!= Module ChemData ! ! Authors:: SUGIYAMA Ko-ichiro ! Version:: $Id: chemdata.f90,v 1.2 2011-05-04 08:12:08 sugiyama Exp $ ! Tag Name:: $Name: arare5-20111010 $ ! Copyright:: Copyright (C) GFD Dennou Club, 2006. All rights reserved. ! License:: See COPYRIGHT[link:../../COPYRIGHT] ! !== Overview ! !諸々の化学種の物性データを保管するモジュール ! ! * 命名則 ! "化学種名-相" ! !全ての物質において与える必要がある物性値 ! * 相 ('Gas' => 気相, 'Liq' => 液相, 'Sol' => 固相) ! * 分子量 ! * 分子を構成する元素とその個数 ! !気相に対して必ず与える必要のある物性値 ! * 基準状態のエントロピー ! * 基準状態のエンタルピー ! * 比熱の温度依存性 ! !液相・固相に対して必ず与える必要のある物性値 ! * 飽和蒸気圧の温度依存性 ! * Antoine の式の係数 ! !== Error Handling ! !== Known Bugs ! !== Note ! ! * 原子番号は 20 までしか定義していない. ! * 分子はよく出てくるものしか定義していない. ! * 分子は主要元素 7 つから成るものとする. (H, He, C, N, O, S) ! !== References ! ! * 元素の質量は化学便覧改訂 4 版(丸善)より ! !== Future Plans ! module ChemData ! !諸々の化学種の物性データを保管するモジュール ! ! * 命名則 ! "化学種名-相" ! !全ての物質において与える必要がある物性値 ! * 相 ('Gas' => 気相, 'Liq' => 液相, 'Sol' => 固相) ! * 分子量 ! * 分子を構成する元素とその個数 ! !気相に対して必ず与える必要のある物性値 ! * 基準状態のエントロピー ! * 基準状態のエンタルピー ! * 比熱の温度依存性 ! !液相・固相に対して必ず与える必要のある物性値 ! * 飽和蒸気圧の温度依存性 ! * Antoine の式の係数 ! save !変数一覧 real(8), parameter :: TempRef = 298.15d0 !標準温度 [K] real(8), parameter :: Temp0C = 273.15d0 !0 度での温度 [K] real(8), parameter :: PressRef = 1.0d5 !標準圧力 [Pa] real(8), parameter :: GasRUniv = 8.314d0 !普遍気体定数 integer, parameter :: ChemData_AtmNum = 6 !元素の数 integer, parameter :: ChemData_SpcNum = 12 !化学種の数 integer, parameter :: ChemData_DataNum = 16 !データ数 character(2) :: ChemData_AtmSymbol(ChemData_AtmNum) !原子記号 real(8) :: ChemData_AtmWt(ChemData_AtmNum) !原子量 [kg/mol] character(20) :: ChemData_SpcSymbol(ChemData_SpcNum) !分子記号 character(3) :: ChemData_Phase(ChemData_SpcNum) !相 real(8) :: ChemData_MolWt(ChemData_SpcNum) !分子量 [kg/mol] real(8) :: ChemData_GasR(ChemData_SpcNum) !気体定数[J/K kg] integer :: ChemData_SpcFormula(ChemData_SpcNum,ChemData_AtmNum) !分子を構成する元素の個数 real(8) :: ChemData_Entropy(ChemData_SpcNum) !基準エントロピー[J/K mol] real(8) :: ChemData_Enthalpy(ChemData_SpcNum) !基準エンタルピー[J/K mol] real(8) :: ChemData_CpPerMol(ChemData_SpcNum, ChemData_DataNum) !比熱(モル当量) [J/K mol] real(8) :: ChemData_Cp(ChemData_SpcNum, ChemData_DataNum) !比熱(単位質量) [J/K kg] real(8) :: ChemData_Cp_Temp(ChemData_SpcNum, ChemData_DataNum) !比熱データに対応する温度[K] real(8) :: ChemData_CpPerMolRef(ChemData_SpcNum) !標準状態の比熱(モル当量) [J/K mol] real(8) :: ChemData_CpRef(ChemData_SpcNum) !標準状態の比熱(単位質量) [J/K kg] real(8) :: ChemData_CvPerMolRef(ChemData_SpcNum) !標準状態の比熱(モル当量) [J/K mol] real(8) :: ChemData_CvRef(ChemData_SpcNum) !標準状態の比熱(単位質量) [J/K kg] real(8) :: ChemData_SVapPress(ChemData_SpcNum, ChemData_DataNum) ! 飽和蒸気圧 [Pa] real(8) :: ChemData_SVapPress_Temp(ChemData_SpcNum, ChemData_DataNum) !飽和蒸気圧データに対応する温度 [K] real(8) :: ChemData_SVapPress_AntoineA(ChemData_SpcNum) !Antoine 式の A 係数 real(8) :: ChemData_SVapPress_AntoineB(ChemData_SpcNum) !Antoine 式の B 係数 real(8) :: ChemData_SVapPress_AntoineC(ChemData_SpcNum) !Antoine 式の C 係数 real(8) :: ChemData_SVapPress_AntoineUnit(ChemData_SpcNum) !Antoine 式の単位変換用の係数 real(8) :: ChemData_SVapPress_AMPA(ChemData_SpcNum) !Antoine 式の A 係数 real(8) :: ChemData_SVapPress_AMPB(ChemData_SpcNum) !Antoine 式の B 係数 real(8) :: ChemData_SVapPress_AMPC(ChemData_SpcNum) !Antoine 式の C 係数 real(8) :: ChemData_SVapPress_AMPD(ChemData_SpcNum) !Antoine 式の C 係数 real(8) :: ChemData_SVapPress_AMPE(ChemData_SpcNum) !Antoine 式の単位変換用の係数 contains subroutine ChemData_Init ! ! 物質の名前に対して番号付けを行い, その番号に対して ! 諸々の物性値を割り当てる ! !暗黙の型宣言禁止 implicit none !内部変数 integer :: SNum, ANum1, ANum2, ANum3, RNum character(2) :: AtmSymbol character(20) :: SpcSymbol !