manual.txt

一个关于物性计算的软件

c  outputs:
c    tcrit--critical temperature [K]
c    pcrit--critical pressure [kPa]
c    Dcrit--critical density [mol/L]
c     ierr--error flag:  0 = successful
c                        1 = did not converge
c     herr--error string (character*255 variable if ierr<>0)



      subroutine THERM (t,rho,x,p,e,h,s,cv,cp,w,hjt)
c
c  compute thermal quantities as a function of temperature, density,
c  and compositions using core functions (Helmholtz free energy, ideal
c  gas heat capacity and various derivatives and integrals)
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  outputs:
c        p--pressure [kPa]
c        e--internal energy [J/mol]
c        h--enthalpy [J/mol]
c        s--entropy [J/mol-K]
c       Cv--isochoric heat capacity [J/mol-K]
c       Cp--isobaric heat capacity [J/mol-K]
c        w--speed of sound [m/s]
c      hjt--isenthalpic Joule-Thompson coefficient [K/kPa]


      subroutine THERM2 (t,rho,x,p,e,h,s,cv,cp,w,Z,hjt,A,G,
     &                   xkappa,beta,dPdD,d2PdD2,dPdT,dDdT,dDdP,
     &                   spare1,spare2,spare3,spare4)
c
c  compute thermal quantities as a function of temperature, density,
c  and compositions using core functions (Helmholtz free energy, ideal
c  gas heat capacity and various derivatives and integrals)
c
c  this routine is similar to THERM, except that additional properties
c  are calculated
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  outputs:
c        p--pressure [kPa]
c        e--internal energy [J/mol]
c        h--enthalpy [J/mol]
c        s--entropy [J/mol-K]
c       Cv--isochoric heat capacity [J/mol-K]
c       Cp--isobaric heat capacity [J/mol-K]
c        w--speed of sound [m/s]
c        Z--compressibility factor (= PV/RT) [dimensionless]
c      hjt--isenthalpic Joule-Thompson coefficient [K/kPa]
c        A--Helmholtz energy [J/mol]
c        G--Gibbs free energy [J/mol]
c   xkappa--isothermal compressibility [1/kPa]
c           (= -1/V dV/dP = 1/rho dD/dP) [1/kPa]
c     beta--volume expansivity (= 1/V dV/dT = -1/rho dD/dT) [1/K]
c     dPdD--derivative dP/drho [kPa-L/mol]
c   d2PdD2--derivative d^2P/drho^2 [kPa-L^2/mol^2]
c     dPdT--derivative dP/dT [kPa/K]
c     dDdT--derivative drho/dT [mol/L-K]
c     dDdP--derivative drho/dP [mol/L-kPa]
c   sparei--4 space holders for possible future properties

      subroutine ENTRO (t,rho,x,s)
c
c  compute entropy as a function of temperature, density and composition
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  output:
c        s--entropy [J/mol-K]



      subroutine ENTHAL (t,rho,x,h)
c
c  compute enthalpy as a function of temperature, density, and
c  composition
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  output:
c        h--enthalpy [J/mol]



      subroutine CVCP (t,rho,x,cv,cp)
c
c  compute isochoric (constant volume) and isochoric (constant pressure)
c  heat capacity as functions of temperature, density, and composition
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  outputs:
c       cv--isochoric heat capacity [J/mol-K]
c       cp--isobaric heat capacity [J/mol-K]



      subroutine GIBBS (t,rho,x,Ar,Gr)
c
c  compute residual Helmholtz and Gibbs free energy as a function of
c  temperature, density, and composition
c
c  N.B.  The quantity calculated is
c
c        G(T,rho) - G0(T,P*) = G(T,rho) - G0(T,rho) + RTln(RTrho/P*)
c
c        where G0 is the ideal gas state and P* is a reference pressure
c        which is equal to the current pressure of interest.  Since Gr
c        is used only as a difference in phase equilibria calculations
c        where the temperature and pressure of the phases are equal, the
c        (RT/P*) part of the log term will cancel and is omitted.
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  outputs:
c       Ar--residual Helmholtz free energy [J/mol]
c       Gr--residual Gibbs free energy [J/mol]



