Properties file
When processing adsorption data, molecular properties are required for preforming most
calculations. These molecular properties are usually stored in a properties file,
which is then provided to the configuration file using the key word
ADSORBATE_DATA_FILE
. Properties files follow the same structure as configuration
files, and are usually saved using the .prop
file extension.
ADSORBATE_DATA_FILE
(default: None, type: String)
The path towards the file that contains the molecular properties. This keyword
accepts only one argument. If the argument provided is local, the program will
search its internal library for pre-made properties file based on the argument
given to the ADSORBATE
keyword.
The interpreter allows for one or more keywords to be skipped inside the properties files. Should that happen, individual warnings are raised during the run for each individual missing keyword. Moreover, if one of the missing keywords is required for calculations, the program will fail.
The following keywords should be provided, in no particular order, inside the properties files:
NAME
(default: None, type: String)
The name of the molecule for which the properties are provided. This string is not used in the code and is only provided for readability reasons.
MOLECULAR_MASS
(default: None, type: Float)
The molecular mass of the molecule in g/mol. This value is used for unit conversion.
PRESSURE_CRITICAL
(default: None, type: Float)
The pressure at the critical point in MPa. This value is used in most saturation pressure models.
TEMPERATURE_CRITICAL
(default: None, type: Float)
The temperature at the critical point in K. This value is used in most saturation pressure models.
TEMPERATURE_BOILING
(default: None, type: Float)
The temperature at the boiling point in K. This value is used in some saturation pressure models and most density models.
DENSITY_BOILING
(default: None, type: Float)
The density at the boiling point in kg/m3. This value is used in most density models.
ACENTRIC_FACTOR
(default: None, type: Float)
The acentric factor of the molecule. This value is used in the Peng-Robinson equation, PRSV, and PRSV2.
PRSV_KAPPA1
(default: None, type: Float)
The first fitting parameter of the PRSV and PRSV2 equations. A list of given values can be found in PRSV: An improved peng—Robinson equation of state for pure compounds and mixtures by R. Stryjek and J. H. Vera.
PRSV_KAPPA2
(default: None, type: Float)
The second fitting parameter of the PRSV2 equation. A list of given values can be found in PRSV2: A cubic equation of state for accurate vapor—liquid equilibria calculations by R. Stryjek and J. H. Vera.
PRSV_KAPPA3
(default: None, type: Float)
The third fitting parameter of the PRSV2 equation. A list of given values can be found in PRSV2: A cubic equation of state for accurate vapor—liquid equilibria calculations by R. Stryjek and J. H. Vera.