Added documentation for GAS_BINARY_PARAMETERS

HTMLversion/HTML/gas_binary_parameters_files/colorschememapping.xml

@@ -0,0 +1,2 @@
+<?xml version="1.0" encoding="UTF-8" standalone="yes"?>
+<a:clrMap xmlns:a="http://schemas.openxmlformats.org/drawingml/2006/main" bg1="lt1" tx1="dk1" bg2="lt2" tx2="dk2" accent1="accent1" accent2="accent2" accent3="accent3" accent4="accent4" accent5="accent5" accent6="accent6" hlink="hlink" folHlink="folHlink"/>

HTMLversion/HTML/gas_binary_parameters_files/filelist.xml

@@ -0,0 +1,6 @@
+<xml xmlns:o="urn:schemas-microsoft-com:office:office">
+ <o:MainFile HRef="../gas_binary_parameters.htm"/>
+ <o:File HRef="themedata.thmx"/>
+ <o:File HRef="colorschememapping.xml"/>
+ <o:File HRef="filelist.xml"/>
+</xml>

HTMLversion/HTML/phreeqc3-16_files/colorschememapping.xml

@@ -0,0 +1,2 @@
+<?xml version="1.0" encoding="UTF-8" standalone="yes"?>
+<a:clrMap xmlns:a="http://schemas.openxmlformats.org/drawingml/2006/main" bg1="lt1" tx1="dk1" bg2="lt2" tx2="dk2" accent1="accent1" accent2="accent2" accent3="accent3" accent4="accent4" accent5="accent5" accent6="accent6" hlink="hlink" folHlink="folHlink"/>

HTMLversion/HTML/phreeqc3-16_files/filelist.xml

@@ -0,0 +1,6 @@
+<xml xmlns:o="urn:schemas-microsoft-com:office:office">
+ <o:MainFile HRef="../phreeqc3-16.htm"/>
+ <o:File HRef="themedata.thmx"/>
+ <o:File HRef="colorschememapping.xml"/>
+ <o:File HRef="filelist.xml"/>
+</xml>

HTMLversion/HTML/phreeqc3-17_files/colorschememapping.xml

@@ -0,0 +1,2 @@
+<?xml version="1.0" encoding="UTF-8" standalone="yes"?>
+<a:clrMap xmlns:a="http://schemas.openxmlformats.org/drawingml/2006/main" bg1="lt1" tx1="dk1" bg2="lt2" tx2="dk2" accent1="accent1" accent2="accent2" accent3="accent3" accent4="accent4" accent5="accent5" accent6="accent6" hlink="hlink" folHlink="folHlink"/>

HTMLversion/HTML/phreeqc3-17_files/filelist.xml

@@ -0,0 +1,6 @@
+<xml xmlns:o="urn:schemas-microsoft-com:office:office">
+ <o:MainFile HRef="../phreeqc3-17.htm"/>
+ <o:File HRef="themedata.thmx"/>
+ <o:File HRef="colorschememapping.xml"/>
+ <o:File HRef="filelist.xml"/>
+</xml>

HTMLversion/HTML/phreeqc3.htm

@@ -24,16 +24,16 @@
  <o:DocumentProperties>
   <o:Author>David Parkhurst</o:Author>
   <o:LastAuthor>David Parkhurst</o:LastAuthor>
-  <o:Revision>4</o:Revision>
-  <o:TotalTime>2768</o:TotalTime>
+  <o:Revision>5</o:Revision>
+  <o:TotalTime>2771</o:TotalTime>
   <o:Created>2024-04-27T22:14:00Z</o:Created>
-  <o:LastSaved>2024-05-07T23:37:00Z</o:LastSaved>
+  <o:LastSaved>2024-11-11T17:18:00Z</o:LastSaved>
   <o:Pages>4</o:Pages>
-  <o:Words>1662</o:Words>
-  <o:Characters>9474</o:Characters>
-  <o:Lines>78</o:Lines>
+  <o:Words>1671</o:Words>
+  <o:Characters>9528</o:Characters>
+  <o:Lines>79</o:Lines>
   <o:Paragraphs>22</o:Paragraphs>
-  <o:CharactersWithSpaces>11114</o:CharactersWithSpaces>
+  <o:CharactersWithSpaces>11177</o:CharactersWithSpaces>
   <o:Version>16.00</o:Version>
  </o:DocumentProperties>
  <o:OfficeDocumentSettings>
@@ -45,7 +45,7 @@
 <!--[if gte mso 9]><xml>
  <w:WordDocument>
   <w:View>Print</w:View>
-  <w:Zoom>137</w:Zoom>
+  <w:Zoom>152</w:Zoom>
   <w:SpellingState>Clean</w:SpellingState>
   <w:GrammarState>Clean</w:GrammarState>
   <w:TrackMoves>false</w:TrackMoves>
@@ -2621,7 +2621,7 @@
 
 <div class=WordSection1>
 
-<div class=MsoNormal align=center style='text-align:center;line-height:106%'>
+<div class=MsoNormal align=center style='text-align:center;line-height:105%'>
 
