Editing FORTRAN code for the Kolafa and Nezbeda equation of state

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The following are the FORTRAN source code functions (without a "main" program) for the [[Lennard-Jones_equation_of_state#Kolafa and Nezbeda equation of state | Kolafa and Nezbeda equation of state]] for the [[Lennard-Jones model]]
{{Source}}
The following is the FORTRAN source code for the [[Lennard-Jones_equation_of_state#Kolafa and Nezbeda equation of state | Kolafa and Nezbeda equation of state]] for the [[Lennard-Jones model]]


  c===================================================================
  c===================================================================
Line 18: Line 19:
       eta = PI/6.*rho * (dC(T))**3
       eta = PI/6.*rho * (dC(T))**3
       ALJ =  (dlog(rho)+betaAHS(eta)
       ALJ =  (dlog(rho)+betaAHS(eta)
      +  +rho*BC(T)/exp(gammaBH(T)*rho**2))*T
    +  +rho*BC(T)/exp(gammaBH(T)*rho**2))*T
      +  +DALJ(T,rho)
    +  +DALJ(T,rho)
       RETURN
       RETURN
       END
       END
Line 28: Line 29:
       eta = PI/6. *rho*(dC(T))**3
       eta = PI/6. *rho*(dC(T))**3
       ALJres = (betaAHS(eta)
       ALJres = (betaAHS(eta)
      + +rho*BC(T)/exp(gammaBH(T)*rho**2))*T
    + +rho*BC(T)/exp(gammaBH(T)*Sqrt(rho)))*T
      + +DALJ(T,rho)
    + +DALJ(T,rho)
       RETURN
       RETURN
       END
       END
Line 38: Line 39:
       eta=PI/6. *rho*(dC(T))**3
       eta=PI/6. *rho*(dC(T))**3
       sum=((2.01546797*2+rho*(
       sum=((2.01546797*2+rho*(
      + (-28.17881636)*3+rho*(
    + (-28.17881636)*3+rho*(
      + 28.28313847*4+rho*
    + 28.28313847*4+rho*
      + (-10.42402873)*5)))
    + (-10.42402873)*5)))
      + +((-19.58371655)*2+rho*(
    + +(-19.58371655*2+rho*(
      + +75.62340289*3+rho*(
    + +75.62340289*3+rho*(
      + (-120.70586598)*4+rho*(
    + (-120.70586598)*4+rho*(
      + +93.92740328*5+rho*
    + +93.92740328*5+rho*
      + (-27.37737354)*6))))/dsqrt(T)
    + (-27.37737354)*6))))/dsqrt(T)
      + + ((29.34470520*2+rho*(
    + + ((29.34470520*2+rho*(
      + (-112.35356937)*3+rho*(
    + (-112.35356937)*3+rho*(
      + +170.64908980*4+rho*(
    + +170.64908980*4+rho*(
      + (-123.06669187)*5+rho*
    + (-123.06669187)*5+rho*
      + 34.42288969*6))))+
    + 34.42288969*6))))+
      + ((-13.37031968)*2+rho*(
    + ((-13.37031968)*2+rho*(
      + 65.38059570*3+rho*(
    + 65.38059570*3+rho*(
      + (-115.09233113)*4+rho*(
    + (-115.09233113)*4+rho*(
      + 88.91973082*5+rho*
    + 88.91973082*5+rho*
      + (-25.62099890)*6))))/T)/T)*rho**2
    + (-25.62099890)*6))))/T)/T)*rho**2
         PLJ = ((zHS(eta)
         PLJ = ((zHS(eta)
      +  + BC(T)/exp(gammaBH(T)*rho**2)
    +  + BC(T)/exp(gammaBH(T)*rho**2)
      +  *rho*(1-2*gammaBH(T)*rho**2))*T
    +  *rho*(1-2*gammaBH(T)*rho**2))*T
      +  +sum )*rho
    +  +sum )*rho
         RETURN
         RETURN
         END
         END
  C/* internal energy */
  C/* internal energy */
       DOUBLE PRECISION FUNCTION ULJ( T, rho)
       DOUBLE PRECISION FUNCTION ULJ( T, rho)
Line 71: Line 73:
       eta=PI/6. *rho*d**3
       eta=PI/6. *rho*d**3
       sum= ((2.01546797+rho*(
       sum= ((2.01546797+rho*(
      + (-28.17881636)+rho*(
