added test for umrpru

src/main/java/neqsim/PVTsimulation/simulation/SaturationPressure.java

@@ -31,7 +31,12 @@ public SaturationPressure(SystemInterface tempSystem) {
    * @return a double
    */
   public double calcSaturationPressure() {
-    getThermoSystem().isImplementedCompositionDeriativesofFugacity(false);
+    boolean isMultiPhaseCheckChanged = false;
+    if (!getThermoSystem().doMultiPhaseCheck()) {
+      isMultiPhaseCheckChanged = true;
+      getThermoSystem().setMultiPhaseCheck(true);
+    }
+    // getThermoSystem().isImplementedCompositionDeriativesofFugacity(false);
     getThermoSystem().setPressure(1.0);
     do {
       getThermoSystem().setPressure(getThermoSystem().getPressure() + 10.0);
@@ -62,6 +67,9 @@ public double calcSaturationPressure() {
     } while (Math.abs(maxPres - minPres) > 1e-5 && iteration < 500);
     getThermoSystem().setPressure(maxPres);
     thermoOps.TPflash();
+    if (isMultiPhaseCheckChanged) {
+      getThermoSystem().setMultiPhaseCheck(false);
+    }
     return getThermoSystem().getPressure();
   }
 

src/main/java/neqsim/PVTsimulation/simulation/SaturationTemperature.java

@@ -31,7 +31,11 @@ public SaturationTemperature(SystemInterface tempSystem) {
    * @return a double
    */
   public double calcSaturationTemperature() {
-    getThermoSystem().isImplementedCompositionDeriativesofFugacity(false);
+    boolean isMultiPhaseCheckChanged = false;
+    if (!getThermoSystem().doMultiPhaseCheck()) {
+      isMultiPhaseCheckChanged = true;
+      getThermoSystem().setMultiPhaseCheck(true);
+    }
     do {
       getThermoSystem().setTemperature(getThermoSystem().getTemperature() - 10.0);
       thermoOps.TPflash();
@@ -57,6 +61,9 @@ public double calcSaturationTemperature() {
     } while (Math.abs(maxTemp - minTemp) > 1e-5 && iteration < 500);
     getThermoSystem().setTemperature(maxTemp);
     thermoOps.TPflash();
+    if (isMultiPhaseCheckChanged) {
+      getThermoSystem().setMultiPhaseCheck(false);
+    }
     return getThermoSystem().getTemperature();
   }
 

src/test/java/neqsim/PVTsimulation/simulation/SaturationPressureTest.java

@@ -10,27 +10,27 @@ class SaturationPressureTest extends neqsim.NeqSimTest {
   @BeforeAll
   static void setUpBeforeClass() throws Exception {}
 
-  
+
   @Test
   void testCalcSaturationPressure() {
-      SystemInterface tempSystem = new SystemSrkEos(273.15 + 20, 10.0);
-      tempSystem.addComponent("nitrogen", 0.34);
-      tempSystem.addComponent("CO2", 0.59);
-      tempSystem.addComponent("methane", 87.42);
-      tempSystem.addComponent("ethane", 3.02);
-      tempSystem.addComponent("propane", 4.31);
-      tempSystem.addComponent("i-butane", 0.93);
-      tempSystem.addComponent("n-butane", 1.71);
-      tempSystem.addComponent("i-pentane", 0.74);
-      tempSystem.addComponent("n-pentane", 0.85);
-      tempSystem.addComponent("n-hexane", 0.38);
-      tempSystem.addTBPfraction("C7", 0.05, 109.00 / 1000.0, 0.6912);
-      tempSystem.addTBPfraction("C8", 0.069, 120.20 / 1000.0, 0.7255);
-      tempSystem.addTBPfraction("C9", 0.014, 129.5 / 1000.0, 0.7454);
-      tempSystem.addTBPfraction("C10", 0.0078, 135.3 / 1000.0, 0.7864);
-      tempSystem.setMixingRule(2); 
-      SimulationInterface satPresSim = new SaturationPressure(tempSystem);
-      satPresSim.run();
-      assertEquals(satPresSim.getThermoSystem().getPressure(), 122.28338813781738, 0.1);
-    }
+    SystemInterface tempSystem = new SystemSrkEos(273.15 + 20, 10.0);
+    tempSystem.addComponent("nitrogen", 0.34);
+    tempSystem.addComponent("CO2", 0.59);
+    tempSystem.addComponent("methane", 87.42);
+    tempSystem.addComponent("ethane", 3.02);
+    tempSystem.addComponent("propane", 4.31);
+    tempSystem.addComponent("i-butane", 0.93);
+    tempSystem.addComponent("n-butane", 1.71);
+    tempSystem.addComponent("i-pentane", 0.74);
+    tempSystem.addComponent("n-pentane", 0.85);
+    tempSystem.addComponent("n-hexane", 0.38);
+    tempSystem.addTBPfraction("C7", 0.05, 109.00 / 1000.0, 0.6912);
+    tempSystem.addTBPfraction("C8", 0.069, 120.20 / 1000.0, 0.7255);
+    tempSystem.addTBPfraction("C9", 0.014, 129.5 / 1000.0, 0.7454);
+    tempSystem.addTBPfraction("C10", 0.0078, 135.3 / 1000.0, 0.7864);
+    tempSystem.setMixingRule(2);
+    SimulationInterface satPresSim = new SaturationPressure(tempSystem);
+    satPresSim.run();
+    assertEquals(satPresSim.getThermoSystem().getPressure(), 126.1631355285644, 0.1);
+  }
 }

