fuellib.fuel

class fuellib.fuel(name, decompName=None, fuelDataDir=None)

Bases: object

Class for handling group contribution calculations of thermodynamic and mixture properties.

Parameters:

  • name (str) – Name of the mixture as it appears in its gcData file.

  • decompName (str, optional) – Name of the groupDecomposition file if different from name. Defaults to None.

  • fuelDataDir (str, optional) – Directory where the fuel data is stored. If None, uses built-in embedded data.

__init__(name, decompName=None, fuelDataDir=None)

Initialize the fuel object and calculate GCM properties.

Parameters:

  • name (str) – Name of the mixture as it appears in its gcData file.

  • decompName (str, optional) – Name of the groupDecomposition file if different from name.

  • fuelDataDir (str, optional) – Directory where the fuel data is stored. If None, uses built-in embedded data.

Methods

Cl(T[, comp_idx])

Compute liquid mass specific heat capacity in J/kg/K at a given temperature.

Cp(T[, comp_idx])

Compute molar specific heat capacity at a given temperature.

X2Y(Xi)

Calculate the mass fractions from the mole fractions of each component.

Y2X(Yi)

Calculate the mole fractions from the mass fractions of each component.

__init__(name[, decompName, fuelDataDir])

Initialize the fuel object and calculate GCM properties.

density(T[, comp_idx])

Calculate the density of each component at temperature T.

diffusion_coeff(p, T[, sigma_gas, ...])

Compute diffusion coefficients using Lennard-Jones parameters.

latent_heat_vaporization(T[, comp_idx])

Calculate latent heat of vaporization adjusted for temperature.

mass2X(mass)

Calculate the mole fractions from the mass of each component.

mass2Y(mass)

Calculate the mass fractions from the mass of each component.

mean_molecular_weight(Yi)

Calculate the mean molecular weight of the mixture.

mixture_density(Yi, T)

Calculate mixture density at a given temperature.

mixture_dynamic_viscosity(Yi, T[, correlation])

Calculate dynamic viscosity of the mixture.

mixture_kinematic_viscosity(Yi, T[, correlation])

Calculate kinematic viscosity of the mixture.

mixture_surface_tension(Yi, T[, correlation])

Calculate surface tension of the mixture.

mixture_thermal_conductivity(Yi, T)

Calculate thermal conductivity of the mixture.

mixture_vapor_pressure(Yi, T[, correlation])

Calculate vapor pressure of the mixture.

mixture_vapor_pressure_antoine_coeffs(Yi[, ...])

Estimate Antoine coefficients for vapor pressure of the mixture.

molar_liquid_vol(T[, comp_idx])

Compute molar liquid volume with temperature correction.

psat(T[, comp_idx, correlation])

Compute saturated vapor pressure.

psat_antoine_coeffs([Tvals, units, correlation])

Estimate Antoine coefficients for vapor pressure of an individual compound.

surface_tension(T[, comp_idx, correlation])

Calculate surface tension of each compound at a given temperature.

thermal_conductivity(T[, comp_idx])

Calculate thermal conductivity at a given temperature.

viscosity_dynamic(T[, comp_idx])

Calculate liquid dynamic viscosity based on droplet temperature and density.

viscosity_kinematic(T[, comp_idx])

Calculate the viscosity using Dutt's equation.

Attributes

N_g1

N_g2

fuelDataDir

Root directory for fuel data (custom or embedded)

fuelDataGcDir

Directory containing GCxGC compositional data files

fuelDataDecompDir

Directory containing functional group decomposition files

fuelDataPropsDir

Directory containing experimental property data (may be None)

name

Name of the fuel/mixture

compounds

List of compound names in the mixture

formulas

Molecular formulas for each compound

Y_0

(num_compounds,)

Nij

(num_compounds, num_groups)

num_compounds

Number of compounds in the mixture

num_groups

Number of functional groups in the decomposition

MW

(num_compounds,)

Tc

(num_compounds,)

Pc

(num_compounds,)

Vc

(num_compounds,)

Tb

(num_compounds,)

Tm

(num_compounds,)

Hf

(num_compounds,)

Gf

(num_compounds,)

Hv_stp

(num_compounds,)

Lv_stp

(num_compounds,)

Cp_stp

(num_compounds,)

Vm_stp

(num_compounds,)

omega

(num_compounds,)

sigma

(num_compounds,)

epsilonByKB

(num_compounds,)

hc_type

Hydrocarbon types ("n-alkane", "iso-alkane", "cyclo-alkane", "aromatic", "alkene")

fam

aromatic, 2: cycloparaffin, 3: olefin)

nC

(num_compounds,)

nH

(num_compounds,)

pelephysics_keys

PelePhysics keys for each compound (if available)
Cl(T, comp_idx=None)

Compute liquid mass specific heat capacity in J/kg/K at a given temperature.

