Tbp fraction update

src/main/java/neqsim/thermo/characterization/TBPModelInterface.java

@@ -150,4 +150,6 @@ public interface TBPModelInterface {
    * @return a {@link java.lang.String} object
    */
   public String getName();
+
+  public void setBoilingPoint(double boilingPoint);
 }

src/main/java/neqsim/thermo/characterization/TBPfractionModel.java

@@ -34,9 +34,17 @@ public TBPfractionModel() {}
   public abstract class TBPBaseModel implements TBPModelInterface, Cloneable, java.io.Serializable {
     /** Serialization version UID. */
     private static final long serialVersionUID = 1000;
-
+    private double boilingPoint = 0.0;
     protected boolean calcm = true;
 
+    public void setBoilingPoint(double boilingPoint) {
+      this.boilingPoint = boilingPoint;
+    }
+
+    public double getBoilingPoint() {
+      return boilingPoint;
+    }
+
     /** {@inheritDoc} */
     @Override
     public String getName() {
@@ -46,6 +54,9 @@ public String getName() {
     /** {@inheritDoc} */
     @Override
     public double calcTB(double molarMass, double density) {
+      if (getBoilingPoint() > 0.0) {
+        return getBoilingPoint();
+      }
       return Math.pow((molarMass / 5.805e-5 * Math.pow(density, 0.9371)), 1.0 / 2.3776);
     }
 
@@ -189,10 +200,13 @@ public double calcm(double molarMass, double density) {
       return TBPfractionCoefs[2][0] + TBPfractionCoefs[2][1] * molarMass
           + TBPfractionCoefs[2][2] * density + TBPfractionCoefs[2][3] * Math.pow(molarMass, 2.0);
     }
-
+    
     /** {@inheritDoc} */
     @Override
     public double calcTB(double molarMass, double density) {
+      if (getBoilingPoint() > 0.0) {
+        return getBoilingPoint();
+      }
       if (molarMass < 540) {
         return 2E-06 * Math.pow(molarMass, 3) - 0.0035 * Math.pow(molarMass, 2) + 2.4003 * molarMass
             + 171.74;
@@ -249,6 +263,41 @@ public PedersenTBPModelPR() {
     }
   }
 
+
+  public class PedersenTBPModelPR2 extends PedersenTBPModelSRK {
+    /** Serialization version UID. */
+
+    private static final long serialVersionUID = 1000;
+
+    public PedersenTBPModelPR2() {
+      double[][] TBPfractionCoefOil2 = {{73.4043, 97.3562, 0.618744, -2059.32, 0.0},
+          {0.0728462, 2.18811, 163.91, -4043.23, 1.0 / 4.0},
+          {0.373765, 0.00549269, 0.0117934, -4.93049e-6, 0.0}};
+      double[][] TBPfractionCoefHeavyOil2 = {{9.13222e2, 1.01134e1, 4.54194e-2, -1.3587e4, 0.0},
+          {1.28155, 1.26838, 1.67106e2, -8.10164e3, 0.25},
+          {-2.3838e-1, 6.10147e-2, 1.32349, -6.52067e-3, 0.0}};
+      double[] TPBracketcoefs2 = {0.25969, 0.50033};
+      TBPfractionCoefOil = TBPfractionCoefOil2;
+      TBPfractionCoefsHeavyOil = TBPfractionCoefHeavyOil2;
+      TPBracketcoefs = TPBracketcoefs2;
+    }
+
+    /** {@inheritDoc} */
+    @Override
+    public double calcTB(double molarMass, double density) {
+      if (getBoilingPoint() > 0.0) {
+        return getBoilingPoint();
+      }
+      //Søreide correlation
+      double calculated_TB = (1928.3 - 1.695e5 * Math.pow(molarMass, -0.03522)
+      * Math.pow(density, 3.266) * Math.exp(-4.922e-3 * molarMass  - 4.7685 * density
+          + 3.462e-3 * molarMass * density));
+      return calculated_TB/1.8;
+    }
+  }
+
+
+
   public class PedersenTBPModelPRHeavyOil extends PedersenTBPModelPR {
     /** Serialization version UID. */
     private static final long serialVersionUID = 1000;
@@ -309,10 +358,10 @@ public double calcAcentricFactor2(double molarMass, double density) {
     /** {@inheritDoc} */
     @Override
     public double calcTB(double molarMass, double density) {
-      // Soreide method (Whitson book)
-      return 5.0 / 9.0 * (1928.3 - 1.695e5 * Math.pow(molarMass, -0.03522)
-          * Math.pow(density, 3.266)
-          * Math.exp(-4.922e-3 * molarMass - 4.7685 * density + 3.462e-3 * molarMass * density)); // 97.58*Math.pow(molarMass,0.3323)*Math.pow(density,0.04609);
+      if (getBoilingPoint() > 0.0) {
+        return getBoilingPoint();
+      }
+      return 97.58*Math.pow(molarMass,0.3323)*Math.pow(density,0.04609);
     }
 
