# SAMPLE PROBLEMS # EXAMPLE 1: # (a) Assigned-temperature-and-pressure problem (tp). # (b) Reactants are H2 and Air. Since "exploded" formulas are not given, # these formulas will be taken from the thermodynamic data library, # thermo.lib. # (c) Calculations are for two equivalence ratios (r,eq.ratio =1,1.5). # (d) Assigned pressures are 1, 0.1, and 0.01 atm (p(atm)=1,.1,.01). # (e) Assigned temperatures are 3000 and 2000 K (t(k)=3000,2000). # (f) 'only' dataset is used to restrict possible products. # (g) Energy units in the final tables are in calories (calories). # 'problem' dataset: problem case=Example-1 tp p(atm)=1,.1,.01,t(k)=3000,2000, r,eq.ratio=1,1.5 # 'reactants' dataset: reac fuel= H2 moles = 1. oxid= Air moles = 1. # 'only' dataset: only Ar C CO CO2 H H2 H2O HNO HO2 HNO2 HNO3 N NH NO N2 N2O3 O O2 OH O3 # 'output' dataset: output calories # 'end' dataset end ! EXAMPLE 2: ! (a) Assigned-temperature-and-volume (or density) problem (tv). ! (b) Reactants are the same as in example 1. ! (c) One temperature was taken from example 1 (t(k)=3000). ! (d) One mixture was taken from example 1 (phi,eq.ratio=1). ! Note: For stoichiometric mixtures, phi = r = 1. ! (e) Densities (rho) were obtained from the results of example 1. ! Composition and properties in examples 1 and 2 should match for ! these input values. ! (f) 'only' dataset is used to restrict possible products. ! (g) Transport properties are to be calculated (transport). reac fuel=H2 wt%=100 oxid Air wt%=100 prob case=Example-2 phi,eq.ratio=1, tv t(k)=3000 rho,g/cc=9.1864d-05,8.0877d-06,6.6054d-07 only Ar C CO CO2 H H2 H2O HNO HO2 HNO2 HNO3 N NH NO N2 N2O3 O O2 OH O3 outp transport calories end ! EXAMPLE 3: ! (a) Combustion or assigned-enthalpy-and-pressure problem (hp). ! (b) Fuels are 'C7H8(L)' and 'C8H18(L),n-octa' at 298.15 K. The oxidant is ! air at 700 K. ! (c) Oxidant-to-fuel weight ratio is 17 (o/f =17). Weight fractions are ! fractions of fuel relative to total fuel and fractions of oxidant ! relative to total oxidant. ! (d) Mixture enthalpy is calculated from reactant values given in ! thermo.lib. This is because data for these species are given in ! thermo.lib and the species names match exactly. ! (e) Many species are omitted from the product data base ('omit' dataset). ! Note: these species names must match those used in thermo.lib. ! (f) Assigned pressures are 100, 10, and 1 bar (p(bar)=100,10,1). ! (g) Mixture properties are to be printed in SI units (siunits). ! (h) Mole fractions > 1.e-15 are to be in e-format (trace=1.e-15). ! reac oxid Air wtfrac= 1 t(k)=700.0 fuel C7H8(L) wtfrac= .4 t(k)= 298.15 fuel C8H18(L),n-octa wtfrac= .6 t(k)= 298.15 prob case=Example-3 hp p(bar)=100,10,1, o/f = 17 output siunits trace=1.e-15 omit CCN CNC C2N2 C2O C3H4,allene C3H4,propyne C3H4,cyclo- C3 C3H5,allyl C3H6,propylene C3H6,cyclo- C3H3,propargyl C3H6O C3H7,n-propyl C3H7,i-propyl Jet-A(g) C3O2 C4 C4H2 C3H8O,2propanol C4H4,1,3-cyclo- C4H6,butadiene C4H6,2-butyne C3H8O,1propanol C4H8,tr2-butene C4H8,isobutene