ARXIM: tests of thermodynamic database and related calculations

cubic equations of state for gases

cubic equations of state (eos) for CO2

Redlich-Kwong, Soave, Peng-Robinson)

(

SYSTEM
  TDGC 25.
  PBAR 1.013
  NA  MOLE  NA+    0.600
  CL  MOLE  CL-    0.600
  C   PK    CO2(G) 0.00
END SYSTEM
SOLVENT
  MODEL DAV_1
END SOLVENT

INCLUDE  dtb\elements.dtb
INCLUDE  dtb\thr_twq_gas.dtb
INCLUDE  dtb\hkf_aqu.dtb
INCLUDE  dtb\hkf_min.dtb

TP.GRID !defines the T,P grid for calculation
  TDGC INITIAL 0.0 FINAL 200.0  DELTA 5.0
  PBAR INITIAL 1.0 FINAL 1200.0 RATIO 1.2
END TP.GRID

extract from database file used for gases (dtb\thr_twq_gas.dtb) :

the format here is derived from that used by R. Berman or C. de Capitani
= lines beginning with & ST, & C1, or & C2 contain the standard state properties and heat capacity function of the "ideal gas"
= lines beginning with & keyword give parameters specific to the eos model pointed by keyword

CO2(G)               C(1)O(2)                           
& ST             0.00     -393510.00       213.6770
& C1         81.61970       -710.477     972938.000
& C2         -4103.83      -0.001761
CO2(G)REDKWON        C(1)O(2)
& ST       -394342.00     -393510.01       213.6770
& REDKWON 8.051633E+07 -4.982372E+04   2.720863E+01 3.069069E-03
& C1         93.00000      -1340.900     123800.000
& C2          6336.20      -0.002876
CO2(G)SOAVE          C(1)O(2)
!-> CO2(G)SOAVE is the name to address the model in SYSTEM
& ST       -394342.00     -393510.01       213.6770
& SOAVE       304.136         73.773          0.225
! model       Tcrit°C       PcritBar       acentric
!-> SOAVE is a keyword for the eos calculation program
!-> PENGROB, REDKWON, PRSV are also keywords for the eos calculation 
& C1         93.00000      -1340.900     123800.000
& C2          6336.20      -0.002876
CO2(G)PENG           C(1)O(2)
& ST       -394342.00     -393510.01       213.6770
& PENGROB     304.136         73.773          0.225
! model       Tcrit°C       PcritBar       acentric
& C1         93.00000      -1340.900     123800.000
& C2          6336.20      -0.002876
H2O(G)PRSV           H(2)O(1)
& ST             0.00     -285830.00        69.9150
& C1        135.36930      -4816.884   -4076072.000
& C2         66876.15      -0.000452
& PRSV         647.29          220.9         0.3438    -0.06635

!! for detailed view, right-click on image -> View Image !!

>density of pure CO2, Peng-Robinson EoS	>density of pure CO2, Soave EoS

fugacity coefficient of pure CO2, Peng-Robinson EoS	fugacity coefficient of pure CO2, Soave EoS

same as above, detailed	same as above, detailed

cubic equations of state (eos) for CH4

(Redlich-Kwong, Soave, Peng-Robinson,...)

standard state thermodynamic properties of aqeous species (HKF model) at (T,P)

Na and Cl species: NaCl°, NaOH°, HCl°

logK of association reaction Na+ + Cl- >> NaCl°

logK of association reaction Na+ + OH- >> NaOH°

logK of association reaction H+ + Cl- >> HCl°

carbonate species: CO2,aq - HCO3-, CO3-2

>>> call DTBGRID

SYSTEM
  TDGC 25.
  PBAR 1.013
  NA  MOLE  NA+    0.600
  CL  MOLE  CL-    0.600
  C   PK    CO2(G) 0.00
END SYSTEM

INCLUDE  dtb\elements.dtb
INCLUDE  dtb\hkf_aqu.dtb

TP.GRID !defines the T,P grid for calculation
  TDGC INITIAL 0.0 FINAL 200.0  DELTA 5.0
  PBAR INITIAL 1.0 FINAL 1200.0 RATIO 1.2
END TP.GRID

logK of acid-base reaction H2O + CO2,aq == HCO3- + H+	pK for same reaction

logK of acid-base reaction HCO3- == CO3-2 + H+	pK for same reaction