1 | ! Saturated sulfuric acid vapor pressure |
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2 | ! over plane sulfuric acid solution. |
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3 | ! |
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4 | ! Source: Zeleznik |
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5 | ! |
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6 | ! Input: TAIR: Temperature (K) |
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7 | ! WSA: Weight fraction of H2SO4 [0;1] |
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8 | ! Output: H2SO4 vapor pressure |
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9 | ! over sulfuric acid solution (Pa) ) |
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10 | ! |
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11 | ! External functions needed for calculation of activity coefficients |
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12 | !**************************************************************** |
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13 | |
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14 | FUNCTION PSASAS_ZELE(TAIR,WSA) |
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15 | |
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16 | IMPLICIT NONE |
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17 | |
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18 | REAL, INTENT(in) :: TAIR,WSA |
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19 | REAL :: ADOT,BDOT,CDOT |
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20 | REAL :: MMHGPA, PSASAS_ZELE |
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21 | REAL :: pstand,x1,lpar,acidps,act(2) |
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22 | |
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23 | pstand=1.01325D5 !Pa 1 atm pressure |
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24 | |
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25 | ! Mole fraction needed for zeleznik |
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26 | x1=(wsa/98.08D0)/(wsa/98.08D0 + ((1.0-wsa)/18.106D0)) |
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27 | |
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28 | call zeleznik(x1,tair,act) |
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29 | |
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30 | ! Pure acid satur vapor pressure |
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31 | lpar= -11.695D0+LOG(pstand) ! Zeleznik |
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32 | |
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33 | acidps=1.0/360.15D0-1.0/tair+0.38D0/545.0D0 & |
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34 | & *(1.0+LOG(360.15D0/tair)-360.15D0/tair) |
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35 | |
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36 | acidps = 10156.0D0*acidps +lpar |
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37 | acidps = EXP(acidps) !Pa |
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38 | |
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39 | ! Sat.vap.pres over mixture (flat surface) in Pa: |
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40 | psasas_zele=act(2)*acidps |
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41 | |
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42 | |
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43 | |
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44 | RETURN |
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45 | END FUNCTION PSASAS_ZELE |
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46 | |
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47 | !**************************************************************** |
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48 | SUBROUTINE Zeleznik(x,T,act) |
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49 | |
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50 | !+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ |
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51 | ! Water and sulfuric acid activities in liquid |
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52 | ! aqueous solutions. |
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53 | ! Frank J. Zeleznik, Thermodynnamic properties |
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54 | ! of the aqueous sulfuric acid system to 220K-350K, |
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55 | ! mole fraction 0,...,1 |
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56 | ! J. Phys. Chem. Ref. Data, Vol. 20, No. 6,pp.1157, 1991 |
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57 | !+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ |
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58 | |
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59 | IMPLICIT NONE |
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60 | |
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61 | REAL, INTENT(inout) :: x |
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62 | REAL, INTENT(in) :: T |
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63 | REAL, INTENT(out), DIMENSION(2):: act |
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64 | REAL, external :: activitya, activityw |
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65 | |
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66 | if (x .gt. 0.99D0) then |
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67 | x=0.99D0 |
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68 | endif |
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69 | |
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70 | act(2)=activitya(x,T) |
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71 | act(1)=activityw(x,T) |
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72 | |
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73 | END SUBROUTINE Zeleznik |
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74 | |
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75 | !**************************************************************** |
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76 | FUNCTION activitya(xal,T) |
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77 | |
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78 | IMPLICIT NONE |
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79 | |
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80 | REAL, INTENT(in) :: T,xal |
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81 | REAL :: activitya |
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82 | REAL, external :: lnAa |
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83 | |
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84 | activitya = EXP(lnAa(xal,T)-lnAa(0.999999,T)) |
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85 | |
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86 | END FUNCTION activitya |
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87 | |
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88 | !**************************************************************** |
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89 | FUNCTION activityw(xal,T) |
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90 | |
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91 | IMPLICIT NONE |
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92 | |
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93 | REAL, intent(in) :: T,xal |
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94 | REAL :: activityw |
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95 | REAL, external :: lnAw |
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96 | |
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97 | activityw=EXP(lnAw(xal,T)-lnAw(0.000001,T)) |
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98 | |
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99 | END FUNCTION activityw |