C4H8,cyclo- C4H6,cyclo- (CH3COOH)2 C4H9,n-butyl C4H9,i-butyl C4H8,1-butene C4H9,s-butyl C4H9,t-butyl C4H10,isobutane C4H8,cis2-buten C4H10,n-butane C4N2 C5 C3H8 C5H6,1,3cyclo- C5H8,cyclo- C5H10,1-pentene C10H21,n-decyl C5H10,cyclo- C5H11,pentyl C5H11,t-pentyl C12H10,biphenyl C5H12,n-pentane C5H12,i-pentane CH3C(CH3)2CH3 C12H9,o-bipheny C6H6 C6H5OH,phenol C6H10,cyclo- C6H2 C6H12,1-hexene C6H12,cyclo- C6H13,n-hexyl C6H5,phenyl C7H7,benzyl C7H8 C7H8O,cresol-mx C6H5O,phenoxy C7H14,1-heptene C7H15,n-heptyl C7H16,n-heptane C10H8,azulene C8H8,styrene C8H10,ethylbenz C8H16,1-octene C10H8,napthlene C8H17,n-octyl C8H18,isooctane C8H18,n-octane C9H19,n-nonyl Jet-A(L) C6H6(L) H2O(s) H2O(L) end End all input for example 3 ! EXAMPLE 4: ! (a) Assigned-internal-energy-and-density problem (uv). ! (b) Fuel, oxidant, and oxidant-to-fuel weight ratio are the same as in ! example 3. ! (c) Internal energy u was taken from col. 1 of the output of example 3. ! However, input requires u/R, i.e., u = -375.27 kJ/kg and ! u/R = -375.27/8.31451 = -45.1343 (kg-mol)(K)/kg (u/r=-45.1343). ! (d) Units for density input are limited to g/cc and kg/m**3. From ! example 3 point 1, rho = 14.428 kg/m**3 (rho,kg/m**3=14.428). ! (e) Mixture properties are to be printed in SI units (default unit). ! (f) Mole fractions > 1.e-15 are to be in e-format (trace=1.e-15). ! (g) Note that since all parameters for this example are the same as ! those used for col. 1 of example 3, assigning u and rho from ! this column should yield the same pressure and temperature assigned ! for that point in example 3. prob case=Example-4, o/f=17 uv u/r=-45.1343, rho,kg/m**3=14.428 output trace=1.e-15 reac oxid Air wtfrac= 1 t(k)=700.0 fuel C7H8(L) wtfrac= .4 t(k)= 298.15 fuel C8H18(L),n-octa wtfrac= .6 t(k)= 298.15 omit CCN CNC C2N2 C2O C3H4,allene C3H4,propyne C3H4,cyclo- C3 C3H5,allyl C3H6,propylene C3H6,cyclo- C3H3,propargyl C3H6O C3H7,n-propyl C3H7,i-propyl Jet-A(g) C3O2 C4 C4H2 C3H8O,2propanol C4H4,1,3-cyclo- C4H6,butadiene C4H6,2-butyne C3H8O,1propanol C4H8,tr2-butene C4H8,isobutene C4H8,cyclo- C4H6,cyclo- (CH3COOH)2 C4H9,n-butyl C4H9,i-butyl C4H8,1-butene C4H9,s-butyl C4H9,t-butyl C4H10,isobutane C4H8,cis2-buten C4H10,n-butane C4N2 C5 C3H8 C5H6,1,3cyclo- C5H8,cyclo- C5H10,1-pentene C10H21,n-decyl C5H10,cyclo- C5H11,pentyl C5H11,t-pentyl C12H10,biphenyl C5H12,n-pentane C5H12,i-pentane CH3C(CH3)2CH3 C12H9,o-bipheny C6H6 C6H5OH,phenol C6H10,cyclo- C6H2 C6H12,1-hexene C6H12,cyclo- C6H13,n-hexyl C6H5,phenyl C7H7,benzyl C7H8 C7H8O,cresol-mx C6H5O,phenoxy C7H14,1-heptene C7H15,n-heptyl C7H16,n-heptane C10H8,azulene C8H8,styrene C8H10,ethylbenz C8H16,1-octene C10H8,napthlene C8H17,n-octyl C8H18,isooctane C8H18,n-octane C9H19,n-nonyl C7H8(L) C8H18(L),n-octa Jet-A(L) C6H6(L) H2O(s) H2O(L) end ! EXAMPLE 5: ! (a) Combustion problem (hp) for solid propellant with 5 ingredients. ! (b) The assigned enthalpies and "exploded" formulas for four of the ! components are to be taken from thermo.lib. However, data for ! 