Add eos (#409)

* Delete .classpath * Delete .factorypath * update git ignore * Added new atractive term AtractiveTermMatCopPRUMRNew added * added new alpha term for UMR * disabled test * changed to use NeqSim MSAccessDB * rm invalid doc * pipe friction update * update * Update AtractiveTermMatCopPRUMRNew.java * Update ComponentEos.java * Update NeqSimDataBase.java * updates * update * updated UMR Matchias Copeman terms * update * update * further updates * small change in test * updated attr.term * updated vol.translation * just added simle PR for testing a calculation * attractive term for nitrogen * just added simper models to test some calculations * set volume correction to fals * updated devcontainer file (#410) (#411) * updated devcontainer file (#410) (#412) * added molar volume of two phases * arbitrary value for translation and tests * modified componentPRvolcor to make zero the outer get volume correction * several changes needed to be discussed * completion of the derivatives of small g and small f with regards to model B,C,V parameters * loc_C,getc,getC definitions..needing to be connected to translation definition 9with calcCi or omething) * numerous * Completion of the dF derivatives-needing changes in the way that all translation elements should be expressed e.g.Ci,cij etc * changes in volcor and some tests * Ci change * some more changes * more changes..(needing assitance to some printouts for all the F functions in order to compare with mine) * more * updates * chenges in tests * test to be checked by professor * I think I fixed the systemtest(see microsoft teams for details) * fetching also the rest of the derivative tests with the fixed setup * some changes * Added UMRCPA * modified component UMRCPA to not use the fixed a,b,c values of the CPA scheme! * use of attractive term via the PR EoS * some modifications that I did to test the volcor functions in mixtures * setting up the CPA version of my code into Neqsim through overriding the createComponent class+super.method+changing the Tc,Pc,w,ε,β parameters * ... * printouts for fugacities * print outs of fugacity * ... * added in CPA an enthalpy printout * added Hres+Cv * TESTING... * ... * fixed the bug * further sychronisation of my CPA with Neqsim CPA * crossscheck of new mc5 attractive term with my code * fixed radial g in PhaseSRKCPA * fixed componentSRKCPA original and simplified * several changes... * now all fug derivative tests are run for all phases * crosscheck of arbitrary PR_MC5_CPA EoS with my code-->on the road of fitting * small correction in dn derivative test * fugacities test fix * further correction * further fix Co-authored-by: Åsmund Våge Fannemel <[email protected]> Co-authored-by: Åsmund Våge Fannemel <[email protected]> Co-authored-by: GeorgeT <[email protected]>
equinor · Jul 7, 2022 · 4632e45 · 4632e45
1 parent 4cfdbb9
commit 4632e45
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diff --git a/.gitignore b/.gitignore
@@ -71,13 +71,13 @@ nbdist/
 src/main/java/neqsim/util/database/NeqSimDataBase2.java
 
 neqsim.iml
+.classpath
 
 .DS_Store
-
 # Test output - Serialized files
 test_*.ser
 
 .dccache
 
 #Intellij IDEA
-.idea
+.idea
diff --git a/src/main/java/neqsim/thermo/ThermodynamicModelTest.java b/src/main/java/neqsim/thermo/ThermodynamicModelTest.java
diff --git a/src/main/java/neqsim/thermo/component/Component.java b/src/main/java/neqsim/thermo/component/Component.java
diff --git a/src/main/java/neqsim/thermo/component/ComponentEos.java b/src/main/java/neqsim/thermo/component/ComponentEos.java
@@ -7,6 +7,7 @@
 
 import org.apache.logging.log4j.LogManager;
 import org.apache.logging.log4j.Logger;
+import neqsim.thermo.component.attractiveEosTerm.AtractiveTermMatCopPRUMRNew;
 import neqsim.thermo.component.attractiveEosTerm.AttractiveTermCPAstatoil;
 import neqsim.thermo.component.attractiveEosTerm.AttractiveTermGERG;
 import neqsim.thermo.component.attractiveEosTerm.AttractiveTermInterface;
@@ -176,6 +177,9 @@ public void setAttractiveTerm(int i) {
             } else {
                 setAttractiveParameter(new AttractiveTermSrk(this));
             }
+        } else if (i == 19) {
+          setAttractiveParameter(
+              new AtractiveTermMatCopPRUMRNew(this, getMatiascopemanParamsUMRPRU()));
         } else {
             logger.error("error selecting an alpha formultaion term");
             logger.info("ok setting alpha function");
@@ -225,23 +229,19 @@ public double dFdN(PhaseInterface phase, int numberOfComponents, double temperat
 