     /** {@inheritDoc} */
@@ -521,6 +570,8 @@ public TBPModelInterface getModel(String name) {
       return new PedersenTBPModelSRKHeavyOil();
     } else if (name.equals("PedersenPR")) {
       return new PedersenTBPModelPR();
+    } else if (name.equals("PedersenPR2")) {
+      return new PedersenTBPModelPR2();
     } else if (name.equals("PedersenPRHeavyOil")) {
       logger.info("using PR heavy oil TBp.................");
       return new PedersenTBPModelPRHeavyOil();

src/main/java/neqsim/thermo/system/SystemInterface.java

@@ -335,6 +335,29 @@ public void addTBPfraction(String componentName, double numberOfMoles, double mo
   public void addTBPfraction(String componentName, double numberOfMoles, double molarMass,
       double density, double criticalTemperature, double criticalPressure, double acentricFactor);
 
+  /**
+   * <p>
+   * addTBPfraction2.
+   * </p>
+   *
+   * @param componentName a {@link java.lang.String} object
+   * @param numberOfMoles a double
+   * @param molarMass a double
+   * @param boilingPoint a double
+   */
+  public void addTBPfraction2(String componentName, double numberOfMoles, double molarMass,
+      double boilingPoint);
+
+  /**
+   * Calculate density from boiling point and molar mass using TBP correlation.
+   *
+   * @param molarMass molar mass in kg/mol
+   * @param boilingPoint boiling point in K
+   * @return density in g/cm3
+   */
+  public double calculateDensityFromBoilingPoint(double molarMass, double boilingPoint);
+
+
   /**
    * Add to component names.
    *
@@ -2679,4 +2702,19 @@ public default void setPhysicalPropertyModel(int type) {
    * @param molarComposition an array of molar compositions to set for the matching components
    */
   public void setMolarCompositionOfNamedComponents(String nameDef, double[] molarComposition);
+
+  /**
+   * Add TBP fraction using density and boiling point, calculating molar mass.
+   */
+  public void addTBPfraction3(String componentName, double numberOfMoles, double density,
+      double boilingPoint);
+
+  /**
+   * Add TBP fraction using molar mass , density and boiling point
+  */
+  public void addTBPfraction4(String componentName, double numberOfMoles, double molarMass, double density,
+      double boilingPoint);
+
+  public double calculateMolarMassFromDensityAndBoilingPoint(double density, double boilingPoint);
+
 }

src/main/java/neqsim/thermo/system/SystemThermo.java

@@ -1644,6 +1644,161 @@ public String[][] createTable(String name) {
     return table;
   }
 
