diff --git a/test_problems/diamondSurf/diamond.cti b/test_problems/diamondSurf/diamond.cti index 08bc3f32a..0df40af0f 100644 --- a/test_problems/diamondSurf/diamond.cti +++ b/test_problems/diamondSurf/diamond.cti @@ -20,7 +20,7 @@ ideal_gas(name = 'gas', #------------- bulk diamond ------------------------------------- pure_solid(name = 'diamond', - elements = 'C', + elements = 'H C', density = (3.52, 'g/cm3'), species = 'C(d)') diff --git a/test_problems/diamondSurf/diamond_blessed.xml b/test_problems/diamondSurf/diamond_blessed.xml index c32c23a1a..79a1671e7 100644 --- a/test_problems/diamondSurf/diamond_blessed.xml +++ b/test_problems/diamondSurf/diamond_blessed.xml @@ -17,7 +17,7 @@ - C + H C C(d) 3.52 diff --git a/test_problems/diamondSurf/tdia_a.py b/test_problems/diamondSurf/tdia_a.py new file mode 100755 index 000000000..23df6bc1b --- /dev/null +++ b/test_problems/diamondSurf/tdia_a.py @@ -0,0 +1,31 @@ +from Cantera import * +import math + +g, dbulk = importPhases('diamond.cti',['gas','diamond']) + +d = importInterface('diamond.cti','diamond_100',phases = [g, dbulk]) +ns = d.nSpecies() +mw = dbulk.molarMasses()[0] + +t = 1200.0 +x = g.moleFractions() +p = 20.0*OneAtm/760.0 +g.setState_TPX(t, p, x) +ih = g.speciesIndex('H') + +xh0 = x[ih] +f = open('d.csv','w') +#writeCSV(f, ['H mole Fraction', 'Rate']+d.speciesNames()) +for n in range(20): + x[ih] /= 1.4 + g.setState_TPX(t, p, x) + d.advanceCoverages(10.0) + cdot = d.netProductionRates(phase = dbulk)[0] + mdot = mw*cdot + rate = mdot/dbulk.density() + print x[ih], rate*1.0e6*3600.0 + writeCSV(f,[x[ih],rate]+list(d.coverages())) +f.close() + + +