------------------------------------------------------------- ! 元素, 分子名を配列に格納. !------------------------------------------------------------- !原子記号 ChemData_AtmSymbol = (/ & & "H ", & ! #1 & "He", & ! #2 & "C ", & ! #3 & "N ", & ! #4 & "O ", & ! #5 & "S " & ! #6 & /) !原子量 (kg/mol). ChemData_AtmWt = (/ & & 1.00794d-3, & ! #1 & 4.002602d-3, & ! #2 & 12.0107d-3, & ! #3 & 14.00674d-3, & ! #4 & 15.9994d-3, & ! #5 & 32.066d-3 & ! #6 /) !分子 ChemData_SpcSymbol = (/ & & "N2-g ", & !#01 & "H2-g ", & !#02 & "He-g ", & !#03 & "He-g ", & !#04 & "H2O-g ", & !#05 & "H2O-l ", & !#06 & "H2O-s ", & !#07 & "NH3-g ", & !#08 & "NH3-s ", & !#09 & "H2S-g ", & !#10 & "NH4SH-s", & !#11 & "CO2-g " & !#12 & /) !------------------------------------------------------------- ! それぞれの元素, 分子に対応する物性値を格納 !------------------------------------------------------------- !初期化 ChemData_MolWt = 0.0d0 ChemData_GasR = 0.0d0 ChemData_Entropy = 0.0d0 ChemData_Enthalpy = 0.0d0 ChemData_SpcFormula = 0.0d0 ChemData_CpPerMol = 0.0d0 ChemData_Cp = 0.0d0 ChemData_Cp_Temp = 0.0d0 ChemData_CpPerMolRef = 0.0d0 ChemData_CpRef = 0.0d0 ChemData_CvPerMolRef = 0.0d0 ChemData_CvRef = 0.0d0 ChemData_SVapPress = 0.0d0 ChemData_SVapPress_Temp = 0.0d0 ChemData_SVapPress_AntoineA = 0.0d0 ChemData_SVapPress_AntoineB = 0.0d0 ChemData_SVapPress_AntoineC = 0.0d0 ChemData_SVapPress_AntoineUnit = 0.0d0 ChemData_SVapPress_AMPA = 0.0d0 ChemData_SVapPress_AMPB = 0.0d0 ChemData_SVapPress_AMPC = 0.0d0 ChemData_SVapPress_AMPD = 0.0d0 ChemData_SVapPress_AMPE = 0.0d0 SNum = 0 RNum = 0 ANum1 = 0 ANum2 = 0 ANum3 = 0 !!============================================================= !! N2-g に関する物性 !!============================================================= SpcSymbol = 'N2-g' SNum = ChemData_SearchSpc( SpcSymbol ) AtmSymbol = 'N' ANum1 = ChemData_SearchAtm( AtmSymbol ) !相 ChemData_Phase(SNum) = 'Gas' !基準状態でのエントロピー ChemData_Entropy(SNum) = 191.609d0 !基準状態でのエンタルピー ChemData_Enthalpy(SNum) = 0.0d0 !分子を構成する元素 ChemData_SpcFormula(SNum,ANum1) = 2.0d0 !分子量 [kg/mol] ChemData_MolWt(SNum) = & & dot_product(ChemData_AtmWt, ChemData_SpcFormula(SNum,:)) !気体定数 ChemData_GasR(SNum) = GasRUniv / ChemData_MolWt(SNum) !単位モル当たりの定圧比熱 [J/K mol]. 温度依存性を考慮 ChemData_CpPerMol(SNum,1:9) = (/ & & 29.104d0, 29.107d0, 29.111d0, 29.124d0, 29.125d0, & & 29.165d0, 29.249d0, 29.387d0, 29.58d0 /) !単位質量当たりの定圧比熱 [J/K kg]. 温度依存性を考慮 ChemData_Cp(SNum,:) = & & ChemData_CpPerMol(SNum,:) / ChemData_MolWt(SNum) !定圧比熱の温度依存性 ChemData_Cp_temp(SNum,1:9) = (/ & & 100.0d0, 200.0d0, 250.0d0, 298.15d0, 300.0d0, & & 350.0d0, 400.0d0, 450.0d0, 500.0d0 /) !基準状態の配列要素の番号を求める RNum = ChemData_SearchRef(ChemData_Cp_temp(SNum,:)) !基準状態での単位モル当たりの定圧比熱 [J/K mol]. ChemData_CpPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) !基準状態での単位質量当たりの定圧比熱 [J/K kg]. ChemData_CpRef(SNum) = ChemData_Cp(SNum, RNum) !基準状態での単位モル当たりの定積比熱 [J/K mol]. ChemData_CvPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) - GasRUniv !基準状態での単位質量当たりの定積比熱 [J/K kg]. ChemData_CvRef(SNum) = & & ChemData_CvPerMolRef(SNum) / ChemData_MolWt(SNum) !!============================================================= !! H2-g に関する物性 !!============================================================= SpcSymbol = 'H2-g' SNum = ChemData_SearchSpc( SpcSymbol) AtmSymbol = 'H' ANum1 = ChemData_SearchAtm( AtmSymbol) !相 ChemData_Phase(SNum) = 'Gas' !基準状態でのエントロピー ChemData_Entropy(SNum) = 130.68d0 !基準状態でのエンタルピー ChemData_Enthalpy(SNum) = 0.0d0 !分子を構成する元素 ChemData_SpcFormula(SNum,ANum1) = 2.0d0 !