initialConditions").split()) + + sp.check_call(("foamDictionary -entry Tl -set ").split() + [record["T"] , case_ic], stdout=FNULL) + + for s in species: + sp.check_call(("foamDictionary -entry fractions." + s + " -set ").split() + [record[s] , case_ic], stdout=FNULL) + + error = sp.call(("./canteraTest -relTol 0.06 -case " + case).split()) + + error_cases.append(error) + +print "Errorneous cases" +print error_cases + +sys.exit(sum(error_cases)) +''' diff --git a/GRI30-Prager/alpha-Han.txt b/GRI30-Prager/alpha-Han.txt index 6599b9e..0934505 100644 --- a/GRI30-Prager/alpha-Han.txt +++ b/GRI30-Prager/alpha-Han.txt @@ -7,7 +7,6 @@ H2O 1.053 0 2 1 0 12.62 981.806 -241.826 O2 1.131 0 0 2 0 12.07 1171.828 0. HO2 1.489 0 1 2 0 11.35 1113.774 12.296 H2O2 1.773 0 2 2 0 10.58 895.122 -135.88 - N 1.081 0 0 0 1 14.53 1872.924 470.818 N2 1.760 0 0 0 2 15.58 1509.509 0. NO 1.285 0 0 1 1 9.26 990.807 91.137 @@ -31,7 +30,6 @@ CO2 2.650 1 0 2 0 13.78 943.137 -393.51 OCHO 2.787 1 1 2 0 8.20 604.166 -181.32 HOCHO 2.859 1 2 2 0 11.33 0. 0. CH2O2 2.800 1 2 2 0 0.00 0. 0. - HO2CHO 3.324 1 2 3 0 0.00 0. 0. HOCH2O 3.511 1 3 2 0 0.00 0. 0. CH3O2 3.334 1 3 2 0 0.00 0. 0. @@ -55,7 +53,6 @@ CH3CO 3.970 2 3 1 0 7.00 665.789 -10.3 CH2CO 3.631 2 2 1 0 9.62 885.29 -48.579 HCCOH 3.596 2 2 1 0 0.00 1067. 93.3 CH3CHO 4.130 2 4 1 0 10.23 828.315 -166.19 - C2H3OH 4.218 2 4 1 0 9.33 0. 0. C2H4O 3.873 2 4 1 0 10.56 828.315 -124.683 CH3CH2O 4.480 2 5 1 0 9.11 981.63 -11.47 @@ -79,7 +76,6 @@ C3O2 5.845 3 0 2 0 10.61 935.95 -95.59 C3H3 4.943 3 3 0 0 8.67 1201.645 348.427 C3H4P 4.829 3 4 0 0 10.36 0. 0. C3H4A 5.368 3 4 0 0 9.69 0. 0. - CC3H4 4.729 3 4 0 0 8.16 0. 0. C3H5?A 5.499 3 5 0 0 8.18 0. 0. C3H5?S 5.323 3 5 0 0 0.00 0. 0. @@ -103,7 +99,6 @@ AC3H5OOH 6.304 3 6 2 0 0.00 0. 0. NC3H7O2H 6.915 3 8 2 0 0.00 0. 0. IC3H7O2H 6.854 3 8 2 0 0.00 0. 0. C3H2O2 5.638 3 2 2 0 0.00 0. 0. - C3H4O2 5.647 3 4 2 0 9.70 0. 0. HOCHCCHOH 6.950 3 4 2 0 0.00 0. 0. CH3COOCH3 6.347 3 6 2 0 10.25 0. 0. @@ -127,7 +122,6 @@ C4H71?4 7.617 4 7 0 0 0.00 0. 0. C4H72?2 7.617 4 7 0 0 0.00 0. 0. C4H8?1 7.351 4 8 0 0 9.55 0. 0. C4H8?2 7.367 4 8 0 0 9.10 0. 0. - IC4H8 7.347 4 8 0 0 9.22 0. 0. IC4H9 7.485 4 9 0 0 7.25 0. 0. TC4H9 7.369 4 9 0 0 7.93 0. 0. @@ -151,7 +145,6 @@ C5H5 7.635 5 5 0 0 0.00 0. 0. C5H6 8.607 5 6 0 0 9.25 0. 0. C5H7 9.458 5 7 0 0 7.25 0. 0. C5H8 9.288 5 8 0 0 8.86 0. 0. - C5H6O 8.733 5 6 1 0 8.38 0. 0. C5H4O2 9.172 5 4 2 0 9.22 0. 0. C6H2 9.561 6 2 0 0 9.50 0. 0. @@ -175,7 +168,6 @@ N2H4 2.793 0 4 0 2 8.10 879.85 95.18 ONNO 3.922 0 0 2 2 0.00 0. 0. N2O3 4.627 0 0 3 2 0.00 0. 0. ONONO 4.412 0 0 3 2 0.00 0. 0. - N2O4 5.316 0 0 4 2 10.80 0. 0. N3 2.778 0 0 0 3 11.06 1523.1 449.924 HN3 3.164 0 1 0 3 10.72 1334.177 291.826 @@ -199,7 +191,6 @@ CH3NO3 5.043 1 3 3 1 11.53 0. 0. NCN 3.170 1 0 0 2 0.00 0. 0. CN2 2.801 1 0 0 2 0.00 0. 0. HNCNH 3.721 1 2 0 2 0.00 0. 0. - CH2NN 3.966 1 2 0 2 10.30 0. 0. NH2CN 3.390 1 2 0 2 10.40 0. 0. NH2CH2NH2 4.638 1 6 0 2 0.00 0. 0. @@ -223,7 +214,6 @@ C2H5NO3 6.930 2 5 3 1 11.22 0. 