atm-irbis

termohim

Apr 5th, 2012
541
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  1. global ko1,ko2,ko3,ko4,dH,dS,da,k1,k2,k3,db,dc,dcc,t,kk,dG,u0,u1,u2,u3,dgt,kp
  2.  
  3. procedure main()
  4. k1:=1e-3
  5. k2:=1e-6
  6. k3:=1e5
  7. write("-- Termohim v 1.0 --")
  8. write("Write your koefficient sequentally...")
  9. write("\n\n")
  10.  
  11. write(" -- Koefficient -- ")
  12. ko1:=read()
  13. ko2:=read()
  14. ko3:=read()
  15. ko4:=read()
  16. write("\n")
  17.  
  18. write(" -- Entalpy -- ")
  19. dH:=delta()
  20. write("delta H = ",dH,"\n")
  21.  
  22. write(" -- Entropy -- ")
  23. dS:=delta()
  24. write("delta S = ",dS,"\n")
  25.  
  26. write(" -- a -- ")
  27. da:=delta()
  28. write("delta a = ",da,"\n")
  29.  
  30. write(" -- b -- ")
  31. db:=delta()*k1
  32. write("delta b = ",db,"\n")
  33.  
  34. write(" -- c -- ")
  35. dc:=delta()*k2
  36. write("delta c = ",dc,"\n")
  37.  
  38. write(" -- c strike -- ")
  39. dcc:=delta()*k3
  40. write("delta c strike = ",dcc,"\n")
  41.  
  42. write(" -- Temperature -- ")
  43. t:=read()
  44. write("\n")
  45.  
  46. write(" -- dH,where T = ",t," --")
  47. kk:=kirhgoff()
  48. write("delta H = ",kk,"\n")
  49.  
  50. write(" -- Gibbs energy --")
  51. dG:=gibbs()
  52. write("delta G = ",dG,"\n")
  53.  
  54. write(" -- Temkin-Shwarcman method -- ")
  55. u0:=read()
  56. u1:=read()
  57. u2:=read()
  58. u3:=read()
  59. dgt:=temkin()
  60. write("delta G = ",dgt,"\n")
  61.  
  62. write("-- Kp -- ")
  63. kp:=balance()
  64. write("Kp = ",kp," \n")
  65.  
  66. delay(100000)
  67. end
  68.  
  69. procedure delta()
  70. w:=read()
  71. x:=read()
  72. y:=read()
  73. z:=read()
  74. return ((ko3*y)+(ko4*z))-((ko1*w)+(ko2*x))
  75. end
  76.  
  77. procedure kirhgoff()
  78. local q1,q2,q3,q4,q5
  79. q1:=dH*1000
  80. q2:=da*(t-298.0)
  81. q3:=(db/2.0)*((t^2)-(298^2))
  82. q4:=(dc/3.0)*((t^3)-(298^3))
  83. q5:=dcc*((1.0/t)-(1.0/298.0))
  84. return (q1+q2+q3+q4-q5)/1000
  85. end
  86.  
  87. procedure gibbs()
  88. return (dH*1000)-(298*dS)
  89. end
  90.  
  91. procedure temkin()
  92. return (dH*1000)-(t*dS)-t*(u0*da+u1*db+u2*dc+u3*dcc)
  93. end
  94.  
  95. procedure balance()
  96. return exp(dgt/(-8.314*t))
  97. end
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