'CHOS-Binder' are not available in thermo.lib and thus the "exploded" ! formula and enthalpy are given in the 'reac' dataset. ! (c) The reactants are given in percent by weight (wt%=...). The ! propellant components are not designated as fuel and oxidant - they ! are labelled with the 'name' alternative. Weight fractions are ! relative to the total reactant. ! (d) Five pressures are given in units of psia (p,psia=500,250, ! 125,50,5,). ! (e) As with examples 3 and 4, many species in thermo.lib are omitted ! as possible products by means of an 'omit' dataset. ! (f) Energy units in the final tables are in calories (calories). reac name NH4CLO4(I) wt%= 72.06 t(k)=298.15 name CHOS-Binder C 1 H 1.86955 O .031256 S .008415 wt%=18.58 h,cal=-2999.082 t(k)=298.15 name AL(cr) wt%= 9. t(k)=298.15 name MgO(cr) wt%= .2 t(k)=298.15 name H2O(L) wt%=.16 t(k)=298.15 prob case=5, hp p,psia=500,250,125,50,5, outp calories omit COOH C2 C2H CHCO,ketyl C2H2,vinylidene CH2CO,ketene C2H3,vinyl CH3CO,acetyl C2H4O,ethylen-o CH3CHO,ethanal CH3COOH (HCOOH)2 C2H5 C2H6 CH3N2CH3 CH3OCH3 C2H5OH CCN CNC C2N2 C2O C3 C3H3,propargyl C3H4,allene C3H4,propyne C3H4,cyclo- C3H5,allyl C3H6,propylene C3H6,cyclo- C3H6O C3H7,n-propyl C3H7,i-propyl C3H8 C3H8O,1propanol C3H8O,2propanol C3O2 C4 C4H2 C4H4,1,3-cyclo- C4H6,butadiene C4H6,2-butyne C4H6,cyclo- C4H8,1-butene C4H8,cis2-buten C4H8,tr2-butene C4H8,isobutene C4H8,cyclo- (CH3COOH)2 C4H9,n-butyl C4H9,i-butyl C4H9,s-butyl C4H9,t-butyl C4H10,isobutane C4H10,n-butane C4N2 C5 C5H6,1,3cyclo- C5H8,cyclo- C5H10,1-pentene C5H10,cyclo- C5H11,pentyl C5H11,t-pentyl C5H12,n-pentane C5H12,i-pentane CH3C(CH3)2CH3 C6H2 C6H5,phenyl C6H5O,phenoxy C6H6 C6H5OH,phenol C6H10,cyclo- C6H12,1-hexene C6H12,cyclo- C6H13,n-hexyl C7H7,benzyl C7H8 C7H8O,cresol-mx C7H14,1-heptene C7H15,n-heptyl C7H16,n-heptane C8H8,styrene C8H10,ethylbenz C8H16,1-octene C8H17,n-octyl C8H18,isooctane C8H18,n-octane C9H19,n-nonyl C10H8,naphthale C10H21,n-decyl C12H9,o-bipheny C12H10,biphenyl Jet-A(g) HNCO HNO HNO2 HNO3 HCCN HCHO,formaldehy HCOOH NH NH2 NH2OH NCN N2H2 NH2NO2 N2H4 H2O2 (HCOOH)2 C6H6(L) C7H8(L) C8H18(L),n-octa Jet-A(L) H2O(s) H2O(L) end ! EXAMPLE 6: ! (a) Chapman-Jouguet detonation problem (detonation) ! (b) The reactants are H2 and O2 gases. The mixture is ! stoichiometric (r,e=1). ! (c) The unburned gases are at 298.15 and 500 K and pressures ! 1 bar and 30 bars (t,k=298.15,500, pbar=1,30) ! (d) Thermal transport properties are called for (transport). ! (e) Energy units in the final tables are in calories (calories). reac oxid O2 wt%=100 t(k)=298.15 fuel H2 wt%=100. t(k)=298.15 prob detonation case=6 t=298.15,500, r,e=1, pbar=1,20 output calories transport end ! EXAMPLE 7: ! (a) Shock tube problem (shock). ! (b) Reactants are H2, O2, and Ar gases at 300 K. Note that for shock ! problems reactants must be gaseous species in the thermodynamic ! data base. The program calculates properties of the ! reactants at the temperature given (300 K) using the thermo.lib ! coefficients. ! (c) Reactants are given in moles (moles = ...). ! (d) Initial gas pressures are 10 and 20 mm Hg (p,mmhg=10,20,) ! (e) Seven initial gas velocities are assigned (u1=1000,1100,1200, ! 