Thermoprobe

Thermoprobe is a program for calculating the thermodynamic properties of pure species at a given temperature or for a mixture at a given temperature, pressure and composition. The program evaluates these properties using the NASA polynomials. For further details, please refer to the library section on thermodynamic properties

Running the code

The code is invoked by using the following method.

ReactionEngine.thermoprobe — Method

thermoprobe(inputfile::AbstractString, libdir::AbstractString)

input_file : Input xml file (String)
lib_dir : The directory where the data files are present. In the present version, the data files are present in the lib directory within the test folder. The user must specify the relative path to the lib directory. The name of the lib directory need not be "lib"

source

On the Julia REPL

julia>using ReactionEngine
julia>thermoprobe("thermo_probe.xml","../lib/")

Input file

The method takes two arguments input_path and lib_dir. The input_files specifies the input XML file and lib_dir speficies the path to the data files folder where therm.dat is present. The structure of the XML input file is shown below.

<?xml version="1.0" encoding="ISO-8859-1"?>
<thermo_probe>
    <gasphase>CH4 CO CO2 H2 H2O O2 N2</gasphase>
    <massfractions>CH4=0.2,H2O=0.4,N2=0.4</massfractions>
    <T>298.15</T>
    <p>1e5</p>
</thermo_probe>

The meaning of different XML tags is explained below.

<thermo_probe> : tag specifying the model
<gasphase> : list of gas-phase species. The species names must be separated by white spaces or tab
<massfractions> : mass fractions of the gas-phase species. Instead of mass fractions, mole fractions may also be specified. In that case, the tag must be <molefractions>. You must ensure that the sum of mass or mole fractions specified is unity. There are no internal checks to ascertain this.
<T>: Temperature in K
<p> : Pressure in Pa

Output

The code does not generate any file output. An example of terminal output that thermoprobe generates is shown below.

Thermodynamic properties of pure species at 298.15(K) and 100000.0(Pa)

Species          Enthalpy(J/mol)         Entropy(J/mol-K)        cp(J/mol-K)

CH4              -7.4600e+04             +1.8637e+02             3.5691e+01 
CO               -1.1053e+05             +1.9766e+02             2.9141e+01 
CO2              -3.9351e+05             +2.1379e+02             3.7135e+01 
H2               +1.3282e-05             +1.3068e+02             2.8836e+01 
H2O              -2.4182e+05             +1.8883e+02             3.3588e+01 
O2               +1.6343e-05             +2.0515e+02             2.9378e+01 
N2               +1.4299e+00             +1.9151e+02             2.9071e+01 

Mixture properties

Enthalpy (J/mol): -1.286916e+05 
Specific Heat (J/mol-K): 1.889851e+02 
Gibbs free energy (J/mol): -1.876808e+05