    + (-28.17881636)+rho*(
      + +28.28313847+rho*
    + +28.28313847+rho*
      + (-10.42402873))))
    + (-10.42402873))))
      + + (-19.58371655*1.5+rho*(
    + + (-19.58371655*1.5+rho*(
      + 75.62340289*1.5+rho*(
    + 75.62340289*1.5+rho*(
      + (-120.70586598)*1.5+rho*(
    + (-120.70586598)*1.5+rho*(
      + 93.92740328*1.5+rho*
    + 93.92740328*1.5+rho*
      + (-27.37737354)*1.5))))/dsqrt(T)
    + (-27.37737354)*1.5))))/dsqrt(T)
      + + ((29.34470520*2+rho*(
    + + ((29.34470520*2+rho*(
      + -112.35356937*2+rho*(
    + -112.35356937*2+rho*(
      +  170.64908980*2+rho*(
    +  170.64908980*2+rho*(
      + -123.06669187*2+rho*
    + -123.06669187*2+rho*
      + 34.42288969*2)))) +
    + 34.42288969*2)))) +
      + (-13.37031968*3+rho*(
    + (-13.37031968*3+rho*(
      +  65.38059570*3+rho*(
    +  65.38059570*3+rho*(
      +  -115.09233113*3+rho*(
    +  -115.09233113*3+rho*(
      + 88.91973082*3+rho*
    + 88.91973082*3+rho*
      + (-25.62099890)*3))))/T)/T) *rho*rho
    + (-25.62099890)*3))))/T)/T) *rho*rho
      ULJ = 3*(zHS(eta)-1)*dBHdT/d
      ULJ = 3*(zHS(eta)-1)*dBHdT/d
      + +rho*dB2BHdT/exp(gammaBH(T)*rho**2) +sum
    + +rho*dB2BHdT/exp(gammaBH(T)*rho**2) +sum
      RETURN
      RETURN
      END
      END
 
 
       DOUBLE PRECISION FUNCTION zHS(eta)
       DOUBLE PRECISION FUNCTION zHS(eta)
       implicit double precision (a-h,o-z)
       implicit double precision (a-h,o-z)
Line 98: Line 102:
       RETURN
       RETURN
       END
       END
       DOUBLE PRECISION FUNCTION betaAHS( eta )
       DOUBLE PRECISION FUNCTION betaAHS( eta )
       implicit double precision (a-h,o-z)
       implicit double precision (a-h,o-z)
       betaAHS = dlog(1-eta)/0.6
       betaAHS = dlog(1-eta)/0.6
      +  + eta*( (4.0/6*eta-33.0/6)*eta+34.0/6 ) /(1.-eta)**2
    +  + eta*( (4.0/6*eta-33.0/6)*eta+34.0/6 ) /(1.-eta)**2
       RETURN
       RETURN
       END
       END
  C /* hBH diameter */
  C /* hBH diameter */
       DOUBLE PRECISION FUNCTION dLJ(T)
       DOUBLE PRECISION FUNCTION dLJ(T)
Line 110: Line 116:
       isT=1/dsqrt(T)
       isT=1/dsqrt(T)
       dLJ = ((( 0.011117524191338 *isT-0.076383859168060)
       dLJ = ((( 0.011117524191338 *isT-0.076383859168060)
      + *isT)*isT+0.000693129033539)/isT+1.080142247540047
    + *isT)*isT+0.000693129033539)/isT+1.080142247540047
      + +0.127841935018828*dlog(isT)
    + +0.127841935018828*dlog(isT)
       RETURN
       RETURN
       END
       END
       DOUBLE PRECISION FUNCTION dC(T)
       DOUBLE PRECISION FUNCTION dC(T)
       implicit double precision (a-h,o-z)
       implicit double precision (a-h,o-z)
       sT=dsqrt(T)
       sT=dsqrt(T)
       dC = -0.063920968*dlog(T)+0.011117524/T
       dC = -0.063920968*dlog(T)+0.011117524/T
      +    -0.076383859/sT+1.080142248+0.000693129*sT
    +    -0.076383859/sT+1.080142248+0.000693129*sT
       RETURN
       RETURN
       END
       END
       DOUBLE PRECISION FUNCTION dCdT( T)
       DOUBLE PRECISION FUNCTION dCdT( T)
       implicit double precision (a-h,o-z)
       implicit double precision (a-h,o-z)
       sT=dsqrt(T)
       sT=dsqrt(T)
       dCdT =  0.063920968*T+0.011117524+(-0.5*0.076383859
       dCdT =  0.063920968*T+0.011117524+(-0.5*0.076383859