分子量 [kg/mol] ChemData_MolWt(SNum) = & & dot_product(ChemData_AtmWt, ChemData_SpcFormula(SNum,:)) !気体定数 ChemData_GasR(SNum) = GasRUniv / ChemData_MolWt(SNum) !単位モル当たりの定圧比熱 [J/K mol]. 温度依存性を考慮 ChemData_CpPerMol(SNum,1:12) = (/ & & 20.65d0, 21.15d0, 22.46d0, 23.85d0, 25.18d0, & & 26.32d0, 27.17d0, 27.61d0, 28.03d0, 28.34d0, & & 28.57d0, 28.59d0 /) !単位質量当たりの定圧比熱 [J/K kg]. 温度依存性を考慮 ChemData_Cp(SNum,:) = & & ChemData_CpPerMol(SNum,:) / ChemData_MolWt(SNum) !定圧比熱の温度依存性 ChemData_Cp_temp(SNum,1:12) = (/ & & 50.0d0, 75.0d0, 100.0d0, 125.0d0, 150.0d0, & & 175.0d0, 200.0d0, 225.0d0, 250.0d0, 275.0d0, & & 298.15d0, 300.0d0 /) !基準状態の配列要素の番号を求める RNum = ChemData_SearchRef(ChemData_Cp_temp(SNum,:)) !基準状態での単位モル当たりの定圧比熱 [J/K mol]. ChemData_CpPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) !基準状態での単位質量当たりの定圧比熱 [J/K kg]. ChemData_CpRef(SNum) = ChemData_Cp(SNum, RNum) !基準状態での単位モル当たりの定積比熱 [J/K mol]. ChemData_CvPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) - GasRUniv !基準状態での単位質量当たりの定積比熱 [J/K kg]. ChemData_CvRef(SNum) = & & ChemData_CvPerMolRef(SNum) / ChemData_MolWt(SNum) !!============================================================= !! CO2-g に関する物性 !!============================================================= SpcSymbol = 'CO2-g' SNum = ChemData_SearchSpc( SpcSymbol) AtmSymbol = 'C' ANum1 = ChemData_SearchAtm( AtmSymbol) AtmSymbol = 'O' ANum2 = ChemData_SearchAtm( AtmSymbol) !相 ChemData_Phase(SNum) = 'Gas' !基準状態でのエントロピー ChemData_Entropy(SNum) = 0.0d0 !要チェック !基準状態でのエンタルピー ChemData_Enthalpy(SNum) = 0.0d0 !分子を構成する元素 ChemData_SpcFormula(SNum,ANum1) = 1.0d0 ChemData_SpcFormula(SNum,ANum2) = 2.0d0 !分子量 [kg/mol] ChemData_MolWt(SNum) = & & dot_product(ChemData_AtmWt, ChemData_SpcFormula(SNum,:)) !気体定数 ChemData_GasR(SNum) = GasRUniv / ChemData_MolWt(SNum) !単位モル当たりの定圧比熱 [J/K mol]. 温度依存性を考慮 ChemData_CpPerMol(SNum,1:5) = (/ & & 34.46d0, 32.3d0, 37.53d0, 41.44d0, 44.68d0 /) !単位質量当たりの定圧比熱 [J/K kg]. 温度依存性を考慮 ChemData_Cp(SNum,:) = & & ChemData_CpPerMol(SNum,:) / ChemData_MolWt(SNum) !定圧比熱の温度依存性 ChemData_Cp_temp(SNum,1:5) = (/ & & 200.0d0, 298.15d0, 300.0d0, 400.0d0, 500.0d0 /) !基準状態の配列要素の番号を求める RNum = ChemData_SearchRef(ChemData_Cp_temp(SNum,:)) !基準状態での単位モル当たりの定圧比熱 [J/K mol]. ChemData_CpPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) !基準状態での単位質量当たりの定圧比熱 [J/K kg]. ChemData_CpRef(SNum) = ChemData_Cp(SNum, RNum) !基準状態での単位モル当たりの定積比熱 [J/K mol]. ChemData_CvPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) - GasRUniv !基準状態での単位質量当たりの定積比熱 [J/K kg]. ChemData_CvRef(SNum) = & & ChemData_CvPerMolRef(SNum) / ChemData_MolWt(SNum) ! !Antoine の式の係数 (化学工学会, 1999) ! !2008/06/09 山下 達也 追加 ! ! これは CO2-g のデータではない. CO2-s のデータ! ! ChemData_SvapPress_AntoineA(SNum) = 27.4d0 ! ChemData_SvapPress_AntoineB(SNum) = 3103d0 ! ChemData_SvapPress_AntoineC(SNum) = -0.16d0 !!============================================================= !! He-g に関する物性 !!============================================================= SpcSymbol = 'He-g' SNum = ChemData_SearchSpc( SpcSymbol) AtmSymbol = 'He' ANum1 = ChemData_SearchAtm( AtmSymbol) !相 ChemData_Phase(SNum) = 'Gas' !基準状態でのエントロピー ChemData_Entropy(SNum) = 0.0d0 !基準状態でのエンタルピー ChemData_Enthalpy(SNum) = 0.0d0 !分子を構成する元素 ChemData_SpcFormula(SNum,ANum1) = 1.0d0 !分子量 [kg/mol] ChemData_MolWt(SNum) = & & dot_product(ChemData_AtmWt, ChemData_SpcFormula(SNum,:)) !気体定数 ChemData_GasR(SNum) = GasRUniv / ChemData_MolWt(SNum) !単位モル当たりの定圧比熱 [J/K mol]. 温度依存性を考慮 ChemData_CpPerMol(SNum,:) = 20.786d0 !単位質量当たりの定圧比熱 [J/K kg]. 