      subroutine AG (t,rho,x,a,g)
c
c  compute Helmholtz and Gibbs energies as a function of temperature,
c  density, and composition.
c
c  N.B.  These are not residual values (those are calculated by GIBBS).
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  outputs:
c        a--Helmholtz energy [J/mol]
c        g--Gibbs free energy [J/mol]



      subroutine PRESS (t,rho,x,p)
c
c  compute pressure as a function of temperature,
c  density, and composition
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  output:
c        p--pressure [kPa]



      subroutine DPDD (t,rho,x,dpdrho)
c
c  compute partial derivative of pressure w.r.t. density at constant
c  temperature as a function of temperature, density, and composition
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  output:
c   dpdrho--dP/drho [kPa-L/mol]



      subroutine DPDD2 (t,rho,x,dp2dD2)
c
c  compute second partial derivative of pressure w.r.t. density at const
c  temperature as a function of temperature, density, and composition
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  output:
c   d2pdD2--d^2P/drho^2 [kPa-L^2/mol^2]




      subroutine DPDT (t,rho,x,dpt)
c
c  compute partial derivative of pressure w.r.t. temperature at constant
c  density as a function of temperature, density, and composition
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  output:
c      dpt--dP/dT [kPa/K]


      subroutine DDDP (t,rho,x,drhodp)
c
c  compute partial derivative of density w.r.t. pressure at constant
c  temperature as a function of temperature, density, and composition
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  output:
c   drhodp--drho/dP [mol/L-kPa]



      subroutine DDDT (t,rho,x,drhodt)
c
c  compute partial derivative of density w.r.t. temperature at constant
c  pressure as a function of temperature, density, and composition
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  output:
c   drhodt--drho/dT [mol/L-K]
c
c   d(rho)/d(T) = -d(rho)/dP x dP/dT = -dP/dT / (dP/d(rho))




      subroutine DHDT (t,rho,x,dht)
c
c  compute partial derivative of enthalpy w.r.t. temperature at constant
c  density as a function of temperature, density, and composition
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  output:
c      dht--dH/dT [J/mol-K]


      subroutine VIRB (t,x,b)
c
c  compute second virial coefficient as a function of T & x
c
c  inputs:
c        t--temperature [K]
c        x--composition [array of mol frac]
c  outputs:
c        b--second virial coefficient [L/mol]


      subroutine DBDT (t,x,dbt)
c
c  compute the 2nd deriviate of B (B is the second virial coefficient) with
c  respect to T as a function of temperature and composition.
c
c  inputs:
c        t--temperature [K]
c        x--composition [array of mol frac]
c  outputs:
c      dbt--2nd deriviate of B with respect to T [L/mol-K]


      subroutine VIRC (t,x,c)
c
c  compute the third virial coefficient as a function of T & x
c
c  inputs:
c        t--temperature [K]
c        x--composition [array of mol frac]
c  outputs:
c        c--thrid virial coefficient [(L/mol)^2]

      subroutine VIRD (t,x,d)
c
c  compute the fourth virial coefficient as a function of temperature
c  and composition.
c
c  inputs:
c        t--temperature [K]
c        x--composition [array of mol frac]
c  outputs:
c        d--fourth virial coefficient [(L/mol)^3]



      subroutine FGCTY (t,rho,x,f)
c
c  compute fugacity for each of the nc components of a mixture by
c  numerical differentiation (using central differences) of the
c  dimensionless residual Helmholtz energy
c
c  inputs:
c        t--temperature [K]
c      rho--molar density [mol/L]
c        x--composition [array of mol frac]
c  output:
c        f--array (1..nc) of fugacities [kPa]



      subroutine EXCESS (t,p,x,vE,eE,hE,sE)
c
c  compute excess properties as a function of temperature, pressure,
c  and composition.
c
c  inputs:
c        t--temperature [K]
c        p--pressure [kPa]
c        x--composition [array of mol frac]
c  outputs:
c        vE--excess volume [L/mol]
c        eE--excess energy [J/mol]
c        hE--excess enthalpy [J/mol]
c        sE--excess entropy [J/mol-K]

TRANSPORT PROPERTY SUBROUTINE