diff --git a/test_problems/diamondSurf/diamond.cti b/test_problems/diamondSurf/diamond.cti deleted file mode 100644 index 2cb6cb0d2..000000000 --- a/test_problems/diamondSurf/diamond.cti +++ /dev/null @@ -1,109 +0,0 @@ - -# Trough mechanism from 'S. J. Harris and D. G. Goodwin, 'Growth on -# the reconstructed diamond (100) surface, 'J. Phys. Chem. vo. 97, -# 23-28 (1993). reactions a - t are taken directly from Table II, -# with thermochemistry from Table IV. Reaction u is added here. - - -units(length = 'cm', quantity = 'mol', act_energy = 'kcal/mol') - -#------------- the gas ------------------------------------- - -ideal_gas(name = 'gas', - elements = 'H C', - species = 'gri30: H H2 CH3 CH4', - initial_state = state(temperature = 1200.0, - pressure = 20.0*OneAtm/760.0, - mole_fractions = 'H:0.002, H2:0.988, CH3:0.0002, CH4:0.01')) - - -#------------- bulk diamond ------------------------------------- - -stoichiometric_solid(name = 'diamond', - elements = 'H C', - density = (3.52, 'g/cm3'), - species = 'C(d)') - -species(name = 'C(d)', - atoms = 'C:1') #no thermo needed (rxn is ireversible) - - -#------------- the diamond surface ------------------------------------- - -ideal_interface(name = 'diamond_100', - elements = ' H C ', - species = 'c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B', - reactions = 'all', - phases = 'gas diamond', - site_density = (3.0E-9, 'mol/cm2'), - initial_state = state(temperature= 1200.0, - coverages = 'c6H*:0.1, c6HH:0.9')) - - -species(name = 'c6H*', - atoms = 'H:1', - thermo = const_cp(h0 = (51.7, 'kcal/mol'), - s0 = (19.5, 'cal/mol/K') ) ) - -species(name = 'c6*H', - atoms = 'H:1', - thermo = const_cp(h0 = (46.1, 'kcal/mol'), - s0 = (19.9, 'cal/mol/K') ) ) - -species(name = 'c6HH', - atoms = 'H:2', - thermo = const_cp(h0 = (11.4, 'kcal/mol'), - s0 = (21.0, 'cal/mol/K') ) ) - -species(name = 'c6HM', - atoms = 'C:1 H:4', - thermo = const_cp(h0 = (26.9, 'kcal/mol'), - s0 = (40.3, 'cal/mol/K') ) ) - -species(name = 'c6HM*', - atoms = 'C:1 H:3', - thermo = const_cp(h0 = (65.8, 'kcal/mol'), - s0 = (40.1, 'cal/mol/K') ) ) - -species(name = 'c6*M', - atoms = 'C:1 H:3', - thermo = const_cp(h0 = (53.3, 'kcal/mol'), - s0 = (38.9, 'cal/mol/K') ) ) - -species(name = 'c6**', - atoms = 'C:0', - thermo = const_cp(h0 = (90.0, 'kcal/mol'), - s0 = (18.4, 'cal/mol/K') ) ) - -species(name = 'c6B', - atoms = 'H:2 C:1', - thermo = const_cp(h0 = (40.9, 'kcal/mol'), - s0 = (26.9, 'cal/mol/K') ) ) - - - -surface_reaction( 'c6HH + H <=> c6H* + H2', [1.3E14, 0.0, 7.3]) #a -surface_reaction( 'c6H* + H <=> c6HH', [1.0E13, 0.0, 0.0]) #b -surface_reaction( 'c6H* + CH3 <=> c6HM', [5.0E12, 0.0, 0.0]) #c -surface_reaction( 'c6HM + H <=> c6*M + H2', [1.3E14, 0.0, 7.3]) #d -surface_reaction( 'c6*M + H <=> c6HM', [1.0E13, 0.0, 0.0]) #e -surface_reaction( 'c6HM + H <=> c6HM* + H2', [2.8E7, 0.0, 7.7]) #f -surface_reaction( 'c6HM* + H <=> c6HM', [1.0E13, 0.0, 0.0]) #g -surface_reaction( 'c6HM* <=> c6*M', [1.0E8, 0.0, 0.0]) #h -surface_reaction( 'c6HM* + H <=> c6H* + CH3', [3.0E13, 0.0, 0.0]) #i -surface_reaction( 'c6HM* + H <=> c6B + H2', [1.3E14, 0.0, 7.3]) #k -surface_reaction( 'c6*M + H <=> c6B + H2', [2.8E7, 2.0, 7.7]) #l -surface_reaction( 'c6HH + H <=> c6*H + H2', [1.3E14, 0.0, 7.3]) #m -surface_reaction( 'c6*H + H <=> c6HH', [1.0E13, 0.0, 0.0]) #m -surface_reaction( 'c6H* + H <=> c6** + H2', [1.3E14, 0.0, 7.3]) #o -surface_reaction( 'c6** + H <=> c6H*', [1.0E13, 0.0, 0.0]) #p -surface_reaction( 'c6*H + H <=> c6** + H2', [4.5E6, 2.0, 5.0]) #q -surface_reaction( 'c6** + H <=> c6*H', [1.0E13, 0.0, 0.0]) #r -surface_reaction( 'c6** + CH3 <=> c6*M', [5.0E12, 0.0, 0.0]) #s -surface_reaction( 'c6H* <=> c6*H', [1.0E8, 0.0, 0.0]) #t - -# reaction to add new carbon atom to bulk and regenerate a new site -# -surface_reaction( 'c6B <=> c6HH + C(d)', [1.0E9, 0.0, 0.0]) #u - - diff --git a/test_problems/diamondSurf/runDiamond.cpp b/test_problems/diamondSurf/runDiamond.cpp index 294959dfc..56f7c630c 100644 --- a/test_problems/diamondSurf/runDiamond.cpp +++ b/test_problems/diamondSurf/runDiamond.cpp @@ -60,7 +60,7 @@ void printDbl(double val) { int main(int argc, char** argv) { int i, k; - string infile = "diamond.cti"; + string infile = "diamond.xml"; try { XML_Node *xc = new XML_Node(); diff --git a/test_problems/diamondSurf/runtest b/test_problems/diamondSurf/runtest index 57ecfa568..152f8ad5a 100755 --- a/test_problems/diamondSurf/runtest +++ b/test_problems/diamondSurf/runtest @@ -3,7 +3,7 @@ # temp_success="1" -/bin/rm -f output.txt outputa.txt diamond.xml diamonda.xml +/bin/rm -f output.txt outputa.txt ################################################################# #