温度依存性を考慮 ChemData_Cp(SNum,:) = & & ChemData_CpPerMol(SNum,:) / ChemData_MolWt(SNum) !定圧比熱の温度依存性 ChemData_Cp_temp(SNum,1:12) = (/ & & 50.0d0, 75.0d0, 100.0d0, 125.0d0, 150.0d0, & & 175.0d0, 200.0d0, 225.0d0, 250.0d0, 275.0d0, & & 298.15d0, 300.0d0 /) !基準状態の配列要素の番号を求める RNum = ChemData_SearchRef(ChemData_Cp_temp(SNum,:)) !基準状態での単位モル当たりの定圧比熱 [J/K mol]. ChemData_CpPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) !基準状態での単位質量当たりの定圧比熱 [J/K kg]. ChemData_CpRef(SNum) = ChemData_Cp(SNum, RNum) !基準状態での単位モル当たりの定積比熱 [J/K mol]. ChemData_CvPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) - GasRUniv !基準状態での単位質量当たりの定積比熱 [J/K kg]. ChemData_CvRef(SNum) = & & ChemData_CvPerMolRef(SNum) / ChemData_MolWt(SNum) !!============================================================= !! H2O-g に関する物性 !!============================================================= SpcSymbol = 'H2O-g' SNum = ChemData_SearchSpc( SpcSymbol) AtmSymbol = 'H' ANum1 = ChemData_SearchAtm( AtmSymbol) AtmSymbol = 'O' ANum2 = ChemData_SearchAtm( AtmSymbol) !相 ChemData_Phase(SNum) = 'Gas' !基準状態でのエントロピー ChemData_Entropy(SNum) = 188.834d0 !基準状態でのエンタルピー ChemData_Enthalpy(SNum) = -2241826.0d0 !分子を構成する元素 ChemData_SpcFormula(SNum,ANum1) = 2.0d0 ChemData_SpcFormula(SNum,ANum2) = 1.0d0 !分子量 [kg/mol] ChemData_MolWt(SNum) = & & dot_product(ChemData_AtmWt, ChemData_SpcFormula(SNum,:)) !気体定数 ChemData_GasR(SNum) = GasRUniv / ChemData_MolWt(SNum) !単位モル当たりの定圧比熱 [J/K mol]. 温度依存性を考慮 ChemData_CpPerMol(SNum,1:11) = (/ & & 33.299d0, 33.349d0, 33.590d0, 33.596d0, 34.262d0, & & 35.266d0, 36.325d0, 37.495d0, 38.721d0, 39.987d0, 41.268d0 /) !単位質量当たりの定圧比熱 [J/K kg]. 温度依存性を考慮 ChemData_Cp(SNum,:) = & & ChemData_CpPerMol(SNum,:) / ChemData_MolWt(SNum) !定圧比熱データに対応する温度 ChemData_Cp_temp(SNum,1:11) = (/ & & 100.0d0, 200.0d0, 298.15d0, 300.0d0, 400.0d0, & & 500.0d0, 600.0d0, 700.0d0, 800.0d0, 900.0d0, 1000.0d0 /) !基準状態での定圧比熱 RNum = ChemData_SearchRef(ChemData_Cp_temp(SNum,:)) !単位モル当たりの定圧比熱 [J/K mol]. ChemData_CpPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) !単位質量当たりの定圧比熱 [J/K kg]. ChemData_CpRef(SNum) = ChemData_Cp(SNum, RNum) !単位モル当たりの定積比熱 [J/K mol]. ChemData_CvPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) - GasRUniv !単位質量当たりの定積比熱 [J/K kg]. ChemData_CvRef(SNum) = & & ChemData_CvPerMolRef(SNum) / ChemData_MolWt(SNum) !!============================================================= !! H2O-l に関する物性 !!============================================================= SpcSymbol = 'H2O-l' SNum = ChemData_SearchSpc( SpcSymbol) AtmSymbol = 'H' ANum1 = ChemData_SearchAtm( AtmSymbol) AtmSymbol = 'O' ANum2 = ChemData_SearchAtm( AtmSymbol) !相 ChemData_Phase(SNum) = 'Liq' !基準状態でのエントロピー ChemData_Entropy(SNum) = 188.834d0 !基準状態でのエンタルピー ChemData_Enthalpy(SNum) = -2241826.0d0 !分子を構成する元素 ChemData_SpcFormula(SNum,ANum1) = 2.0d0 ChemData_SpcFormula(SNum,ANum2) = 1.0d0 !分子量 [kg/mol] ChemData_MolWt(SNum) = & & dot_product(ChemData_AtmWt, ChemData_SpcFormula(SNum,:)) !気体定数 ChemData_GasR(SNum) = GasRUniv / ChemData_MolWt(SNum) !単位モル当たりの定圧比熱 [J/K mol]. 温度依存性を考慮 ChemData_CpPerMol(SNum,1:11) = (/ & & 33.299d0, 33.349d0, 33.590d0, 33.596d0, 34.262d0, & & 35.266d0, 36.325d0, 37.495d0, 38.721d0, 39.987d0, 41.268d0 /) !単位質量当たりの定圧比熱 [J/K kg]. 温度依存性を考慮 ChemData_Cp(SNum,:) = & & ChemData_CpPerMol(SNum,:) / ChemData_MolWt(SNum) !定圧比熱データに対応する温度 ChemData_Cp_temp(SNum,1:11) = (/ & & 100.0d0, 200.0d0, 298.15d0, 300.0d0, 400.0d0, & & 500.0d0, 600.0d0, 700.0d0, 800.0d0, 900.0d0, 1000.0d0 /) !基準状態での定圧比熱 RNum = ChemData_SearchRef(ChemData_Cp_temp(SNum,:)) !