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ThermophysicalData[Chemicals]

  

Property

  

access thermodynamic data

 

Calling Sequence

Parameters

Options

Description

Examples

References

Compatibility

Calling Sequence

Property(output, species, inputopts, opts)

Parameters

output

-

symbol or string for the desired output quantity

species

-

symbol or string representing the required chemical

inputopts

-

(optional) equation of the form s=value, where s is temperature, "temperature", T or "T"

opts

-

(optional) one of more options, as described below

Options

• 

useunits : true or false show the output with units

• 

explicit : true or false show the output in polynomial form

Description

• 

The Property function returns the thermodynamic data defined in McBride et al. (2002) and data on the molar Gibbs free energy of formation that is derived from it.

• 

The data returned is at the standard state.

– 

If species is a gas, the standard state is 1 bar.

– 

If species is crystalline or liquid, the standard state is 1 atm.

• 

The output parameter is one of Hmolar, Smolar, Cpmolar, MolarMass,  HeatOfFormation or Comments. It can be given as a symbol or a string. Refer to the tables below for alternative names that are accepted by this command.

• 

If output is Hmolar, Gmolar, Smolar or Cpmolar, then an equation of the form temperature=value needs to be supplied.

– 

temperature can be replaced by "temperature", T or "T".

– 

value can be a name, a numeric value, or a numeric value with a unit of K .

– 

If value is a name and explicit is false (the default), then the unevaluated function is returned.

– 

If value is a name and explicit=true or explicit is specified, then an expression in value is returned. The expression is an empirical correlation for output as defined in McBride et al. (2002), or data on the molar Gibbs free energy of formation that is derived from such correlations.

– 

If value is numeric, then it is assumed to be the temperature in Kelvin.

– 

If value is numeric with a unit of K or if useunit=true or useunit is specified, then the result returned by Property will have a unit. No other temperature unit apart from K can be used.

– 

This table describes the results returned by the Property command.

Output

Quantity

Unit of Returned Value

Hmolar, HMOLAR, molar_specific_enthalpy, molarspecificenthalpy

Molar enthalpy

J/mol

Gmolar, GMOLAR, molar_gibbs_free_energy_of_formation, molargibbsfreeenergyofformation

Molar Gibbs free energy of formation

J/mol

Smolar, SMOLAR, molar_specific_entropy, molarspecificentropy

Molar entropy

J/mol/K

Cpmolar, CPMOLAR, molar_specific_constant_pressure_specific_heat, molarspecificconstantpressurespecificheat

Molar heat capacity at constant pressure

J/mol/K

• 

If output is MolarMass or HeatOfFormation, then the following is true.

– 

If the option useunit has the value true, the result returned by the Property command will have a unit.

– 

This table describes the data returned by the Property command.

Output

Quantity

Unit of Returned Value

MolarMass, M, MOLARMASS, MOLAR_MASS, MOLEMASS, molar_mass, molemass

Molar mass

g/mol

HeatOfFormation

Heat of formation at 298.15

J/mol

• 

If output is Comments then additional information (as defined in McBride et al., 2002) about the chemical is returned.

Examples

withThermophysicalData:-Chemicals

GetSpecies,Property

(1)

Determine the enthalpy of CO2 with and without units

PropertyHmolar,CO2,temperature=300

−393441.2212

(2)

PropertyHmolar,CO2,temperature=300UnitK

393441.2212Jmol

(3)

Determine the molecular weight of CO2 with and without units

PropertyMolarMass,CO2

44.0095000

(4)

PropertyMolarMass,CO2,useunits

44.0095000gmol

(5)

Return an empirical correlation for the molar enthalpy of CO2

PropertyHmolar,CO2,temperature=T,explicit

8.314510T49436.50540T2626.4116010lnTT+5.301725240+0.001251906908T7.091029093×10−8T21.922497195×10−10T3+5.699355602×10−14T445281.98460T200.000T1000.000117696.2419T21788.791477lnTT+8.2915231900.00004611578390T+1.621225627×10−9T24.727633280×10−13T3+1.266007318×10−16T439083.50590T1000.000<T6000.0001.544423287×109T2+1.016847056×106lnTT256.1405230+0.01684700540T7.270614457×10−7T2+1.747855210×10−11T31.768470300×10−16T48.043214510×106T6000.000<T20000.000undefinedotherwise

(6)

Given an enthalpy, backsolve for the temperature

fsolvePropertyHmolar&comma;CO2&comma;temperature=T=393811.1213UnitJmol&comma;T=280UnitK

289.9999991K

(7)

Calculate the Gibbs Energy of Formation of ammonia at 298.15 K, given the reaction N2g&plus;3H2g2NH3g

withUnitsSimple&colon;

Temperature

T298.15UnitK

T298.15K

(8)

Enthalpy

h_N2PropertyHmolar&comma;N2&comma;temperature=T&semi;h_H2PropertyHmolar&comma;H2&comma;temperature=T&semi;h_NH3PropertyHmolar&comma;NH3&comma;temperature=T

h_N29.915884626×10−6Jmol

h_H24.957942313×10−6Jmol

h_NH345940.00004Jmol

(9)

Entropy

s_N2PropertySmolar&comma;N2&comma;temperature=T&semi;s_H2PropertySmolar&comma;H2&comma;temperature=T&semi;s_NH3PropertySmolar&comma;NH3&comma;temperature=T

s_N2191.6097115JmolK

s_H2130.6810143JmolK

s_NH3192.7702891JmolK

(10)

Change in enthalpy and entropy per mole of NH3

DeltaH0.52h_NH3h_N23h_H2&semi;DeltaS0.52s_NH3s_N23s_H2

DeltaH45940.00004Jmol

DeltaS99.05608810JmolK

(11)

Hence the Gibbs Energy of Formation

DeltaGDeltaHDeltaST

DeltaG16406.42737Jmol

(12)

convertDeltaG&comma;units&comma;kJmol

16.40642737kJmol

(13)

Verification:

PropertyGmolar&comma;NH3&comma;temperature=T&comma;useunits

16406.42732Jmol

(14)

References

  

McBride, Bonnie J.; Zehe, Michael J.; and Gordon, Sanford. NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species; 2002; https://www.grc.nasa.gov/WWW/CEAWeb/TP-2002-21556.htm (6 Dec 2017).

Compatibility

• 

The ThermophysicalData:-Chemicals:-Property command was introduced in Maple 2018.

• 

For more information on Maple 2018 changes, see Updates in Maple 2018.

• 

The ThermophysicalData:-Chemicals:-Property command was updated in Maple 2022.

• 

The output option was updated in Maple 2022.

See Also

ThermophysicalData

ThermophysicalData/Chemicals/ChemicalNames

ThermophysicalData/Chemicals/GetSpecies