src/test/java/neqsim/PVTsimulation/simulation/SaturationTemperatureTest.java

@@ -1,51 +1,109 @@
 package neqsim.PVTsimulation.simulation;
 
 import static org.junit.jupiter.api.Assertions.assertEquals;
+import static org.junit.jupiter.api.Assertions.assertTrue;
 import org.junit.jupiter.api.BeforeAll;
+import org.junit.jupiter.api.DisplayName;
 import org.junit.jupiter.api.Test;
 import neqsim.thermo.system.SystemInterface;
 import neqsim.thermo.system.SystemSrkEos;
+import neqsim.thermo.system.SystemUMRPRUMCEos;
+import neqsim.thermodynamicOperations.ThermodynamicOperations;
 
 /**
  * @author ESOL
  *
  */
 class SaturationTemperatureTest extends neqsim.NeqSimTest {
-    /**
-     * @throws java.lang.Exception
-     */
-    @BeforeAll
-    static void setUpBeforeClass() throws Exception {}
+  /**
+   * @throws java.lang.Exception
+   */
+  @BeforeAll
+  static void setUpBeforeClass() throws Exception {}
 
-    /**
-     * Test method for
-     * {@link neqsim.PVTsimulation.simulation.SaturationTemperature#calcSaturationTemperature()}.
-     */
-    @Test
-    void testCalcSaturationTemperature() {
-        SystemInterface tempSystem = new SystemSrkEos(273.15 + 220, 60.0);
-        tempSystem.addComponent("nitrogen", 0.34);
-        tempSystem.addComponent("CO2", 3.59);
-        tempSystem.addComponent("methane", 67.42);
-        tempSystem.addComponent("ethane", 9.02);
-        tempSystem.addComponent("propane", 4.31);
-        tempSystem.addComponent("i-butane", 0.93);
-        tempSystem.addComponent("n-butane", 1.71);
-        tempSystem.addComponent("i-pentane", 0.74);
-        tempSystem.addComponent("n-pentane", 0.85);
-        tempSystem.addComponent("n-hexane", 0.38);
-        tempSystem.addTBPfraction("C7", 0.5, 109.00 / 1000.0, 0.6912);
-        tempSystem.addTBPfraction("C8", 0.69, 120.20 / 1000.0, 0.7255);
-        tempSystem.addTBPfraction("C9", 0.14, 129.5 / 1000.0, 0.7454);
-        tempSystem.addTBPfraction("C10", 0.08, 135.3 / 1000.0, 0.7864);
-        // tempSystem.createDatabase(true);
-        tempSystem.setMixingRule(2); // "HV", "UNIFAC_UMRPRU");
-        tempSystem.init(0);
-        tempSystem.init(1);
-        // tempSystem.saveFluid(928);
+  /**
+   * Test method for
+   * {@link neqsim.PVTsimulation.simulation.SaturationTemperature#calcSaturationTemperature()}.
+   */
+  @Test
+  void testCalcSaturationTemperature() {
+    SystemInterface tempSystem = new SystemSrkEos(273.15 + 220, 60.0);
+    tempSystem.addComponent("nitrogen", 0.34);
+    tempSystem.addComponent("CO2", 3.59);
+    tempSystem.addComponent("methane", 67.42);
+    tempSystem.addComponent("ethane", 9.02);
+    tempSystem.addComponent("propane", 4.31);
+    tempSystem.addComponent("i-butane", 0.93);
+    tempSystem.addComponent("n-butane", 1.71);
+    tempSystem.addComponent("i-pentane", 0.74);
+    tempSystem.addComponent("n-pentane", 0.85);
+    tempSystem.addComponent("n-hexane", 0.38);
+    tempSystem.addTBPfraction("C7", 0.5, 109.00 / 1000.0, 0.6912);
+    tempSystem.addTBPfraction("C8", 0.69, 120.20 / 1000.0, 0.7255);
+    tempSystem.addTBPfraction("C9", 0.14, 129.5 / 1000.0, 0.7454);
+    tempSystem.addTBPfraction("C10", 0.08, 135.3 / 1000.0, 0.7864);
+    // tempSystem.createDatabase(true);
+    tempSystem.setMixingRule(2); // "HV", "UNIFAC_UMRPRU");
+    tempSystem.init(0);
+    tempSystem.init(1);
+    // tempSystem.saveFluid(928);
 