Parameters:

  • T (float) – Temperature in Kelvin.

  • comp_idx (int, optional) – Index of compound to calculate property for.

Returns:

Mass specific heat capacity in J/kg/K.

Return type:

np.ndarray

Cp(T, comp_idx=None)

Compute molar specific heat capacity at a given temperature.

Parameters:

  • T (float) – Temperature in Kelvin.

  • comp_idx (int, optional) – Index of compound to calculate property for.

Returns:

Molar specific heat capacity in J/mol/K.

Return type:

np.ndarray

Cp_stp: ndarray

(num_compounds,)

Type:

Molar specific heat at 298 K in J/mol/K. Shape

Gf: ndarray

(num_compounds,)

Type:

Gibbs free energy in J/mol. Shape

Hf: ndarray

(num_compounds,)

Type:

Enthalpy of formation in J/mol. Shape

Hv_stp: ndarray

(num_compounds,)

Type:

Enthalpy of vaporization at 298 K in J/mol. Shape

Lv_stp: ndarray

(num_compounds,)

Type:

Latent heat of vaporization at 298 K in J/kg. Shape

MW: ndarray

(num_compounds,)

Type:

Molecular weights in kg/mol. Shape

N_g1 = 78
N_g2 = 43
Nij: ndarray

(num_compounds, num_groups)

Type:

Functional group decomposition matrix. Shape

Pc: ndarray

(num_compounds,)

Type:

Critical pressures in Pa. Shape

Tb: ndarray

(num_compounds,)

Type:

Boiling temperatures in K. Shape

Tc: ndarray

(num_compounds,)

Type:

Critical temperatures in K. Shape

Tm: ndarray

(num_compounds,)

Type:

Melting temperatures in K. Shape

Vc: ndarray

(num_compounds,)

Type:

Critical volumes in m³/mol. Shape

Vm_stp: ndarray

(num_compounds,)

Type:

Molar liquid volume at 298 K in m³/mol. Shape

X2Y(Xi)

Calculate the mass fractions from the mole fractions of each component.

Parameters:

Xi (np.ndarray) – Mole fractions of each compound.

Returns:

Mass fractions of the compounds (shape: num_compounds,).

Return type:

np.ndarray

Y2X(Yi)

Calculate the mole fractions from the mass fractions of each component.

Parameters:

Yi (np.ndarray) – Mass fractions of each compound.

Returns:

Mole fractions of the compounds (shape: num_compounds,).

Return type:

np.ndarray

Y_0: ndarray

(num_compounds,)

Type:

Mass fractions of each compound. Shape

compounds: list

List of compound names in the mixture

density(T, comp_idx=None)

Calculate the density of each component at temperature T.

Parameters:

  • T (float) – Temperature of the mixture in Kelvin.

  • comp_idx (int, optional) – Index of compound to calculate property for.

Returns:

Density of each compound in kg/m^3.

Return type:

np.ndarray

epsilonByKB: ndarray

(num_compounds,)

Type:

Lennard-Jones well depths in K. Shape

fam: ndarray

aromatic, 2: cycloparaffin, 3: olefin)

Type:

Family codes for thermal conductivity (0

Type:

saturated, 1

formulas: ndarray

Molecular formulas for each compound

fuelDataDecompDir: str

Directory containing functional group decomposition files

fuelDataDir: str

Root directory for fuel data (custom or embedded)

fuelDataGcDir: str

Directory containing GCxGC compositional data files

fuelDataPropsDir: str

Directory containing experimental property data (may be None)

hc_type: ndarray

Hydrocarbon types (“n-alkane”, “iso-alkane”, “cyclo-alkane”, “aromatic”, “alkene”)

latent_heat_vaporization(T, comp_idx=None)

Calculate latent heat of vaporization adjusted for temperature.

Parameters:

  • T (float) – Temperature in Kelvin.

  • comp_idx (int, optional) – Index of compound to calculate property for.

Returns:

Latent heat of vaporization in J/kg.