0. C2H3NO3 5.725 2 3 3 1 10.51 0. 0. C2N2 4.393 2 0 0 2 13.37 1606.684 309.28 C2H8N2 6.386 2 8 0 2 8.60 0. 0. - CH3NHNHCH3 6.450 2 8 0 2 0.00 0. 0. C2H6N2O 6.382 2 6 1 2 9.66 0. 0. C2H4N2O2 6.363 2 4 2 2 9.41 0. 0. @@ -247,7 +237,6 @@ C4H4N 6.801 4 4 0 1 0.00 0. 0. C4H5N 7.141 4 5 0 1 8.21 1083.0 306.085 CH3CH(CH3)CN 7.508 4 7 0 1 11.30 0. 0. CH3CH2CH2CN 7.566 4 7 0 1 11.20 0. 0. - C4H5NO 7.776 4 5 1 1 9.61 0. 0. C4N2 8.720 4 0 0 2 11.81 0. 0. C4H2N2 8.409 4 2 0 2 11.16 0. 0. diff --git a/GRI30-Prager/charged-Prager.txt b/GRI30-Prager/charged-Prager.txt new file mode 100644 index 0000000..70307cd --- /dev/null +++ b/GRI30-Prager/charged-Prager.txt @@ -0,0 +1,10 @@ +HCO+ 12.000 1.341 0.416 0.000 +H3O+ 12.000 0.964 0.967 10.000 +O2- 12.000 1.581 0.059 3.800 +C2H3O+ 12.000 3.036 4.625 2.000 +CH5O+ 12.000 2.126 4.308 2.000 +OH- 12.000 6.400 3.904 0.000 +CO3- 12.000 4.900 3.364 0.000 +CHO2- 12.000 5.100 4.739 0.000 +CHO3- 12.000 5.100 4.994 0.000 +O- 12.000 3.200 0.779 0.000 diff --git a/GRI30-Prager/neutral-Prager.txt b/GRI30-Prager/neutral-Prager.txt new file mode 100644 index 0000000..90a39ce --- /dev/null +++ b/GRI30-Prager/neutral-Prager.txt @@ -0,0 +1,40 @@ +N2 98.400 3.652 0.000 1.740 2.995 4.500 3.602 +O2 121.100 3.407 0.000 1.581 2.555 6.000 3.136 +O 80.000 2.750 0.000 0.802 0.733 0.000 0.798 +CH* 80.000 2.750 1.500 2.000 2.217 0.000 4.433 +H 145.000 2.050 0.000 0.667 0.315 0.000 0.630 +HCCO 436.000 3.970 0.000 3.677 6.007 2.000 6.641 +HO2 107.400 3.458 2.200 1.500 1.330 3.800 2.660 +H2 38.000 2.920 0.000 0.790 0.501 280.000 1.003 +H2O 572.400 2.605 1.844 1.500 1.479 2.100 2.958 +H2O2 107.400 3.458 2.200 1.800 1.785 3.800 3.571 +C 80.000 2.750 0.000 1.760 1.817 0.000 3.633 +CH 80.000 2.750 1.500 2.000 2.217 0.000 4.433 +HCO 498.000 3.590 2.000 2.500 2.643 0.000 5.287 +CH2 141.400 3.746 0.600 2.000 2.166 13.000 4.332 +CH2 141.400 3.746 0.600 2.000 2.166 13.000 4.332 +CH2O 498.000 3.590 2.330 2.770 4.348 2.000 8.696 +CH2OH 417.000 3.690 1.500 3.000 3.545 2.000 7.090 +CH2CHO 436.000 3.970 0.000 4.049 6.852 2.000 7.622 +CH2CH2OH 417.000 3.690 1.700 4.855 8.776 2.000 9.878 +CH2CO 436.000 3.970 1.420 4.400 9.697 2.000 19.395 +CH3 141.400 3.746 0.000 2.200 2.481 13.000 4.961 +CH3O 417.000 3.690 2.000 2.900 4.696 2.000 9.391 +CH3OH 417.000 3.690 1.700 3.081 1.740 2.000 10.719 +CH3O2 244.000 3.763 0.000 2.650 3.842 2.100 4.158 +CH3O2H 417.000 3.690 1.700 3.081 4.719 2.000 5.157 +CH3CHO 436.000 3.970 2.690 4.278 9.751 2.000 19.501 +CH3CHOH 417.000 3.690 1.700 4.976 9.076 2.000 10.232 +CH3CO 436.000 3.970 2.800 4.000 5.834 2.000 11.667 +CH4 141.400 3.746 0.000 2.448 3.936 13.000 7.872 +CO 98.100 3.650 0.112 1.953 2.784 1.800 5.568 +CO2 244.000 3.763 0.000 2.507 4.510 2.100 9.020 +C2H 209.000 4.100 0.700 3.000 5.442 2.500 10.885 +C2H2 209.000 4.100 0.000 3.487 7.220 2.500 14.439 +C2H3 209.000 4.100 0.700 3.500 5.264 2.500 10.528 +C2H4 243.000 4.050 0.000 4.188 9.605 2.000 19.209 +C2H5 246.000 4.320 0.300 4.000 6.764 2.000 13.529 +C2H5O 417.000 3.690 2.200 4.000 