-        SimulationInterface satPresSim = new SaturationTemperature(tempSystem);
-        satPresSim.run();
-        assertEquals(tempSystem.getTemperature(), 380.3071922, 0.1);
+    SimulationInterface satPresSim = new SaturationTemperature(tempSystem);
+    satPresSim.run();
+    assertEquals(tempSystem.getTemperature(), 380.3071922, 0.1);
+  }
+
+  /**
+   * <p>
+   * checkSaturationTemperatureToPhaseEnvelope.
+   * </p>
+   * 
+   * @throws Exception
+   */
+  @Test
+  @DisplayName("calculate phase envelope using UMR")
+  public void checkSaturationTemperatureToPhaseEnvelope() throws Exception {
+    SystemUMRPRUMCEos testSystem = new neqsim.thermo.system.SystemUMRPRUMCEos(298.0, 10.0);
+    testSystem.addComponent("N2", 0.00675317857);
+    testSystem.addComponent("CO2", .02833662296);
+    testSystem.addComponent("methane", 0.8363194562);
+    testSystem.addComponent("ethane", 0.06934307324);
+    testSystem.addComponent("propane", 0.03645246567);
+    testSystem.addComponent("i-butane", 0.0052133558);
+    testSystem.addComponent("n-butane", 0.01013260919);
+    testSystem.addComponent("i-pentane", 0.00227310164);
+    testSystem.addComponent("n-pentane", 0.00224658464);
+    testSystem.addComponent("2-m-C5", 0.00049491);
+    testSystem.addComponent("3-m-C5", 0.00025783);
+    testSystem.addComponent("n-hexane", 0.00065099);
+    testSystem.addComponent("c-hexane", .00061676);
+    testSystem.addComponent("n-heptane", 0.00038552);
+    testSystem.addComponent("benzene", 0.00016852);
+    testSystem.addComponent("n-octane", 0.00007629);
+    testSystem.addComponent("c-C7", 0.0002401);
+    testSystem.addComponent("toluene", 0.0000993);
+    testSystem.addComponent("n-nonane", 0.00001943);
+    testSystem.addComponent("c-C8", 0.00001848);
+    testSystem.addComponent("m-Xylene", 0.00002216);
+    testSystem.addComponent("nC10", 0.00000905);
+    testSystem.addComponent("nC11", 0.000000001);
+    testSystem.addComponent("nC12", 0.000000001);
+
+    testSystem.setMixingRule("HV", "UNIFAC_UMRPRU");
+    testSystem.init(0);
+    ThermodynamicOperations testOps = new ThermodynamicOperations(testSystem);
+    try {
+      testOps.calcPTphaseEnvelope();
+    } catch (Exception ex) {
+      assertTrue(false);
+      throw new Exception(ex);
     }
+    assertEquals((testOps.get("cricondentherm")[0] - 273.15), 23.469, 0.02);
+    assertEquals(testOps.get("cricondentherm")[1], 46.9326702068279, 0.02);
+
+    testSystem.setPressure(testOps.get("cricondentherm")[1], "bara");
+    SaturationTemperature satTempSim = new SaturationTemperature(testSystem);
+    satTempSim.run();
+    assertEquals(satTempSim.getThermoSystem().getTemperature() - 273.15, 23.469396812206867, 0.001);
+  }
 }