     /** {@inheritDoc} */
     @Override
-    public double dFdNdT(PhaseInterface phase, int numberOfComponents, double temperature,
-            double pressure) {
-        return (phase.FBT() + phase.FBD() * phase.getAT()) * getBi() + phase.FDT() * getAi()
-                + phase.FD() * getAiT();
+    public double dFdNdT(PhaseInterface phase, int numberOfComponents, double temperature, double pressure) {
+        return (phase.FBT() + phase.FBD() * phase.getAT()) * getBi() + phase.FDT() * getAi() + phase.FD() * getAiT();
     }
 
     /** {@inheritDoc} */
     @Override
-    public double dFdNdV(PhaseInterface phase, int numberOfComponents, double temperature,
-            double pressure) {
+    public double dFdNdV(PhaseInterface phase, int numberOfComponents, double temperature, double pressure) {
         return phase.FnV() + phase.FBV() * getBi() + phase.FDV() * getAi();
     }
 
     /** {@inheritDoc} */
     @Override
-    public double dFdNdN(int j, PhaseInterface phase, int numberOfComponents, double temperature,
-            double pressure) {
+    public double dFdNdN(int j, PhaseInterface phase, int numberOfComponents, double temperature, double pressure) {
         ComponentEosInterface[] comp_Array = (ComponentEosInterface[]) phase.getcomponentArray();
         return phase.FnB() * (getBi() + comp_Array[j].getBi())
                 + phase.FBD() * (getBi() * comp_Array[j].getAi() + comp_Array[j].getBi() * getAi())