1250,1300,1350,1400,). Note units of u1 are always m/s. ! (f) Equilibrium calculations are to be performed for incident shock ! conditions (incd eql). ! (g) Frozen calculations are to be performed for incident shock ! conditions (incd froz). ! (h) No 'outp' dataset is given since the default values of the ! the parameters have the desired values (e.g. SI units). reac name= H2 moles= 0.050 t(k) 300.00 name= O2 moles= 0.050 t(k) 300.00 name= Ar moles= 0.900 t(k) 300.00 problem case=7 p,mmhg=10,20, shock u1=1000,1100,1200,1250,1300,1350,1400, incd froz eql end # EXAMPLE 8: # (a) Rocket problem with infinite-area combustor (rocket iac by default). # (b) The fuel is H2(L) at 20.27 K; the oxidant is O2(L) at 90.17 K. # Both are in thermo.lib so that the enthalpies and "exploded" formulas # do not need to be given. # (c) The oxidant-to-fuel ratio is 5.55157 (o/f=5.55157). # (d) The chamber pressure is 53.3172 bars (p,bar=53.3172). # (e) Calculations are with equilibrium chemistry only (equilibrium). # (f) For exit points there are three pressure ratios (pi/p=10,100,1000), # one subsonic area ratio (subar=1.58), and three supersonic area # ratios (supar=25,50,75). problem rocket equilibrium o/f=5.55157 case=8 p,bar=53.3172 subar=1.58,pi/p=10,100,1000,supar=25,50,75 reactants fuel = H2(L) wt% 100. t(k) 20.27 oxid = O2(L) wt% 100. t(k) 90.17 output siunits end # EXAMPLE 9: # (a) Rocket problem with a finite-area combustor (rocket fac). # (b) Contraction ratio of 1.58 (acat=1.58) is assigned. # (c) Fuel, oxidant, and the remaining parameters are the same as in # example 8. reac fuel = H2(L) wt%=100. t,k= 20.27 oxid = O2(L) wt%=100. t,k= 90.17 problem o/f=5.55157 case=9 rocket fac p,bar=53.3172 acat=1.58 pi/p=10,100,1000, supar=25,50,75 output siunits end # EXAMPLE 10: # (a) Rocket problem with a finite-area combustor (rocket fac). # (b) A ratio of mass flow rate to chamber area of 1333.9 (ma=1333.9) # is assigned. This value was calculated from the results # of example 9 where a contraction ratio of 1.58 was assigned. # (c) Fuel, oxidant, and the remaining parameters are the same as in # examples 8 and 9. reac fuel = H2(L) t,k= 20.27 oxid = O2(L) t,k= 90.17 problem o/f=5.55157 case=10 rocket fac p,bar=53.3172 ma=1333.9 pi/p=10,100,1000, sup-ae/at=25,50,75 output short end # EXAMPLE 11: # (a) Rocket problem with an infinite-area combustor (rocket). # (b) Reactants are Li(cr) at 298.15 K and F2(L) at 85.02 K. # Enthalpies and "exploded" formulas are to be taken from # thermo.lib. Thus this information is not given. # (c) Relative amounts of reactants are given as moles. # (d) Chamber pressure is 1000 psia (p,psia =1000). # (e) Ionized species are to be included in the products (ions). # (f) Only equilibrium calculations are to be performed (equilibrium). # (g) For exit points, one pressure ratio (pi/p=68.0457), one # subsonic area ratio (sub,ae/at=10), and three supersonic area ratios # (sup,ae/at=10,20,100) are to be included. reac fuel = Li(cr) moles= 1. t(k)=298.15 oxid = F2(L) moles= .5556 t(k)=85.02 prob case=11 rocket equilibrium p,psia=1000 ions pi/p=68.0457, sub,ae/at=10, sup,ae/at=10,20,100 output siunits transport end # EXAMPLE 12: # (a) Infinite-area rocket problem (rocket). # (b) The fuel is monomethyl hydrazine (CH6N2(L)) and the oxidant is # nitrogen tetroxide (N2O4(L)) at 298.15 K. Enthalpies and # "exploded" formulas are to be taken from thermo.lib. # (c) The density of the reactant mixture is desired. This requires # the individual densities be given with the reactant data # (rho,g/cc = .874 and rho,g/cc == 1.431). # (d) The oxidant-to-fuel weight ratio is 2.5 (o/f=2.5). # (e) Chamber pressure is 1000 psia (p,psia=1000). # (f) Equilibrium and frozen calculations are to be performed with # freezing at the throat (nfz=2). # (g) For exit points one pressure ratio (pi/p=68.0457) and four # supersonic area ratios (supersonic=10,50,100,200) are given. reac fuel = CH6N2(L) rho,g/cc = .874 oxid = N2O4(L) rho,g/cc = 1.431 prob rocket case=12 p,psia =1000, pi/p=68.0457, eql frozen nfz=2 supersonic=5,10,25,50,75,100,150,200, o/f= 2.5, only CO CO2 H HNO HNO2 HO2 H2 H2O H2O2 N NO NO2 N2 N2O O OH O2 HCO NH CH4 NH2 NH3 H2O(L) C(gr) output siunits massf plot aeat t p ivac isp mach cf end !EXAMPLE 13: ! (a) Rocket problem with an infinite-area combustor (rocket). This ! problem was selected to show some unusual derivatives. ! (b) Tripropellant. Fuels are N2H4(L) and Be(L) and oxidant is H2O2(L), ! all at 298.15 K. ! (c) Reactant mixture is given as 67% fuel by weight (%fuel=67.). ! (d) Chamber pressure is 3000 psia (p,psia=3000). ! (e) Calculations are to be for equilibrium conditions only (equilibrium). ! (f) Four exit pressure ratios are assigned (pi/p=3,10,30,300). ! (g) BeO(L) is included as possible combustion product for the first ! point (insert). ! (h) Mole fractions > 1.e-10 are to be in e-format (trace=1.e-10). ! (i) Units in final tables to be non-SI (calories). reac fuel = N2H4(L) wt%= 80 t=298.15 fuel = Be(a) wt%= 20 t=298.15 oxid = H2O2(L) wt%=100 t=298.15 prob rocket case=13 p,psia=3000, pi/p=3,10,30,300,equilibrium %fuel = 67. outp trace= 1.e-10 calories insert BeO(L) end ! EXAMPLE 14: ! (a) Output from this case is used 1) to illustrate the effect of ! condensed species on volume and molecular weight (see sec.2.2,part I) ! (b) Assigned-temperature-and-pressure problem (tp). ! (c) Reactants are H2(L) and O2(L) and amounts are specified in moles. ! (d) The "exploded" formulas are given to save the program looking them ! up. Reactant enthalpies are not needed for assigned temperature ! problems. ! (e) Assigned pressure in atmospheres is p,atm =.05. ! (f) Assigned temperatures in kelvin are t,k =1000,500,351,305,304.3, ! 304, 300. ! (g) Print intermediate output for the fifth point with debug = 5. reac name H2(L) moles=100 H 2 name O2(L) moles=60 O 2 prob tp p,atm=.05 case=14 t,k = 1000,500,350,305,304.3,304.2,304,300, output siunits debug = 5 end