From 6749446397c4f65d9cc6ddbe5368e931949a003e Mon Sep 17 00:00:00 2001
From: Harry Moffat <hkmoffa@sandia.gov>
Date: Sat, 27 Dec 2008 00:30:59 +0000
Subject: [PATCH] Added an example of NaCl(S) in the MineralEQ3 format.

---
 data/inputs/NaCl_Solid_MEQ3.xml | 41 +++++++++++++++++++++++++++++++++
 1 file changed, 41 insertions(+)
 create mode 100644 data/inputs/NaCl_Solid_MEQ3.xml

diff --git a/data/inputs/NaCl_Solid_MEQ3.xml b/data/inputs/NaCl_Solid_MEQ3.xml
new file mode 100644
index 000000000..f849b77c8
--- /dev/null
+++ b/data/inputs/NaCl_Solid_MEQ3.xml
@@ -0,0 +1,41 @@
+
+<?xml version="1.0"?>
+<ctml>
+  <validate reactions="yes" species="yes"/>
+                   
+ <!-- phase NaCl(S)    -->
+  <phase dim="3" id="NaCl(S)">
+    <elementArray datasrc="elements.xml">
+       Na Cl
+    </elementArray>
+    <speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
+    <thermo model="MineralEQ3" />
+    <transport model="None"/>
+    <kinetics model="none"/>
+  </phase>
+
+ <!-- species definitions     -->
+  <speciesData id="species_NaCl(S)">
+
+
+   <species name="NaCl(s)">
+      <atomArray> Na:1 Cl:1 </atomArray>
+      <charge> 0 </charge>
+      <thermo model="MineralEQ3">
+         <MinEQ3 Pref="1 atm" Tmax="1073." Tmin="200.">
+           <DG0_f_Pr_Tr units="cal/gmol"> -91807 </DG0_f_Pr_Tr>
+           <DH0_f_Pr_Tr units="cal/gmol"> -98260 </DH0_f_Pr_Tr>
+           <S0_Pr_Tr units="cal/gmol/K">   17.24 </S0_Pr_Tr>
+           <a units="cal/gmol/K">  10.98 </a>
+           <b units="cal/gmol/K2"> 3.9E-3 </b>
+           <c units="cal K/gmol">  0.0E5 </c>
+         </MinEQ3>
+      </thermo>
+      <standardState model="constantVolume">
+        <V0_Pr_Tr units="cm3/gmol"> 27.015 </V0_Pr_Tr>       
+      </standardState>
+    </species>
+
+  </speciesData>
+
+</ctml>