Computational library for chemical thermodynamics and phase equilibrium calculation. Multiphysics and standalone estimations of chemical state and constitutive and transport properties.
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Possible Issue with precision on inclusion of elements in system #145
Describe the bug
I'm running a stand alone calculation using the MSTDB V2.0 for fluorides. I'll attach the input file. When I have large amounts of base salt elements (e+4) and very diffuse amounts of corrosion or fission products (e-5), Thermochimica will not include the small element amounts in the output in any phases or even in the system output section.
To Reproduce
To reproduce run the testFlibe.ti setting Iodine to some value (e-5) or smaller and it will not show up in the calculations. Set to some value (e-4) and it will show up in the solution output.
Input
Please see testFlibe.ti input. For some reason it won't let me upload a .ti file. Please see text input below.
! Configuration variables:
temperature unit = K
pressure unit = Pa
mass unit = moles
data file = data/MSTDB-TC_V2.0_Fluoride_8-0.dat
! Specify output and debug modes:
print mode = 2
! Set up calculation list
nEl = 16
iEl = 3 4 9 11 19 20 28 37 53 55 57 58 60 90 92 94
nCalc = 1
1066.46 73193.23 36338.4 17895.5 74099.6 0.0 0.0 0.0 16628.8 0.0 0.0000445 0.11899 0.0 0.0 0.0 0.0 492.5 0.0
Expected behavior
After talking with Parikshit we were hoping to understand if this is a natural limitation, or definitely an issue - and how to resolve this for looking at say corrosion products or diffuse species in the system.
System (please complete the following information):
Shows up on stand alone calculations on linux using standard build compilers and Parikshit's Thermochimica version wrapped in MOOSE as well.
Describe the bug I'm running a stand alone calculation using the MSTDB V2.0 for fluorides. I'll attach the input file. When I have large amounts of base salt elements (e+4) and very diffuse amounts of corrosion or fission products (e-5), Thermochimica will not include the small element amounts in the output in any phases or even in the system output section.
To Reproduce To reproduce run the testFlibe.ti setting Iodine to some value (e-5) or smaller and it will not show up in the calculations. Set to some value (e-4) and it will show up in the solution output.
Input Please see testFlibe.ti input. For some reason it won't let me upload a .ti file. Please see text input below.
Expected behavior After talking with Parikshit we were hoping to understand if this is a natural limitation, or definitely an issue - and how to resolve this for looking at say corrosion products or diffuse species in the system.
System (please complete the following information): Shows up on stand alone calculations on linux using standard build compilers and Parikshit's Thermochimica version wrapped in MOOSE as well.