7.592 2.000 15.184 +C2H5OH 417.000 3.690 1.690 5.110 14.253 2.000 28.506 +C2H6 246.000 4.320 0.000 4.226 10.716 2.000 24.216 +OH 80.000 2.750 1.660 1.000 0.678 0.000 1.356 diff --git a/GRI30-Prager/transport.foam b/GRI30-Prager/transport.foam new file mode 100644 index 0000000..bb62dc7 --- /dev/null +++ b/GRI30-Prager/transport.foam @@ -0,0 +1,1730 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +H2 +{ + specie + { + nMoles 1; + molWeight 2.01588; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.33728 -4.94025e-05 4.99457e-07 -1.79566e-10 2.00255e-14 -950.159 -3.20502 ); + lowCpCoeffs ( 2.34433 0.00798052 -1.94782e-05 2.01572e-08 -7.37612e-12 -917.935 0.68301 ); + } + transport + { + As 7.0848e-07; + Ts 109.045; + rotationalRelaxation 280; + wellDepth 38; + diameter 2.92; + dipoleMoment 0; + dipolePolarizability 0.455; + } +} + +H +{ + specie + { + nMoles 1; + molWeight 1.00794; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.5 -2.30843e-11 1.61562e-14 -4.73515e-18 4.98197e-22 25473.7 -0.446683 ); + lowCpCoeffs ( 2.5 7.05333e-13 -1.99592e-15 2.30082e-18 -9.27732e-22 25473.7 -0.446683 ); + } + transport + { + As 8.74233e-07; + Ts 177.95; + rotationalRelaxation 0; + wellDepth 145; + diameter 2.05; + dipoleMoment 0; + dipolePolarizability 0.281; + } +} + +O +{ + specie + { + nMoles 1; + molWeight 15.9994; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.56942 -8.59741e-05 4.19485e-08 -1.00178e-11 1.22834e-15 29217.6 4.78434 ); + lowCpCoeffs ( 3.16827 -0.00327932 6.64306e-06 -6.12807e-09 2.11266e-12 29122.3 2.05193 ); + } + transport + { + As 2.04663e-06; + Ts 127.828; + rotationalRelaxation 0; + wellDepth 80; + diameter 2.75; + dipoleMoment 0; + dipolePolarizability 0.678; + } +} + +O2 +{ + specie + { + nMoles 1; + molWeight 31.9988; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.28254 0.00148309 -7.57967e-07 2.09471e-10 -2.16718e-14 -1088.46 5.45323 ); + lowCpCoeffs ( 3.78246 -0.00299673 9.8473e-06 -9.6813e-09 3.24373e-12 -1063.94 3.65768 ); + } + transport + { + As 1.77488e-06; + Ts 146.524; + rotationalRelaxation 6; + wellDepth 121.1; + diameter 3.407; + dipoleMoment 0; + dipolePolarizability 1.131; + } +} + +OH +{ + specie + { + nMoles 1; + molWeight 17.0073; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.09289 0.00054843 1.26505e-07 -8.79462e-11 1.17412e-14 3858.66 4.4767 ); + lowCpCoeffs ( 3.99202 -0.00240132 4.61794e-06 -3.88113e-09 1.36411e-12 3615.08 -0.103925 ); + } + transport + { + As 2.11011e-06; + Ts 127.828; + rotationalRelaxation 0; + wellDepth 80; + diameter 2.75; + dipoleMoment 1.66; + dipolePolarizability 0.743; + } +} + +H2O +{ + specie + { + nMoles 1; + molWeight 18.0153; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.03399 0.00217692 -1.64073e-07 -9.7042e-11 1.68201e-14 -30004.3 4.96677 ); + lowCpCoeffs ( 4.19864 -0.00203643 6.5204e-06 -5.48797e-09 1.77198e-12 -30293.7 -0.849032 ); + } + transport + { + As 2.02409e-06; + Ts 745.739; + rotationalRelaxation 2.1; + wellDepth 572.4; + diameter 