ERROR neqsim.thermo.component.ComponentEos - error occured in Electrolyte-CPA-EoS

[s1ntecs]

Hi!

For some reason, an error occurs with the components I’ve entered. Could you please help me understand why this happens? When using the components from the example, this error does not occur.

import numpy as np
import matplotlib.pyplot as plt
import pandas

from neqsim.thermo import fluid, TPflash
from neqsim.thermo.thermoTools import calcIonComposition, printFrame, hydt

minPressure = 50.0
maxPressure = 150.0

nitrogen = 1.0
CO2 = 1.1
methane = 1210.13983
ethane = 73.25489415
propane = 109.5828633
water = 2.920302
Naplus = 25.00
Clminus = 25.00
i_butane = 27.46730242

fluid1 = fluid('Electrolyte-CPA-EoS')

fluid1.addComponent("methane", methane, "kg/sec")
fluid1.addComponent("nitrogen", nitrogen, "kg/sec")
fluid1.addComponent("ethane", ethane, "kg/sec")
fluid1.addComponent("propane", propane, "kg/sec")
fluid1.addComponent("water", water, "kg/sec")
fluid1.addComponent("Na+", Naplus, "kg/sec")
fluid1.addComponent("Cl-", Clminus, "kg/sec")
fluid1.addComponent("i-butane", i_butane, "kg/sec")
fluid1.addComponent("n-butane", 11.83937477, "kg/sec")
fluid1.addComponent("i-pentane", 11.7400061, "kg/sec")
fluid1.addComponent("n-pentane", 1.450351338, "kg/sec")
fluid1.addComponent("n-hexane", 48.99835601, "kg/sec")
fluid1.addComponent("Ba++", 0.00, "kg/sec")


fluid1.setMixingRule(10)

TPflash(fluid1)
ionCompResults = calcIonComposition(fluid1)

printFrame(fluid1)
print("Composition of aqueous phase:")
print(pandas.DataFrame(ionCompResults).to_markdown(index=False))

fluid1.setHydrateCheck(True)
fluid1.setTemperature(280.0)


def hydrateEqTemp(pressure):
    fluid1.setPressure(pressure)
    hydt(fluid1)
    return fluid1.getTemperature('C')


pressure = np.arange(minPressure, maxPressure, 10.0)
temperature = [hydrateEqTemp(P) for P in pressure]
print("part1")
plt.plot(temperature, pressure)
plt.xlabel('Temperature [C]')
plt.ylabel('Pressure [bara]')
plt.title('hydrate equilibrium temperature (water with salt)')
plt.show()

My error

15:17:57.817 [main] ERROR neqsim.thermo.component.ComponentEos - error occured
java.lang.NullPointerException: Cannot load from object array because "this.this$0.wijCalcOrFitted" is null
        at neqsim.thermo.mixingRule.EosMixingRules$ElectrolyteMixRule.calcWij(EosMixingRules.java:1928) ~[?:?]
        at neqsim.thermo.mixingRule.EosMixingRules$ElectrolyteMixRule.<init>(EosMixingRules.java:1916) ~[?:?]
        at neqsim.thermo.mixingRule.EosMixingRules.getElectrolyteMixingRule(EosMixingRules.java:2551) ~[?:?]
        at neqsim.thermo.phase.PhaseModifiedFurstElectrolyteEos.init(PhaseModifiedFurstElectrolyteEos.java:99) ~[?:?]
        at neqsim.thermo.phase.PhaseElectrolyteCPA.init(PhaseElectrolyteCPA.java:185) ~[?:?]
        at neqsim.thermo.component.ComponentSolid.setSolidRefFluidPhase(ComponentSolid.java:258) [?:?]
        at neqsim.thermo.phase.PhaseSolid.setSolidRefFluidPhase(PhaseSolid.java:85) [?:?]
        at neqsim.thermo.system.SystemThermo.addHydratePhase(SystemThermo.java:552) [?:?]
        at neqsim.thermo.system.SystemThermo.setHydrateCheck(SystemThermo.java:4403) [?:?]
15:17:57.870 [main] ERROR neqsim.thermo.component.ComponentEos - error occured
java.lang.NullPointerException: Cannot load from object array because "this.this$0.wijCalcOrFitted" is null
        at neqsim.thermo.mixingRule.EosMixingRules$ElectrolyteMixRule.calcWij(EosMixingRules.java:1928) ~[?:?]
        at neqsim.thermo.mixingRule.EosMixingRules$ElectrolyteMixRule.<init>(EosMixingRules.java:1916) ~[?:?]
        at neqsim.thermo.mixingRule.EosMixingRules.getElectrolyteMixingRule(EosMixingRules.java:2551) ~[?:?]
        at neqsim.thermo.phase.PhaseModifiedFurstElectrolyteEos.init(PhaseModifiedFurstElectrolyteEos.java:99) ~[?:?]
        at neqsim.thermo.phase.PhaseElectrolyteCPA.init(PhaseElectrolyteCPA.java:185) ~[?:?]
        at neqsim.thermo.component.ComponentSolid.setSolidRefFluidPhase(ComponentSolid.java:258) [?:?]
        at neqsim.thermo.phase.PhaseSolid.setSolidRefFluidPhase(PhaseSolid.java:85) [?:?]
        at neqsim.thermo.system.SystemThermo.addHydratePhase(SystemThermo.java:552) [?:?]
        at neqsim.thermo.system.SystemThermo.setHydrateCheck(SystemThermo.java:4403) [?:?]
Traceback (most recent call last):
  File "ThermodynamicOperations.java", line 1186, in neqsim.thermodynamicOperations.ThermodynamicOperations.hydrateFormationTemperature
Exception: Java Exception

The above exception was the direct cause of the following exception:

Traceback (most recent call last):
  File "/other_tools/test_salts.py", line 58, in <module>
    temperature = [hydrateEqTemp(P) for P in pressure]
  File "/other_tools/test_salts.py", line 58, in <listcomp>
    temperature = [hydrateEqTemp(P) for P in pressure]
  File "/other_tools/test_salts.py", line 53, in hydrateEqTemp
    hydt(fluid1)
  File "/.pyenv/versions/3.10.7/lib/python3.10/site-packages/neqsim/thermo/thermoTools.py", line 923, in hydt
    testFlash.hydrateFormationTemperature(type)
java.lang.java.lang.NullPointerException: java.lang.NullPointerException: Cannot invoke "org.ejml.simple.SimpleMatrix.scale(double)" because "ans" is null

[EvenSol]

I made a few changes to the fluid, and it seems to help:
https://colab.research.google.com/drive/1B675zS9pCo2dkdC82jdNXSMkHMTDfPp3#scrollTo=AJOD8Y-1WYLD