+  /** {@inheritDoc} */
+  @Override
+  public void addTBPfraction2(String componentName, double numberOfMoles, double molarMass,
+      double boilingPoint) {
+    if (boilingPoint <= 0.0) {
+      throw new RuntimeException(new neqsim.util.exception.InvalidInputException(this,
+          "addTBPfraction2", "boilingPoint", "must be positive."));
+    }
+    if (molarMass <= 0.0) {
+      throw new RuntimeException(new neqsim.util.exception.InvalidInputException(this,
+          "addTBPfraction2", "molarMass", "must be positive."));
+    }
+
+    // Calculate density from boiling point and molar mass using inverse Søreide
+    // correlation
+    double density = calculateDensityFromBoilingPoint(molarMass, boilingPoint);
+
+    // Call the existing addTBPfraction method with the calculated density
+    addTBPfraction(componentName, numberOfMoles, molarMass, density);
+  }
+
+  /**
+   * Calculates density from boiling point and molar mass 
+   * 
+   * @param molarMass molar mass in kg/mol
+   * @param boilingPoint boiling point in Kelvin
+   * @return density in g/cm³
+   */
+  public double calculateDensityFromBoilingPoint(double molarMass, double boilingPoint)
+  { 
+    double TB = boilingPoint; 
+
+    double lower = 0.5;
+    double upper = 1.5;
+    double tolerance = 1e-5;
+    int maxIterations = 1000;
+    double density = 0.8;
+    double calculated_density = 0.0;
+    double fmidOLD  = 9999.0;
+    double f_mid;
+    double calculated_TB;
+    double lowerOLD = 0.1;
+    double upperOLD = 1.5;
+
+    for (int i = 0; i < maxIterations; i++) {
+
+        density = 0.5 * (lower + upper);
+        calculated_TB = characterization.getTBPModel().calcTB(molarMass * 1000, density);
+        f_mid = calculated_TB - TB;
+
+        if (Math.abs(f_mid) < tolerance) {
+            return calculated_density;
+        }
+
+        if (Math.abs(lower - upper) < tolerance) {
+            return calculated_density; // Return the midpoint as density
+        }
+
+        if (f_mid < 0) {
+            lowerOLD = lower;
+            lower = density;
+        } else {
+            upperOLD = upper;
+            upper = density;
+        }
+
+        if ((Math.abs(f_mid) < Math.abs(fmidOLD))) {
+            fmidOLD = f_mid;
+            calculated_density = density;
+        } 
+    }
+    return calculated_density;
+     // Return the midpoint as density
+}
+
+
+  /**
+   * Add TBP fraction using density and boiling point, calculating molar mass.
+   */
+  @Override
+  public void addTBPfraction3(String componentName, double numberOfMoles, double density,
+      double boilingPoint) {
+    if (boilingPoint <= 0.0) {
+      throw new RuntimeException(new neqsim.util.exception.InvalidInputException(this,
+          "addTBPfraction3", "boilingPoint", "must be positive."));
+    }
+    if (density <= 0.0) {
+      throw new RuntimeException(new neqsim.util.exception.InvalidInputException(this,
+          "addTBPfraction3", "density", "must be positive."));
+    }
+    double molarMass = calculateMolarMassFromDensityAndBoilingPoint(density, boilingPoint);
+    addTBPfraction(componentName, numberOfMoles, molarMass, density);
+  }
+
+  /**
+   * Calculates molar mass from density and boiling point 
+   * 
+   * @param density density in g/cm³
+   * @param boilingPoint boiling point in Kelvin
+   * @return molar mass in kg/mol
+   */
+public double calculateMolarMassFromDensityAndBoilingPoint(double density, double boilingPoint) {
+
+    double TB = boilingPoint; 
+
+
+    double lower = 0.01;
+    double upper = 0.5;
+    double tolerance = 1e-5;
+    int maxIterations = 1000;
+    double molarMass = 0.8;
+    double calculatedMolarMass = 0.0;
+    double fmidOLD  = 9999.0;
+    double f_mid;
+    double calculated_TB;
+
+
+    for (int i = 0; i < maxIterations; i++) {
+
+        molarMass = 0.5 * (lower + upper);
+        calculated_TB = characterization.getTBPModel().calcTB(molarMass * 1000, density);
+        f_mid = calculated_TB - TB;
+
+        if (Math.abs(f_mid) < tolerance) {
+            return calculatedMolarMass;
+        }
+
+        if (Math.abs(lower - upper) < tolerance) {
+            return calculatedMolarMass; // Return the midpoint as density
+        }
+
+        if (f_mid < 0) {
+            lower = molarMass;
+        } else {
+            upper = molarMass;
+        }
+
+        if ((Math.abs(f_mid) < Math.abs(fmidOLD))) {
+            fmidOLD = f_mid;
+            calculatedMolarMass = molarMass;
+        } 
+    }
+    return calculatedMolarMass;
+}
+
+  /**
+  * Add TBP fraction using density and boiling point, calculating molar mass.
+  */
+  @Override
+  public void addTBPfraction4(String componentName, double numberOfMoles, double molarMass, double density,
+      double boilingPoint) {
+    characterization.getTBPModel().setBoilingPoint(boilingPoint);   
+    addTBPfraction(componentName, numberOfMoles, molarMass, density);
+  }
+
   /** {@inheritDoc} */
   @Override
   public void deleteFluidPhase(int phaseNum) {