単位モル当たりの定圧比熱 [J/K mol]. ChemData_CpPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) !単位質量当たりの定圧比熱 [J/K kg]. ChemData_CpRef(SNum) = ChemData_Cp(SNum, RNum) !単位モル当たりの定積比熱 [J/K mol]. ChemData_CvPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) - GasRUniv !単位質量当たりの定積比熱 [J/K kg]. ChemData_CvRef(SNum) = & & ChemData_CvPerMolRef(SNum) / ChemData_MolWt(SNum) !飽和蒸気圧 [Pa] ChemData_SvapPress(SNum,1:16) = (/ & & 610.749769736842d0, 1227.63236842105d0, 2337.94105263158d0, & & 4243.25101973684d0, 7376.72664473684d0, 12338.9851973684d0, & & 19923.6947368421d0, 31166.7700657895d0, 47364.1046052632d0, & & 70110.2338815789d0, 101325d0, 143268.217105263d0, & & 198530.338815789d0, 270111.118421053d0, 361356.947368421d0, & & 475974.1875d0 /) !飽和蒸気圧のデータに対応する温度 ChemData_SvapPress_Temp(SNum,1:16) = (/ & & 273.15d0, 283.15d0, 293.15d0, 303.15d0, 313.15d0, & & 323.15d0, 333.15d0, 343.15d0, 353.15d0, 363.15d0, & & 373.15d0, 383.15d0, 393.15d0, 403.15d0, 413.15d0, & & 423.15d0 /) !Antoine の式の係数 ChemData_SvapPress_AntoineA(SNum) = 7.9186968d0 ChemData_SvapPress_AntoineB(SNum) = 1636.909d0 ChemData_SvapPress_AntoineC(SNum) = 224.92d0 ChemData_SvapPress_AntoineUnit(SNum) = dlog(133.322d0) !AMP 式の係数 ChemData_SvapPress_AMPA(SNum) = -2313.0338d0 ChemData_SvapPress_AMPB(SNum) = -164.03307d0 ChemData_SvapPress_AMPC(SNum) = 38.053682d0 ChemData_SvapPress_AMPD(SNum) = -0.13844344d0 ChemData_SvapPress_AMPE(SNum) = 7.4465367d-5 !!============================================================= !! H2O-s に関する物性 !!============================================================= SpcSymbol = 'H2O-s' SNum = ChemData_SearchSpc( SpcSymbol) AtmSymbol = 'H' ANum1 = ChemData_SearchAtm( AtmSymbol) AtmSymbol = 'O' ANum2 = ChemData_SearchAtm( AtmSymbol) !相 ChemData_Phase(SNum) = 'Sol' !基準状態でのエントロピー ChemData_Entropy(SNum) = 188.834d0 !基準状態でのエンタルピー ChemData_Enthalpy(SNum) = -2241826.0d0 !分子を構成する元素 ChemData_SpcFormula(SNum,ANum1) = 2.0d0 ChemData_SpcFormula(SNum,ANum2) = 1.0d0 !分子量 [kg/mol] ChemData_MolWt(SNum) = & & dot_product(ChemData_AtmWt, ChemData_SpcFormula(SNum,:)) !気体定数 ChemData_GasR(SNum) = GasRUniv / ChemData_MolWt(SNum) !単位モル当たりの定圧比熱 [J/K mol]. 温度依存性を考慮 ChemData_CpPerMol(SNum,1:11) = (/ & & 33.299d0, 33.349d0, 33.590d0, 33.596d0, 34.262d0, & & 35.266d0, 36.325d0, 37.495d0, 38.721d0, 39.987d0, 41.268d0 /) !単位質量当たりの定圧比熱 [J/K kg]. 温度依存性を考慮 ChemData_Cp(SNum,:) = & & ChemData_CpPerMol(SNum,:) / ChemData_MolWt(SNum) !定圧比熱データに対応する温度 ChemData_Cp_temp(SNum,1:11) = (/ & & 100.0d0, 200.0d0, 298.15d0, 300.0d0, 400.0d0, & & 500.0d0, 600.0d0, 700.0d0, 800.0d0, 900.0d0, 1000.0d0 /) !基準状態での定圧比熱 RNum = ChemData_SearchRef(ChemData_Cp_temp(SNum,:)) !単位モル当たりの定圧比熱 [J/K mol]. ChemData_CpPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) !単位質量当たりの定圧比熱 [J/K kg]. ChemData_CpRef(SNum) = ChemData_Cp(SNum, RNum) !単位モル当たりの定積比熱 [J/K mol]. ChemData_CvPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) - GasRUniv !単位質量当たりの定積比熱 [J/K kg]. ChemData_CvRef(SNum) = & & ChemData_CvPerMolRef(SNum) / ChemData_MolWt(SNum) !飽和蒸気圧 [Pa] ChemData_SvapPress(SNum,1:15) = (/ & & 181.451743421053d0, 198.650328947368d0, 217.582105263158d0, & & 237.980427631579d0, 259.978618421053d0, 284.109967105263d0, & & 310.107828947368d0, 338.23884868421d0, 368.636348684211d0, & & 401.700296052632d0, 437.297368421053d0, 475.694210526316d0, & & 517.290789473684d0, 562.220427631579d0, 610.483125d0 /) !