input_DAEM.yml

# PKP input file
# use empty for None
#Proximate Analysis (in percent, as received):
Coal:
  name: Pittsburg
  proximate_analysis:
    FC: 56.46
    VM: 35.89
    Moist: 0.47
    Ash: 6.95
  ultimate_analysis:
    C: 75.23
    H: 5.16
    N: 1.43
    O: 9.83
    S: 2
  HHV :
  #Tar Molecule weight, MTar:
  rho_dry : 1310 # kg/m3

CPD:
  active : true
  fit: 
    fit0:
      model: DAEM
      active: true
      species: volatiles
      parameters_min: [1e5, 50e6, 1e6, 0.5]
      parameters_max: [1e10, 200e6, 20e6, 0.6]
      parameters_init: [1e5, 50e6, 0.4, 1e8, 150e6, 0.7] # not required by evolve
      method: evolve+min
      # from here parameters of evolve
      npop: 30
      ngen: 20
      mu: 30
      lambda_: 40
      cxpb: 0.6
      mutpb: 0.4
        
  dt: 1e-5
  increment: 2
  dt_max: 1e-2
  nmr_parameters: 
  solver:

Polimi:
  active: false
  fit:
    fit0:
      model: SFOR
      species: volatiles
      parameters_min: [1e5, 50e6, 0.6]
      parameters_max: [1e8, 200e6, 0.7]
      parameters_init: [1e5, 100e6, 0.65] # not required by evolve
      method: evolve
      # from here parameters of evolve
      npop: 60
      ngen: 40
      mu: 60
      lambda_: 40
      cxpb: 0.6
      mutpb: 0.2
  backend: dopri5
  mechanism:
    
BioPolimi:
  active: false
  fit:
  backend: dopri5
  mechanism:

operating_conditions:
    pressure    : 1.0 #atmosphere
    runs: 3
    run0        : [ [ 0, 500], [ 0.005, 1500], [ 0.02, 1500] ]
    run1        : [ [ 0, 500], [ 0.003, 1700], [ 0.02, 1700] ]
    run2        : [ [ 0, 500], [ 0.01, 1300], [ 0.02, 1300] ]
    run3        : [ [ 0, 500], [ 0.01, 1500], [ 0.02, 1500] ]