diff --git a/src/main/java/neqsim/thermo/component/ComponentInterface.java b/src/main/java/neqsim/thermo/component/ComponentInterface.java
@@ -2208,6 +2208,7 @@ static public LinkedHashMap<String, String> getComponentMap() {
         c.put("nC7", "n-heptane");
         c.put("nC8", "n-octane");
         c.put("nC9", "n-nonane");
+        c.put("O2", "oxygen");
         return c;
     }
 }
diff --git a/src/main/java/neqsim/thermo/component/ComponentPRvolcor.java b/src/main/java/neqsim/thermo/component/ComponentPRvolcor.java
@@ -0,0 +1,191 @@
+/*
+ * System_SRK_EOS.java
+ *
+ * Created on 8. april 2000, 23:14
+ */
+package neqsim.thermo.component;
+
+import neqsim.thermo.phase.PhaseInterface;
+import neqsim.thermo.phase.PhasePrEosvolcor;
+
+/**
+ *
+ * @author Even Solbraa
+ * @version
+ */
+public class ComponentPRvolcor extends ComponentPR {
+
+  private static final long serialVersionUID = 1000;
+  private double c;
+  // private double calcc;
+  public double[] Cij = new double[MAX_NUMBER_OF_COMPONENTS];
+  public double Ci = 0;
+  public ComponentPRvolcor(int number, double TC, double PC, double M, double a, double moles) {
+    super(number, TC, PC, M, a, moles);
+  }
+
+  /// ** {@inheritDoc} */
+  // @Override
+  public double calcc() {
+    return (0.1154 - 0.4406 * (0.29056 - 0.08775 * getAcentricFactor())) * R * criticalTemperature
+        / criticalPressure;
+  }
+
+  // derivative of translation with regards to temperature
+  public double calccT() {
+    return 0.;
+  }
+
+  // second derivative of translation with regards to temperature*temperature
+  public double calccTT() {
+    return 0.;
+  }
+
+
+  public ComponentPRvolcor(String component_name, double moles, double molesInPhase,
+      int compnumber) {
+    super(component_name, moles, molesInPhase, compnumber);
+    c = (0.1154 - 0.4406 * (0.29056 - 0.08775 * getAcentricFactor())) * R * criticalTemperature
+        / criticalPressure;
+
+  }
+
+  /** {@inheritDoc} */
+  @Override
+  public void init(double temp, double pres, double totMoles, double beta, int type) {
+    super.init(temp, pres, totMoles, beta, type);
+    c = calcc();
+  }
+
+
+  /** {@inheritDoc} */
+  // @Override
+  public double getc() {
+    return c;
+  }
+
+  public double getcT() {
+    return 0;
+  }
+
+  // derivative of C with regards to mole fraction
+  /** {@inheritDoc} */
+  @Override
+  public void Finit(PhaseInterface phase, double temp, double pres, double totMoles, double beta,
+      int numberOfComponents, int type) 
+      { 
+        super.Finit(phase, temp, pres, totMoles, beta, numberOfComponents, type);
+        Ci = ((PhasePrEosvolcor) phase).calcCi(componentNumber, phase, temp, pres, numberOfComponents);
+    if (type >= 2) {
+      ((PhasePrEosvolcor) phase).calcCiT(componentNumber, phase, temp, pres,
+          numberOfComponents);
+    }
+
+    if (type >= 3) {
+      for (int j = 0; j < numberOfComponents; j++) {
+        Cij[j] = ((PhasePrEosvolcor) phase).calcCij(componentNumber, j, phase, temp, pres,
+            numberOfComponents);
+      }
+    }
+  }
+
+
+  public double getCi() {
+    return Ci;
+  }
+
+
+  public double getCij(int j) {
+    return Cij[j];
+  }
+
+  // depending on the type of the volume translation (T-dependent or not) these sould be properly
+  // modified
+
+
+  // second derivative of C with regards to mole fraction and temperature
+  public double getCiT() {
+    return 0;
+  }
+
+  public double getcTT() {
+    return 0;
+  }
+
+
+
+  /// ** {@inheritDoc} */ do I need this inheritDoc thing?
+  @Override
+  public double dFdN(PhaseInterface phase, int numberOfComponents, double temperature,
+      double pressure) {
+    return phase.Fn() + phase.FB() * getBi() + phase.FD() * getAi()
+        + ((PhasePrEosvolcor) phase).FC() * getCi();  
+  }
+
+  public double getFC(PhaseInterface phase, int numberOfComponents, double temperature,
+  double pressure) {
+    return ((PhasePrEosvolcor) phase).FC();
+  }
+
+
+  /** {@inheritDoc} */
+  @Override
+  public double dFdNdT(PhaseInterface phase, int numberOfComponents, double temperature,
+      double pressure) {
+    double loc_CT = ((PhasePrEosvolcor) phase).getCT();
+    double loc_FnC = ((PhasePrEosvolcor) phase).FnC();
+    double loc_FBC = ((PhasePrEosvolcor) phase).FBC();
+    double loc_FCD = ((PhasePrEosvolcor) phase).FCD();
+    double loc_FC = ((PhasePrEosvolcor) phase).FC();
+    double loc_FCT = ((PhasePrEosvolcor) phase).FTC();
+    double loc_FCC = ((PhasePrEosvolcor) phase).FCC();
+
+    return loc_FnC * loc_CT
+        + (phase.FBT() + phase.FBD() * phase.getAT() + loc_FBC * loc_CT) * getBi()
+        + (loc_FCD * loc_CT + phase.FDT()) * getAi()
+        + (loc_FCT + loc_FCC * loc_CT + loc_FCD * phase.getAT()) * getCi() + phase.FD() * getAiT()
+        + loc_FC * getCiT();
+  }
+
+  /** {@inheritDoc} */
+  @Override
+  public double dFdNdN(int j, PhaseInterface phase, int numberOfComponents, double temperature,
+      double pressure) {
+    double loc_FnC = ((PhasePrEosvolcor) phase).FnC();
+    double loc_FBC = ((PhasePrEosvolcor) phase).FBC();
+    double loc_FCD = ((PhasePrEosvolcor) phase).FCD();
+    double loc_FC = ((PhasePrEosvolcor) phase).FC();
+    double loc_FCC = ((PhasePrEosvolcor) phase).FCC();
+    ComponentEosInterface[] comp_Array = (ComponentEosInterface[]) phase.getcomponentArray();
+    // return phase.FnB() * (getBi() + comp_Array[j].getBi())
+    // + phase.FBD() * (getBi() * comp_Array[j].getAi() + comp_Array[j].getBi() * getAi())
+    // + phase.FB() * getBij(j) + phase.FBB() * getBi() * comp_Array[j].getBi()
+    // + phase.FD() * getAij(j);
+    double loc_Cj = ((ComponentPRvolcor) comp_Array[j]).getCi();
+    // double loc_Ci= ((ComponentPRvolcor))component.getCi();
+    return phase.FnB() * comp_Array[j].getBi() + loc_FnC * loc_Cj
+        + (phase.FnB() + phase.FBB() * comp_Array[j].getBi() + loc_FBC * loc_Cj
+            + phase.FBD() * comp_Array[j].getAi()) * getBi()
+        + phase.FB() * getBij(j)
+        + (loc_FnC + loc_FCC * loc_Cj + loc_FBC * comp_Array[j].getBi()
+            + loc_FCD * comp_Array[j].getAi()) * getCi()
+        + loc_FC * getCij(j) + (loc_FCD * loc_Cj + phase.FBD() * comp_Array[j].getBi()) * getAi()
+        + phase.FD() * getAij(j);
+  }
+
+
+  /** {@inheritDoc} */
+  @Override
+  public double dFdNdV(PhaseInterface phase, int numberOfComponents, double temperature,
+      double pressure) {
+    double loc_FCV = ((PhasePrEosvolcor) phase).FCV();
+    return phase.FnV() + phase.FBV() * getBi() + phase.FDV() * getAi() + loc_FCV * getCi();
+  }
+
+
+
+  // Remember this trick above that professor showed to you...you can call whichever new F
+  // expression
+  // you need by first specifying the type "PhasePrEosvolcor"
+
+}