飽和蒸気圧のデータに対応する温度 ChemData_SvapPress_Temp(SNum,1:15) = (/ & & 259.15d0, 260.15d0, 261.15d0, 262.15d0, 263.15d0, & & 264.15d0, 265.15d0, 266.15d0, 267.15d0, 268.15d0, & & 269.15d0, 270.15d0, 271.15d0, 272.15d0, 273.15d0 /) !Antoine の式の係数 ChemData_SvapPress_AntoineA(SNum) = 8.184254d0 ChemData_SvapPress_AntoineB(SNum) = 1791.3d0 ChemData_SvapPress_AntoineC(SNum) = 238.1d0 ChemData_SvapPress_AntoineUnit(SNum) = dlog(133.322d0) !AMP 式の係数 ChemData_SvapPress_AMPA(SNum) = -5631.1206d0 ChemData_SvapPress_AMPB(SNum) = -8.363602d0 ChemData_SvapPress_AMPC(SNum) = 8.2312d0 ChemData_SvapPress_AMPD(SNum) = -0.03861449d0 ChemData_SvapPress_AMPE(SNum) = 2.77494d-5 !!============================================================= !! NH3-g に関する物性 !!============================================================= SpcSymbol = 'NH3-g' SNum = ChemData_SearchSpc( SpcSymbol) AtmSymbol = 'H' ANum1 = ChemData_SearchAtm( AtmSymbol) AtmSymbol = 'N' ANum2 = ChemData_SearchAtm( AtmSymbol) !相 ChemData_Phase(SNum) = 'Gas' !基準状態でのエントロピー ChemData_Entropy(SNum) = 192.774d0 !基準状態でのエンタルピー ChemData_Enthalpy(SNum) = -45898.0d0 !分子を構成する元素 ChemData_SpcFormula(SNum,ANum1) = 3.0d0 ChemData_SpcFormula(SNum,ANum2) = 1.0d0 !分子量 [kg/mol] ChemData_MolWt(SNum) = & & dot_product(ChemData_AtmWt, ChemData_SpcFormula(SNum,:)) !気体定数 ChemData_GasR(SNum) = GasRUniv / ChemData_MolWt(SNum) !単位モル当たりの定圧比熱 [J/K mol]. 温度依存性を考慮 ChemData_CpPerMol(SNum,1:11) = (/ & & 33.284d0, 33.757d0, 35.652d0, 35.701d0, 38.716d0, & & 42.048d0, 45.293d0, 48.354d0, 51.235d0, 53.948d0, 56.491d0 /) !単位質量当たりの定圧比熱 [J/K kg]. 温度依存性を考慮 ChemData_Cp(SNum,:) = & & ChemData_CpPerMol(SNum,:) / ChemData_MolWt(SNum) !定圧比熱データに対応する温度 ChemData_Cp_temp(SNum,1:11) = (/ & & 100.0d0, 200.0d0, 298.15d0, 300.0d0, 400.0d0, & & 500.0d0, 600.0d0, 700.0d0, 800.0d0, 900.0d0, 1000.0d0 /) !基準状態での定圧比熱 RNum = ChemData_SearchRef(ChemData_Cp_temp(SNum,:)) !単位モル当たりの定圧比熱 [J/K mol]. ChemData_CpPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) !単位質量当たりの定圧比熱 [J/K kg]. ChemData_CpRef(SNum) = ChemData_Cp(SNum, RNum) !単位モル当たりの定積比熱 [J/K mol]. ChemData_CvPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) - GasRUniv !単位質量当たりの定積比熱 [J/K kg]. ChemData_CvRef(SNum) = & & ChemData_CvPerMolRef(SNum) / ChemData_MolWt(SNum) !!============================================================= !! NH3-s に関する物性 !!============================================================= SpcSymbol = 'NH3-s' SNum = ChemData_SearchSpc( SpcSymbol) AtmSymbol = 'H' ANum1 = ChemData_SearchAtm( AtmSymbol) AtmSymbol = 'N' ANum2 = ChemData_SearchAtm( AtmSymbol) !相 ChemData_Phase(SNum) = 'Sol' !基準状態でのエントロピー ChemData_Entropy(SNum) = 192.774d0 !基準状態でのエンタルピー ChemData_Enthalpy(SNum) = -45898.0d0 !分子を構成する元素 ChemData_SpcFormula(SNum,ANum1) = 3.0d0 ChemData_SpcFormula(SNum,ANum2) = 1.0d0 !分子量 [kg/mol] ChemData_MolWt(SNum) = & & dot_product(ChemData_AtmWt, ChemData_SpcFormula(SNum,:)) !気体定数 ChemData_GasR(SNum) = GasRUniv / ChemData_MolWt(SNum) !単位モル当たりの定圧比熱 [J/K mol]. 温度依存性を考慮 ChemData_CpPerMol(SNum,1:11) = (/ & & 33.284d0, 33.757d0, 35.652d0, 35.701d0, 38.716d0, & & 42.048d0, 45.293d0, 48.354d0, 51.235d0, 53.948d0, 56.491d0 /) !単位質量当たりの定圧比熱 [J/K kg]. 温度依存性を考慮 ChemData_Cp(SNum,:) = & & ChemData_CpPerMol(SNum,:) / ChemData_MolWt(SNum) !定圧比熱データに対応する温度 ChemData_Cp_temp(SNum,1:11) = (/ & & 100.0d0, 200.0d0, 298.15d0, 300.0d0, 400.0d0, & & 500.0d0, 600.0d0, 700.0d0, 800.0d0, 900.0d0, 1000.0d0 /) !基準状態での定圧比熱 RNum = ChemData_SearchRef(ChemData_Cp_temp(SNum,:)) !単位モル当たりの定圧比熱 [J/K mol]. ChemData_CpPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) !単位質量当たりの定圧比熱 [J/K kg]. ChemData_CpRef(SNum) = ChemData_Cp(SNum, RNum) !