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100 | |
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101 | !**************************************************************** |
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102 | FUNCTION lnAa(x1,T) |
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103 | |
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104 | IMPLICIT NONE |
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105 | |
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106 | REAL :: lnAa |
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107 | REAL, INTENT(in) :: T,x1 |
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108 | REAL, external :: m111,m121,m221,m122 |
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109 | REAL, external :: e111,e121,e211,e122,e212,e221 |
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110 | |
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111 | lnAa=-( & |
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112 | & (2*m111(T)+e111(T)*(2*log(x1)+1))*x1 & |
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113 | & +(2*m121(T)+e211(T)*log(1-x1)+e121(T)*(log(x1)+1))*(1-x1) & |
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114 | & -(m111(T)+e111(T)*(log(x1)+1))*x1*x1 & |
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115 | & -(2*m121(T)+e121(T)*(log(x1)+1)+e211(T)*(log(1-x1)+1) & |
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116 | & -(2*m122(T)+e122(T)*log(x1) & |
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117 | & +e212(T)*log(1-x1))*(1-x1))*x1*(1-x1) & |
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118 | & -(m221(T)+e221(T)*(log(1-x1)+1))*(1-x1)**2 & |
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119 | & -x1*(1-x1)*( & |
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120 | & (6*m122(T)+e122(T)*(3*log(x1)+1) & |
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121 | & +e212(T)*(3*log(1-x1)+1) & |
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122 | & )*x1*(1-x1) & |
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123 | & -(2*m122(T)+e122(T)*(log(x1)+1) & |
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124 | & +e212(T)*log(1-x1) & |
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125 | & )*(1-x1)) & |
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126 | & ) |
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127 | |
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128 | END FUNCTION lnAa |
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129 | |
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130 | !**************************************************************** |
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131 | FUNCTION lnAw(x1,T) |
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132 | |
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133 | IMPLICIT NONE |
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134 | |
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135 | REAL, intent(in) :: T,x1 |
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136 | REAL :: lnAw |
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137 | REAL, external :: m111,m121,m221,m122 |
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138 | REAL, external :: e111,e121,e211,e122,e212,e221 |
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139 | |
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140 | lnAw=-( & |
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141 | & (2*m121(T)+e121(T)*log(x1)+e211(T)*(log(1-x1)+1))*x1 & |
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142 | & +(2*m221(T)+e221(T)*(2*log(1-x1)+1))*(1-x1) & |
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143 | & -(m111(T)+e111(T)*(log(x1)+1))*x1*x1 & |
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144 | & -(2*m121(T)+e121(T)*(log(x1)+1) & |
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145 | & +e211(T)*(log(1-x1)+1))*x1*(1-x1) & |
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146 | & -(m221(T)+e221(T)*(log(1-x1)+1))*(1-x1)**2 & |
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147 | & +x1*(2*m122(T)+e122(T)*log(x1)+e212(T)*log(1-x1))*x1*(1-x1) & |
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148 | & +x1*(1-x1)*((2*m122(T)+e122(T)*log(x1) & |
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149 | & +e212(T)*(log(1-x1)+1))*x1 & |
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150 | & -(6*m122(T)+e122(T)*(3*log(x1)+1) & |
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151 | & +e212(T)*(3*log(1-x1)+1))*(1-x1)*x1) & |
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152 | & ) |
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153 | |
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154 | END FUNCTION lnAw |
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155 | !**************************************************************** |
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156 | FUNCTION m111(T) |
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157 | |
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158 | IMPLICIT NONE |
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159 | |
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160 | REAL, INTENT(in) :: T |
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161 | REAL :: m111 |
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162 | |
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163 | m111=-23.524503387D0 + & |
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164 | & 0.0406889449841D0*T - & |
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165 | & 0.151369362907D-4*T**2+2961.44445015D0/T + & |
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166 | & 0.492476973663D0*log(T) |
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167 | |
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168 | END FUNCTION m111 |
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169 | |
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170 | !**************************************************************** |
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171 | FUNCTION m121(T) |
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172 | |
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173 | IMPLICIT NONE |
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174 | REAL, INTENT(in) :: T |
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175 | REAL :: m121 |
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176 | |
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177 | m121=1114.58541077D0-1.1833078936D0*T - & |
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178 | & 0.00209946114412D0*T**2-246749.842271D0/T + & |
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179 | & 34.1234558134D0*log(T) |
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180 | |
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181 | END FUNCTION m121 |
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182 | |
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183 | !**************************************************************** |
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184 | FUNCTION m221(T) |
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185 | |
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186 | IMPLICIT NONE |
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187 | |
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188 | REAL, INTENT(in) :: T |
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189 | REAL :: m221 |
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190 | |
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191 | m221=-80.1488100747D0-0.0116246143257D0*T & |
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192 | & +0.606767928954D-5*T**2+3092.72150882D0/T & |
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193 | & +12.7601667471D0*log(T) |
