# rmgpy.thermo.NASA¶

class rmgpy.thermo.NASA(polynomials=None, Tmin=None, Tmax=None, E0=None, Cp0=None, CpInf=None, label='', comment='')

A heat capacity model based on a set of one, two, or three NASAPolynomial objects. The attributes are:

Attribute

Description

polynomials

The list of NASA polynomials to use in this model

Tmin

The minimum temperature in K at which the model is valid, or zero if unknown or undefined

Tmax

The maximum temperature in K at which the model is valid, or zero if unknown or undefined

E0

The energy at zero Kelvin (including zero point energy)

comment

Information about the model (e.g. its source)

The NASA polynomial is another representation of the heat capacity, enthalpy, and entropy using seven or nine coefficients $$\mathbf{a} = \left[a_{-2}\ a_{-1}\ a_0\ a_1\ a_2\ a_3\ a_4\ a_5\ a_6 \right]$$. The relevant thermodynamic parameters are evaluated via the expressions

$\frac{C_\mathrm{p}(T)}{R} = a_{-2} T^{-2} + a_{-1} T^{-1} + a_0 + a_1 T + a_2 T^2 + a_3 T^3 + a_4 T^4$
$\frac{H(T)}{RT} = - a_{-2} T^{-2} + a_{-1} T^{-1} \ln T + a_0 + \frac{1}{2} a_1 T + \frac{1}{3} a_2 T^2 + \frac{1}{4} a_3 T^3 + \frac{1}{5} a_4 T^4 + \frac{a_5}{T}$
$\frac{S(T)}{R} = -\frac{1}{2} a_{-2} T^{-2} - a_{-1} T^{-1} + a_0 \ln T + a_1 T + \frac{1}{2} a_2 T^2 + \frac{1}{3} a_3 T^3 + \frac{1}{4} a_4 T^4 + a_6$

In the seven-coefficient version, $$a_{-2} = a_{-1} = 0$$.

As simple polynomial expressions, the NASA polynomial is faster to evaluate when compared to the Wilhoit model; however, it does not have the nice physical behavior of the Wilhoit representation. Often multiple NASA polynomials are used to accurately represent the thermodynamics of a system over a wide temperature range.

Cp0

The heat capacity at zero temperature.

CpInf

The heat capacity at infinite temperature.

E0

The ground state energy (J/mol) at zero Kelvin, including zero point energy, or None if not yet specified.

Tmax

The maximum temperature at which the model is valid, or None if not defined.

Tmin

The minimum temperature at which the model is valid, or None if not defined.

as_dict(self) dict

A helper function for YAML dumping

change_base_enthalpy(self, double deltaH) NASA

Add deltaH in J/mol to the base enthalpy of formation H298 and return the modified NASA object.

change_base_entropy(self, double deltaS) NASA

Add deltaS in J/molK to the base entropy of formation S298 and return the modified NASA object

comment

unicode

Type:

comment

discrepancy(self, HeatCapacityModel other) double

Return some measure of how dissimilar self is from other.

The measure is arbitrary, but hopefully useful for sorting purposes. Discrepancy of 0 means they are identical

get_enthalpy(self, double T) double

Return the enthalpy $$H(T)$$ in J/mol at the specified temperature T in K.

get_entropy(self, double T) double

Return the entropy $$S(T)$$ in J/mol*K at the specified temperature T in K.

get_free_energy(self, double T) double

Return the Gibbs free energy $$G(T)$$ in J/mol at the specified temperature T in K.

get_heat_capacity(self, double T) double

Return the constant-pressure heat capacity $$C_\mathrm{p}(T)$$ in J/mol*K at the specified temperature T in K.

is_identical_to(self, HeatCapacityModel other) bool

Returns True if self and other report very similar thermo values for heat capacity, enthalpy, entropy, and free energy over a wide range of temperatures, or False otherwise.

is_similar_to(self, HeatCapacityModel other) bool

Returns True if self and other report similar thermo values for heat capacity, enthalpy, entropy, and free energy over a wide range of temperatures, or False otherwise.

is_temperature_valid(self, double T) bool

Return True if the temperature T in K is within the valid temperature range of the thermodynamic data, or False if not. If the minimum and maximum temperature are not defined, True is returned.

label

unicode

Type:

label

make_object(self, dict data, dict class_dict)

A helper function for constructing objects from a dictionary (used when loading YAML files)

Parameters:
• data (dict) – The dictionary representation of the object

• class_dict (dict) – A mapping of class names to the classes themselves

Returns:

None

poly1

rmgpy.thermo.nasa.NASAPolynomial

Type:

poly1

poly2

rmgpy.thermo.nasa.NASAPolynomial

Type:

poly2

poly3

rmgpy.thermo.nasa.NASAPolynomial

Type:

poly3

polynomials

The set of one, two, or three NASA polynomials.

select_polynomial(self, double T)
to_cantera(self)

Return the cantera equivalent NasaPoly2 object from this NASA object.

to_thermo_data(self)

Convert the NASAPolynomial model to a ThermoData object.

If Cp0 and CpInf are omitted or 0, they are None in the returned ThermoData.

to_wilhoit(self)

Convert a MultiNASA object multiNASA to a Wilhoit object. You must specify the linearity of the molecule linear, the number of vibrational modes Nfreq, and the number of hindered rotor modes Nrotors so the algorithm can determine the appropriate heat capacity limits at zero and infinite temperature.

Here is an example of a NASA entry:

    entry(
index = 2,
label = "octane",
molecule =
"""
1 C 0 {2,S}
2 C 0 {1,S} {3,S}
3 C 0 {2,S} {4,S}
4 C 0 {3,S} {5,S}
5 C 0 {4,S} {6,S}
6 C 0 {5,S} {7,S}
7 C 0 {6,S} {8,S}
8 C 0 {7,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[1.25245480E+01,-1.01018826E-02,2.21992610E-04,-2.84863722E-07,1.12410138E-10,-2.98434398E+04,-1.97109989E+01], Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[2.09430708E+01,4.41691018E-02,-1.53261633E-05,2.30544803E-09,-1.29765727E-13,-3.55755088E+04,-8.10637726E+01], Tmin=(1000,'K'), Tmax=(6000,'K')),
],
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
reference = Reference(authors=["check on burcat"], title='burcat', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"),
referenceType = "review",
shortDesc = u"""""",
longDesc =
u"""

""",
)