単位モル当たりの定積比熱 [J/K mol]. ChemData_CvPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) - GasRUniv !単位質量当たりの定積比熱 [J/K kg]. ChemData_CvRef(SNum) = & & ChemData_CvPerMolRef(SNum) / ChemData_MolWt(SNum) !飽和蒸気圧 [Pa] ChemData_SvapPress(SNum,1:4) = (/ & & 1333.22368421053d0, 2666.44736842105d0, 7999.34210526316d0, & & 13332.2368421053d0 /) !飽和蒸気圧のデータに対応する温度 ChemData_SvapPress_Temp(SNum,1:4) = (/ & & 181.09d0, 187.37d0, 198.25d0, 203.76d0 /) !Antoine の式の係数 ChemData_SvapPress_AntoineA(SNum) = 9.96382d0 ChemData_SvapPress_AntoineB(SNum) = 1617.907d0 ChemData_SvapPress_AntoineC(SNum) = 272.55d0 ChemData_SvapPress_AntoineUnit(SNum) = dlog(133.322d0) !AMP 式の係数 ChemData_SvapPress_AMPA(SNum) = -4122.0d0 ChemData_SvapPress_AMPB(SNum) = 41.67871d0 ChemData_SvapPress_AMPC(SNum) = -1.8163d0 ChemData_SvapPress_AMPD(SNum) = 0.0d0 ChemData_SvapPress_AMPE(SNum) = 0.0d0 !!============================================================= !! H2S-g に関する物性 !!============================================================= SpcSymbol = 'H2S-g' SNum = ChemData_SearchSpc( SpcSymbol) AtmSymbol = 'H' ANum1 = ChemData_SearchAtm( AtmSymbol) AtmSymbol = 'S' ANum2 = ChemData_SearchAtm( AtmSymbol) !相 ChemData_Phase(SNum) = 'Gas' !基準状態でのエントロピー ChemData_Entropy(SNum) = 205.757d0 !基準状態でのエンタルピー ChemData_Enthalpy(SNum) = -20502.0d0 !分子を構成する元素 ChemData_SpcFormula(SNum,ANum1) = 2.0d0 ChemData_SpcFormula(SNum,ANum2) = 1.0d0 !分子量 [kg/mol] ChemData_MolWt(SNum) = & & dot_product(ChemData_AtmWt, ChemData_SpcFormula(SNum,:)) !気体定数 ChemData_GasR(SNum) = GasRUniv / ChemData_MolWt(SNum) !単位モル当たりの定圧比熱 [J/K mol]. 温度依存性を考慮 ChemData_CpPerMol(SNum,1:11) = (/ & & 33.259d0, 33.38d0, 34.192d0, 34.208d0, 35.581d0, & & 37.192d0, 38.936d0, 40.74d0, 42.518d0, 44.212d0, 45.786d0 /) !単位質量当たりの定圧比熱 [J/K kg]. 温度依存性を考慮 ChemData_Cp(SNum,:) = & & ChemData_CpPerMol(SNum,:) / ChemData_MolWt(SNum) !定圧比熱データに対応する温度 ChemData_Cp_temp(SNum,1:11) = (/ & & 100.0d0, 200.0d0, 298.15d0, 300.0d0, 400.0d0, & & 500.0d0, 600.0d0, 700.0d0, 800.0d0, 900.0d0, 1000.0d0 /) !基準状態での定圧比熱 RNum = ChemData_SearchRef(ChemData_Cp_temp(SNum,:)) !単位モル当たりの定圧比熱 [J/K mol]. ChemData_CpPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) !単位質量当たりの定圧比熱 [J/K kg]. ChemData_CpRef(SNum) = ChemData_Cp(SNum, RNum) !単位モル当たりの定積比熱 [J/K mol]. ChemData_CvPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) - GasRUniv !単位質量当たりの定積比熱 [J/K kg]. ChemData_CvRef(SNum) = & & ChemData_CvPerMolRef(SNum) / ChemData_MolWt(SNum) !!============================================================= !! NH4SH-s に関する物性 !!============================================================= SpcSymbol = 'NH4SH-s' SNum = ChemData_SearchSpc( SpcSymbol) AtmSymbol = 'H' ANum1 = ChemData_SearchAtm( AtmSymbol) AtmSymbol = 'N' ANum2 = ChemData_SearchAtm( AtmSymbol) AtmSymbol = 'S' ANum3 = ChemData_SearchAtm( AtmSymbol) !相 ChemData_Phase(SNum) = 'Sol' ! !基準状態でのエントロピー ! ChemData_Entropy(SNum) = ! ! !基準状態でのエンタルピー ! ChemData_Enthalpy(SNum) = !分子を構成する元素 ChemData_SpcFormula(SNum,ANum1) = 5.0d0 ChemData_SpcFormula(SNum,ANum2) = 1.0d0 ChemData_SpcFormula(SNum,ANum3) = 1.0d0 !分子量 [kg/mol] ChemData_MolWt(SNum) = & & dot_product(ChemData_AtmWt, ChemData_SpcFormula(SNum,:)) !気体定数 ChemData_GasR(SNum) = GasRUniv / ChemData_MolWt(SNum) !単位モル当たりの定圧比熱 [J/K mol]. 温度依存性を考慮 ChemData_CpPerMol(SNum,1) = 34.922d0 !単位質量当たりの定圧比熱 [J/K kg]. 温度依存性を考慮 ChemData_Cp(SNum,:) = & & ChemData_CpPerMol(SNum,:) / ChemData_MolWt(SNum) !定圧比熱データに対応する温度 ChemData_Cp_temp(SNum,1) = 298.15d0 !