src/test/java/neqsim/thermo/system/SystemUMRPRUMCEosNewTest.java

@@ -8,6 +8,7 @@
 import org.junit.jupiter.api.Disabled;
 import org.junit.jupiter.api.DisplayName;
 import org.junit.jupiter.api.Test;
+import neqsim.PVTsimulation.simulation.SaturationPressure;
 import neqsim.thermodynamicOperations.ThermodynamicOperations;
 
 class SystemUMRPRUMCEosNewTest extends neqsim.NeqSimTest {
@@ -214,4 +215,61 @@ public void checkPhaseEnvelope() throws Exception {
     }
     assertEquals(testOps.get("cricondenbar")[1], 130.686140727503, 0.02);
   }
+
+  /**
+   * <p>
+   * checkPhaseEnvelope2.
+   * </p>
+   * 
+   * @throws Exception
+   */
+  @Test
+  @DisplayName("calculate phase envelope using UMR")
+  public void checkPhaseEnvelope2() throws Exception {
+    testSystem = new neqsim.thermo.system.SystemUMRPRUMCEos(298.0, 10.0);
+    testSystem.addComponent("N2", 0.00675317857);
+    testSystem.addComponent("CO2", .02833662296);
+    testSystem.addComponent("methane", 0.8363194562);
+    testSystem.addComponent("ethane", 0.06934307324);
+    testSystem.addComponent("propane", 0.03645246567);
+    testSystem.addComponent("i-butane", 0.0052133558);
+    testSystem.addComponent("n-butane", 0.01013260919);
+    testSystem.addComponent("i-pentane", 0.00227310164);
+    testSystem.addComponent("n-pentane", 0.00224658464);
+    testSystem.addComponent("2-m-C5", 0.00049491);
+    testSystem.addComponent("3-m-C5", 0.00025783);
+    testSystem.addComponent("n-hexane", 0.00065099);
+    testSystem.addComponent("c-hexane", .00061676);
+    testSystem.addComponent("n-heptane", 0.00038552);
+    testSystem.addComponent("benzene", 0.00016852);
+    testSystem.addComponent("n-octane", 0.00007629);
+    testSystem.addComponent("c-C7", 0.0002401);
+    testSystem.addComponent("toluene", 0.0000993);
+    testSystem.addComponent("n-nonane", 0.00001943);
+    testSystem.addComponent("c-C8", 0.00001848);
+    testSystem.addComponent("m-Xylene", 0.00002216);
+    testSystem.addComponent("nC10", 0.00000905);
+    testSystem.addComponent("nC11", 0.000000001);
+    testSystem.addComponent("nC12", 0.000000001);
+
+    testSystem.setMixingRule("HV", "UNIFAC_UMRPRU");
+    testSystem.init(0);
+    ThermodynamicOperations testOps = new ThermodynamicOperations(testSystem);
+    try {
+      testOps.calcPTphaseEnvelope();
+      logger.info("Cricondenbar " + (testOps.get("cricondenbar")[0] - 273.15) + " "
+          + testOps.get("cricondenbar")[1]);
+    } catch (Exception ex) {
+      assertTrue(false);
+      throw new Exception(ex);
+    }
+    assertEquals((testOps.get("cricondenbar")[0] - 273.15), -11.09948347, 0.02);
+    assertEquals(testOps.get("cricondenbar")[1], 104.75329137038476, 0.02);
+
+    testSystem.setTemperature(-11.09948347, "C");
+    SaturationPressure satPresSim = new SaturationPressure(testSystem);
+    satPresSim.run();
+    assertEquals(satPresSim.getThermoSystem().getPressure(), 104.7532, 0.001);
+
+  }
 }