Return type:

np.ndarray

mass2X(mass)

Calculate the mole fractions from the mass of each component.

Parameters:

mass (np.ndarray) – Mass of each compound.

Returns:

Mass fractions of the compounds (shape: num_compounds,).

Return type:

np.ndarray

mass2Y(mass)

Calculate the mass fractions from the mass of each component.

Parameters:

mass (np.ndarray) – Mass of each compound.

Returns:

Mass fractions of the compounds (shape: num_compounds,).

Return type:

np.ndarray

mean_molecular_weight(Yi)

Calculate the mean molecular weight of the mixture.

Parameters:

Yi (np.ndarray) – Mass fractions of each compound.

Returns:

Mean molecular weight of the mixture in kg/mol.

Return type:

float

mixture_density(Yi, T)

Calculate mixture density at a given temperature.

Parameters:

  • Yi (np.ndarray) – Mass fractions of each compound.

  • T (float) – Temperature in Kelvin.

Returns:

Mixture density in kg/m^3.

Return type:

float

mixture_dynamic_viscosity(Yi, T, correlation='Kendall-Monroe')

Calculate dynamic viscosity of the mixture.

Parameters:

  • Yi (np.ndarray) – Mass fractions of each compound.

  • T (float) – Temperature in Kelvin.

  • correlation (str, optional) – Mixing model (“Kendall-Monroe” or “Arrhenius”).

Returns:

Mixture dynamic viscosity in Pa*s.

Return type:

float

mixture_thermal_conductivity(Yi, T)

Calculate thermal conductivity of the mixture.

Parameters:

  • Yi (np.ndarray) – Mass fractions of each compound in the mixture.

  • T (float) – Temperature in Kelvin.

Returns:

Thermal conductivity in W/m/K.

Return type:

float

mixture_vapor_pressure(Yi, T, correlation='Lee-Kesler')

Calculate vapor pressure of the mixture.

Parameters:

  • Yi (np.ndarray) – Mass fractions of each compound in the mixture.

  • T (float) – Temperature in Kelvin.

  • correlation (str, optional) – Correlation method (“Ambrose-Walton” or “Lee-Kesler”).

Returns:

Mixture vapor pressure in Pa.

Return type:

float

mixture_vapor_pressure_antoine_coeffs(Yi, Tvals=None, units='mks', correlation='Lee-Kesler')

Estimate Antoine coefficients for vapor pressure of the mixture.

Parameters:

  • Yi (np.ndarray) – Mass fractions of each compound in the mixture.

  • Tvals (np.ndarray, optional) – Temperature range or nodes for Antoine fit in Kelvin (default [273.15, min(Tb)]).

  • units (str, optional) – Units for pressure in fit (“mks”, “cgs”, “bar”, “atm”)

  • correlation (str, optional) – Correlation method (“Ambrose-Walton” or “Lee-Kesler”).

Returns:

Coefficients A, B, C, D

Return type:

float

molar_liquid_vol(T, comp_idx=None)

Compute molar liquid volume with temperature correction.

Parameters:

  • T (float) – Temperature in Kelvin.

  • comp_idx (int, optional) – Index of compound to calculate property for.

Returns:

Molar liquid volume in m^3/mol.

Return type:

np.ndarray

nC: ndarray

(num_compounds,)

Type:

Carbon numbers. Shape

nH: ndarray

(num_compounds,)

Type:

Hydrogen numbers. Shape

name: str

Name of the fuel/mixture

num_compounds: int

Number of compounds in the mixture

num_groups: int

Number of functional groups in the decomposition

omega: ndarray

(num_compounds,)

Type:

Acentric factors. Shape

pelephysics_keys: ndarray

PelePhysics keys for each compound (if available)

psat_antoine_coeffs(Tvals=None, units='mks', correlation='Lee-Kesler')

Estimate Antoine coefficients for vapor pressure of an individual compound.

Parameters:

  • Tvals (np.ndarray, optional) – Temperature range or nodes for Antoine fit in Kelvin (default [273.15, Tb_i]).

  • units (str, optional) – Units for pressure in fit (“mks”, “cgs”, “bar”, “atm”)

  • correlation (str, optional) – Correlation method (“Ambrose-Walton” or “Lee-Kesler”).

Returns:

Coefficients A, B, C, D

Return type:

4 np.ndarrays

sigma: ndarray

(num_compounds,)

Type:

Lennard-Jones collision diameters in m. Shape