基準状態での定圧比熱 RNum = ChemData_SearchRef(ChemData_Cp_temp(SNum,:)) !単位モル当たりの定圧比熱 [J/K mol]. ChemData_CpPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) !単位質量当たりの定圧比熱 [J/K kg]. ChemData_CpRef(SNum) = ChemData_Cp(SNum, RNum) !単位モル当たりの定積比熱 [J/K mol]. ChemData_CvPerMolRef(SNum) = ChemData_CpPerMol(SNum, RNum) - GasRUniv !単位質量当たりの定積比熱 [J/K kg]. ChemData_CvRef(SNum) = & & ChemData_CvPerMolRef(SNum) / ChemData_MolWt(SNum) !飽和蒸気圧 [Pa] ChemData_SvapPress(SNum,1:9) = (/ & & 133.322368421053d0, 666.611842105263d0, 1333.22368421053d0, & & 2666.44736842105d0, 7999.34210526316d0, 13332.2368421053d0, & & 26664.4736842105d0, 53328.9473684211d0, 101325d0 /) !飽和蒸気圧のデータに対応する温度 ChemData_SvapPress_Temp(SNum,1:9) = (/ & & 222.05d0, 237.15d0, 244.45d0, 252.35d0, & & 266.15d0, 273.15d0, 283.65d0, 294.95d0, 306.45d0 /) !Antoine の式の係数 (JANAF Chemical WebBook より) !但し, 計算コードとの整合性より C 係数は 273.15 [K] 加えてある. ChemData_SvapPress_AntoineA(SNum) = 6.09146d0 ChemData_SvapPress_AntoineB(SNum) = 1598.378 ChemData_SvapPress_AntoineC(SNum) = -43.805d0 + Temp0C ChemData_SvapPress_AntoineUnit(SNum) = dlog(1.0d5) end subroutine ChemData_Init !!! !!! 検索エンジン等の関数 !!! !!!-----------------------------------------------------------------!!! function ChemData_SearchSpc(var) ! ! 名前の検索エンジン ! !暗黙の型宣言禁止 implicit none !入出力変数 integer :: ChemData_SearchSpc character(20), intent(in) :: var !内部変数 integer :: i !探査 Search: do i = 1, ChemData_SpcNum if (trim(ChemData_SpcSymbol(i)) == trim(var)) then ChemData_SearchSpc = i exit Search end if end do Search end function ChemData_SearchSpc !!!-----------------------------------------------------------------!!! function ChemData_SearchAtm(var) ! ! 名前の検索エンジン ! !暗黙の型宣言禁止 implicit none !入出力変数 integer :: ChemData_SearchAtm character(2), intent(in) :: var !内部変数 integer :: i !探査 Search: do i = 1, ChemData_AtmNum if (trim(ChemData_AtmSymbol(i)) == trim(var)) then ChemData_SearchAtm = i exit Search end if end do Search end function ChemData_SearchAtm !!!-----------------------------------------------------------------!!! function ChemData_SearchRef( array ) ! ! 名前の検索エンジン ! !暗黙の型宣言禁止 implicit none !入出力変数 integer :: ChemData_SearchRef real(8), intent(in) :: array(:) !内部変数 integer :: i !探査 Search: do i = 1, size(array,1) if (array(i) == TempRef) then ChemData_SearchRef = i exit Search end if end do Search end function ChemData_SearchRef !!!-----------------------------------------------------------------!!! function ChemData_SpcID( SpcNum, SpcSymbol ) ! ! 文字として与えられた化学種名から, その化学種の配列添え字を得る ! 配列の大きさを引数として与える必要があることに注意. ! !暗黙の型宣言禁止 implicit none !入出力変数 integer, intent(in) :: SpcNum character(20), intent(in) :: SpcSymbol(SpcNum) integer :: ChemData_SpcID(SpcNum) !内部変数 integer :: i, j !初期化 ChemData_SpcID = 0.0d0 ! write(*,*) SpcNum, SpcSymbol(SpcNum) !探査 do i = 1, size(SpcSymbol,1) Search: do j = 1, size(ChemData_SpcSymbol,1) if (ChemData_SpcSymbol(j) == SpcSymbol(i)) then ChemData_SpcID(i) = j exit Search end if end do Search end do end function ChemData_SpcID !!!-----------------------------------------------------------------!!! function ChemData_OneSpcID( SpcSymbol ) ! ! 文字として与えられた化学種名から, その化学種の配列添え字を得る ! 配列の大きさを引数として与える必要があることに注意. ! !暗黙の型宣言禁止 implicit none !入出力変数 integer :: ChemData_OneSpcID character(20), intent(in) :: SpcSymbol !内部変数 integer :: j !初期化 ChemData_OneSpcID = 0.0d0 !探査 Search: do j = 1, size(ChemData_SpcSymbol,1) if (ChemData_SpcSymbol(j) == SpcSymbol) then ChemData_OneSpcID = j exit Search end if end do Search end function ChemData_OneSpcID end module ChemData