 <hr size=2 width="100%" align=center>
 
@@ -2688,8 +2688,8 @@
 <p class=fm2toc-heading style='vertical-align:baseline'><a
 name="50593799_pgfId-1175913"></a><span style='font-family:"Arial",sans-serif;
 mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:minor-fareast;
-color:black'><a href="phreeqc3-3.htm#50593799_32477">PHREEQC Modules for Use
-with Scripting and Programming Languages</a><o:p></o:p></span></p>
+color:black'><a href="phreeqc3-3.htm#50593799_32477">PHREEQC Modules for Use with
+Scripting and Programming Languages</a><o:p></o:p></span></p>
 
 <p class=fm1toc-heading style='vertical-align:baseline'><a
 name="50593799_pgfId-1175972"></a><span style='font-family:"Arial",sans-serif;
@@ -2857,7 +2857,14 @@
 <p class=fm1toc-heading style='vertical-align:baseline'><a
 name="50593799_pgfId-1103639"></a><span style='font-family:"Arial",sans-serif;
 mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:minor-fareast;
-color:black'><a href="phreeqc3-16.htm#50593793_65476">EXCHANGE_SPECIES</a><o:p></o:p></span></p>
+color:black'><a href="phreeqc3-16.htm#50593793_65476">EXCHANGE_SPECIES</a></span><span
+style='font-family:"Arial",sans-serif;mso-fareast-font-family:"Times New Roman";
+mso-fareast-theme-font:minor-fareast;color:#00B050'><o:p></o:p></span></p>
+
+<p class=fm1toc-heading style='vertical-align:baseline'><span style='font-family:
+"Arial",sans-serif;mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:
+minor-fareast;color:#00B050'><a href="gas_binary_parameters.htm"><span
+style='color:#00B050'>GAS_BINARY_PARAMETERS</span></a><o:p></o:p></span></p>
 
 <p class=fm1toc-heading style='vertical-align:baseline'><a
 name="50593799_pgfId-1103646"></a><span style='font-family:"Arial",sans-serif;

database/Amm.dat

@@ -1914,10 +1914,11 @@ END
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
 #   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
 # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
-#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
 #    hard-coded in calc_PR():
 #    kij    CH4    CO2    H2S    N2
 #    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
 # =============================================================================================
 # The molar volumes of solids are entered with
 #			 -Vm vm cm3/mol

database/phreeqc.dat

@@ -1918,10 +1918,11 @@ END
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
 #   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
 # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
-#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
 #    hard-coded in calc_PR():
 #    kij    CH4    CO2    H2S    N2
 #    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
 # =============================================================================================
 # The molar volumes of solids are entered with
 #			 -Vm vm cm3/mol

database/phreeqc_rates.dat

@@ -3104,10 +3104,11 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
 #   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
 # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
-#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
 #    hard-coded in calc_PR():
 #    kij    CH4    CO2    H2S    N2
 #    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
 # =============================================================================================
 # The molar volumes of solids are entered with
 #			 -Vm vm cm3/mol

database/pitzer.dat

@@ -987,10 +987,11 @@ END
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
 #   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
 # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
-#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
 #    hard-coded in calc_PR():
 #    kij    CH4    CO2    H2S    N2
 #    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
 # =============================================================================================
 # The molar volumes of solids are entered with
 #                         -Vm	vm cm3/mol

doc/RELEASE.TXT

@@ -1,4 +1,23 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+	-----------------
+	November 11, 2024
+	-----------------
+	PHREEQC: Added a new keyword data block GAS_BINARY_PARAMETERS that define 
+	binary interaction coefficients for pairs of gas components. PHREEQC retains
+	some hard-coded interaction parameters, but these can be modified, and new 
+	interaction parameters can be added with the new data block. The following 
+	data block gives the hard-coded values in PHREEQC:
+		GAS_BINARY_PARAMETERS
+		H2O(g)  CO2(g)           0.19
+		H2O(g)  H2S(g)           0.19
+		H2O(g)  H2Sg(g)          0.19
+		H2O(g)  CH4(g)           0.49
+		H2O(g)  Mtg(g)           0.49
+		H2O(g)  Methane(g)       0.49
+		H2O(g)  N2(g)            0.49
+		H2O(g)  Ntg(g)           0.49
+		H2O(g)  Ethane(g)        0.49
+		H2O(g)  Propane(g)       0.55
 
 	-----------------
 	November 7, 2024

mytest/gas_binary_parameters.out

@@ -30,6 +30,17 @@ Reading input data for simulation 1.
 	10 PUNCH STR_F$(MU, 20, 12)
 	20 PUNCH STR_F$(SC, 20, 10)
 	    end
+	GAS_BINARY_PARAMETERS
+	H2O(g)  CO2(g)           0.19
+	H2O(g)  H2S(g)           0.19
+	H2O(g)  H2Sg(g)          0.19
+	H2O(g)  CH4(g)           0.49
+	H2O(g)  Mtg(g)           0.49
+	H2O(g)  Methane(g)       0.49
+	H2O(g)  N2(g)            0.49
+	H2O(g)  Ntg(g)           0.49
+	H2O(g)  Ethane(g)        0.49
+	H2O(g)  Propane(g)       0.55
 	SOLUTION
 	GAS_PHASE
 	H2O(g)  0
@@ -187,6 +198,6 @@ Reading input data for simulation 2.
 ------------------------------------
 
 -------------------------------
-End of Run after 0.063 Seconds.
+End of Run after 0.045 Seconds.
 -------------------------------