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194 | |
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195 | END FUNCTION m221 |
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196 | |
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197 | !**************************************************************** |
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198 | FUNCTION m122(T) |
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199 | |
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200 | IMPLICIT NONE |
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201 | |
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202 | REAL, INTENT(in) :: T |
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203 | REAL :: m122 |
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204 | |
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205 | m122=888.711613784D0-2.50531359687D0*T + & |
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206 | & 0.000605638824061D0*T**2-196985.296431D0/T + & |
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207 | & 74.550064338D0*log(T) |
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208 | |
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209 | END FUNCTION m122 |
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210 | |
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211 | !**************************************************************** |
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212 | FUNCTION e111(T) |
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213 | |
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214 | IMPLICIT NONE |
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215 | |
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216 | REAL, INTENT(in) :: T |
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217 | REAL :: e111 |
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218 | |
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219 | e111=2887.31663295D0-3.32602457749D0*T & |
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220 | & -0.2820472833D-2*T**2-528216.112353D0/T & |
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221 | & +0.68699743564D0*log(T) |
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222 | |
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223 | END FUNCTION e111 |
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224 | |
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225 | !**************************************************************** |
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226 | FUNCTION e121(T) |
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227 | |
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228 | IMPLICIT NONE |
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229 | |
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230 | REAL, INTENT(in) :: T |
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231 | REAL :: e121 |
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232 | |
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233 | e121=-370.944593249D0-0.690310834523D0*T & |
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234 | & +0.56345508422D-3*T**2-3822.52997064D0/T & |
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235 | & +94.2682037574D0*log(T) |
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236 | |
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237 | END FUNCTION e121 |
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238 | |
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239 | !**************************************************************** |
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240 | FUNCTION e211(T) |
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241 | |
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242 | IMPLICIT NONE |
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243 | |
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244 | REAL, INTENT(in) :: T |
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245 | REAL :: e211 |
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246 | |
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247 | e211=38.3025318809D0-0.0295997878789D0*T & |
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248 | & +0.120999746782D-4*T**2-3246.97498999D0/T & |
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249 | & -3.83566039532D0*log(T) |
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250 | |
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251 | END FUNCTION e211 |
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252 | |
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253 | !**************************************************************** |
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254 | FUNCTION e221(T) |
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255 | |
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256 | IMPLICIT NONE |
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257 | |
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258 | REAL, INTENT(in) :: T |
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259 | REAL :: e221 |
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260 | |
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261 | e221=2324.76399402D0-0.141626921317D0*T & |
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262 | & -0.00626760562881D0*T**2-450590.687961D0/T & |
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263 | & -61.2339472744D0*log(T) |
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264 | |
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265 | END FUNCTION e221 |
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266 | |
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267 | !**************************************************************** |
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268 | FUNCTION e122(T) |
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269 | |
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270 | IMPLICIT NONE |
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271 | |
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272 | REAL, INTENT(in) :: T |
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273 | REAL :: e122 |
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274 | |
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275 | e122=-1633.85547832D0-3.35344369968D0*T & |
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276 | & +0.00710978119903D0*T**2+198200.003569D0/T & |
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277 | & +246.693619189D0*log(T) |
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278 | |
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279 | END FUNCTION e122 |
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280 | |
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281 | !**************************************************************** |
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282 | FUNCTION e212(T) |
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283 | |
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284 | IMPLICIT NONE |
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285 | |
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286 | REAL :: e212 |
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287 | REAL, INTENT(in) :: T |
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288 | |
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289 | e212=1273.75159848D0+1.03333898148D0*T & |
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290 | & +0.00341400487633D0*T**2+195290.667051D0/T & |
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291 | & -431.737442782D0*log(T) |
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292 | |
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293 | END FUNCTION e212 |
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