      +  -0.5*0.000693129*T)*sT
    +  -0.5*0.000693129*T)*sT
       RETURN
       RETURN
       END
       END
       DOUBLE PRECISION FUNCTION BC( T)
       DOUBLE PRECISION FUNCTION BC( T)
       implicit double precision (a-h,o-z)
       implicit double precision (a-h,o-z)
Line 133: Line 146:
       isT=1/dsqrt(T)
       isT=1/dsqrt(T)
       BC = (((((-0.58544978*isT+0.43102052)*isT
       BC = (((((-0.58544978*isT+0.43102052)*isT
      +  +.87361369)*isT-4.13749995)*isT+2.90616279)*isT
    +  +.87361369)*isT-4.13749995)*isT+2.90616279)*isT
      +  -7.02181962)/T+0.02459877
    +  -7.02181962)/T+0.02459877
       RETURN
       RETURN
       END
       END
       DOUBLE PRECISION FUNCTION BCdT( T)
       DOUBLE PRECISION FUNCTION BCdT( T)
       implicit double precision (a-h,o-z)
       implicit double precision (a-h,o-z)
Line 142: Line 157:
       isT=1/dsqrt(T)
       isT=1/dsqrt(T)
       BCdT = ((((-0.58544978*3.5*isT+0.43102052*3)*isT
       BCdT = ((((-0.58544978*3.5*isT+0.43102052*3)*isT
      +  +0.87361369*2.5)*isT-4.13749995*2)*isT
    +  +0.87361369*2.5)*isT-4.13749995*2)*isT
      +  +2.90616279*1.5)*isT-7.02181962
    +  +2.90616279*1.5)*isT-7.02181962
       RETURN
       RETURN
       END
       END
       DOUBLE PRECISION FUNCTION gammaBH(X)
       DOUBLE PRECISION FUNCTION gammaBH(X)
       implicit double precision (a-h,o-z)
       implicit double precision (a-h,o-z)
Line 151: Line 167:
       RETURN
       RETURN
       END
       END
       DOUBLE PRECISION FUNCTION DALJ(T,rho)
       DOUBLE PRECISION FUNCTION DALJ(T,rho)
       implicit double precision (a-h,o-z)
       implicit double precision (a-h,o-z)
       DALJ = ((+2.01546797+rho*(-28.17881636
       DALJ = ((+2.01546797+rho*(-28.17881636
      + +rho*(+28.28313847+rho*(-10.42402873))))
    + +rho*(+28.28313847+rho*(-10.42402873))))
      + +(-19.58371655+rho*(75.62340289+rho*((-120.70586598)
    + +(-19.58371655+rho*(75.62340289+rho*((-120.70586598)
      + +rho*(93.92740328+rho*(-27.37737354)))))/dsqrt(T)
    + +rho*(93.92740328+rho*(-27.37737354)))))/dsqrt(T)
      + + ( (29.34470520+rho*((-112.35356937)
    + + ( (29.34470520+rho*((-112.35356937)
      + +rho*(+170.64908980+rho*((-123.06669187)
    + +rho*(+170.64908980+rho*((-123.06669187)
      + +rho*34.42288969))))
    + +rho*34.42288969))))
      + +(-13.37031968+rho*(65.38059570+
    + +(-13.37031968+rho*(65.38059570+
      + rho*((-115.09233113)+rho*(88.91973082
    + rho*((-115.09233113)+rho*(88.91973082
      + +rho* (-25.62099890)))))/T)/T) *rho*rho
    + +rho* (-25.62099890)))))/T)/T) *rho*rho
       RETURN
       RETURN
       END
       END
Line 169: Line 187:
==Reference==
==Reference==
*[http://dx.doi.org/10.1016/0378-3812(94)80001-4  Jirí Kolafa, Ivo Nezbeda "The Lennard-Jones fluid: an accurate analytic and theoretically-based equation of state", Fluid Phase Equilibria '''100''' pp. 1-34 (1994)]
*[http://dx.doi.org/10.1016/0378-3812(94)80001-4  Jirí Kolafa, Ivo Nezbeda "The Lennard-Jones fluid: an accurate analytic and theoretically-based equation of state", Fluid Phase Equilibria '''100''' pp. 1-34 (1994)]
{{Source}}
 
{{numeric}}
{{numeric}}
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