2.605; + dipoleMoment 1.844; + dipolePolarizability 1.053; + } +} + +HO2 +{ + specie + { + nMoles 1; + molWeight 33.0067; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 4.01721 0.00223982 -6.33658e-07 1.14246e-10 -1.07909e-14 111.857 3.7851 ); + lowCpCoeffs ( 4.3018 -0.00474912 2.11583e-05 -2.42764e-08 9.29225e-12 294.808 3.71666 ); + } + transport + { + As 1.80261e-06; + Ts 146.524; + rotationalRelaxation 3.8; + wellDepth 107.4; + diameter 3.458; + dipoleMoment 2.2; + dipolePolarizability 1.489; + } +} + +H2O2 +{ + specie + { + nMoles 1; + molWeight 34.0147; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 4.165 0.00490832 -1.90139e-06 3.71186e-10 -2.87908e-14 -17861.8 2.91616 ); + lowCpCoeffs ( 4.27611 -0.000542822 1.67336e-05 -2.15771e-08 8.62454e-12 -17702.6 3.43505 ); + } + transport + { + As 1.82993e-06; + Ts 146.524; + rotationalRelaxation 3.8; + wellDepth 107.4; + diameter 3.458; + dipoleMoment 2.2; + dipolePolarizability 1.773; + } +} + +C +{ + specie + { + nMoles 1; + molWeight 12.011; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.49267 4.79889e-05 -7.24335e-08 3.74291e-11 -4.87278e-15 85451.3 4.8015 ); + lowCpCoeffs ( 2.55424 -0.000321538 7.33792e-07 -7.32235e-10 2.66521e-13 85443.9 4.53131 ); + } + transport + { + As 1.24937e-06; + Ts 122.91; + rotationalRelaxation 0; + wellDepth 80; + diameter 2.75; + dipoleMoment 0; + dipolePolarizability 1.286; + } +} + +CH +{ + specie + { + nMoles 1; + molWeight 13.0189; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.87846 0.000970914 1.44446e-07 -1.30688e-10 1.76079e-14 71012.4 5.48498 ); + lowCpCoeffs ( 3.48982 0.000323836 -1.68899e-06 3.16217e-09 -1.40609e-12 70797.3 2.08401 ); + } + transport + { + As 1.84618e-06; + Ts 127.828; + rotationalRelaxation 0; + wellDepth 80; + diameter 2.75; + dipoleMoment 1.5; + dipolePolarizability 1.745; + } +} + +CH2 +{ + specie + { + nMoles 1; + molWeight 14.0269; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.8741 0.00365639 -1.40895e-06 2.6018e-10 -1.87728e-14 46263.6 6.17119 ); + lowCpCoeffs ( 3.76268 0.000968872 2.7949e-06 -3.85091e-09 1.68742e-12 46004 1.56253 ); + } + transport + { + As 9.49616e-07; + Ts 177.057; + rotationalRelaxation 13; + wellDepth 141.4; + diameter 3.746; + dipoleMoment 0.6; + dipolePolarizability 1.654; + } +} + +CH2(S) +{ + specie + { + nMoles 1; + molWeight 14.0269; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.29204 0.00465589 -2.01192e-06 4.17906e-10 -3.39716e-14 50926 8.6265 ); + lowCpCoeffs ( 4.1986 -0.00236661 8.23296e-06 -6.68816e-09 1.94315e-12 50496.8 -0.769119 ); + } + transport + { + As 9.49616e-07; + Ts 177.057; + dipolePolarizability 2.009; + } +} + +CH3 +{ + specie + { + nMoles 1; + molWeight 15.0348; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.28572 0.0072399 -2.98714e-06 5.95685e-10 -4.67154e-14 16775.6 8.48007 ); + lowCpCoeffs ( 3.67359 0.00201095 5.73022e-06 -6.87117e-09 2.54386e-12 16445 1.60456 ); + } + transport + { + As 9.83143e-07; 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