NASA Polynomial representation of molecular specific heats

Wang, Rong; Balciunaite, Ugne; Chen, Juncai; Cheng, Yuan; Owens, Alec; Tennyson, Jonathan

doi:10.1016/j.jqsrt.2023.108617

Cited by 14 publications

(4 citation statements)

References 47 publications

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“…The simplicity of 7-Coefficient polynomials makes them highly practical for engineers when applying thermodynamic data in simulations and calculations for chemical kinetics, phase equilibrium, 52 and heat transfer simulations. 53 This simplicity not only streamlines the process but also broadens accessibility to a wider audience. The key parameter in these environments is C p (T), which represents the temperature-dependent specific heat at constant pressure.…”

Section: Nasa 7-coefficient Polynomials Parameterizationmentioning

confidence: 98%

“…In addition, it is possible to extend the NASA polynomial representation to incorporate temperature-dependent entropy S 0 (T) and enthalpy of formation Δ f H 0 . 53 Overall, the conversion of thermodynamic coefficients into NASA 7-Coefficient polynomials enhances the accessibility and usability of the data, rendering it a valuable resource for both fundamental research and industrial applications.…”

Section: Nasa 7-coefficient Polynomials Parameterizationmentioning

confidence: 99%

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Thermodynamic properties calculations of Cu‐based species

Yousuf,

Arshad,

Tian

2024

Int J of Chemical Kinetics

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This work focuses on the thermodynamic property calculations of seven copper‐based species, namely copper, copper oxide, copper hydroxide, copper nitrate, and copper hydroxide nitrate. The structures of these species were optimized to achieve stable geometries. The density functional theory (DFT) calculations were employed to obtain various thermodynamic properties such as entropy, enthalpy, Gibbs free energy, and heat capacity at constant pressure. A comparative investigation was performed on the temperature‐dependent behavior of key thermodynamic parameters. Species characterized by a higher quantity of atoms tend to demonstrate elevated thermodynamic properties. Copper and copper hydroxide nitrate had higher thermodynamic values than their oxides and other counterparts. It should be noted that the thermodynamic properties of copper hydroxide nitrate were newly computed, and the results showed that the thermodynamic values of the compound structure were higher than their crystalline counterparts. Moreover, due to the large structure size and solid phase, these thermodynamic values exhibited discrepancies with previously calculated computational and experimental values. The thermodynamic property values that depended on temperature were transformed into NASA 7‐Coefficient polynomials parameterization. The newly determined thermodynamic data and polynomials provide valuable insights into the thermodynamic behavior of copper‐based species. It will help better understand their surface sites and different crystalline structures. Such data can be used to better understand a variety of industrial processes, including combustion, gasification, chemical synthesis, and further to enhance efficiency, reduce costs, and minimize hazardous environmental emissions.

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Section: Nasa 7-coefficient Polynomials Parameterizationmentioning

confidence: 98%

Section: Nasa 7-coefficient Polynomials Parameterizationmentioning

confidence: 99%

Thermodynamic properties calculations of Cu‐based species

Yousuf,

Arshad,

Tian

2024

Int J of Chemical Kinetics

View full text Add to dashboard Cite

show abstract

“…Similarly, the influence of variable specific heat is signficant in combustion, where temperature predictions are necessary to determine chemical reaction rates and other quantities of interest [3,4]. The NASA polynomials are frequently employed in computational simulations to model these variable specific heat gases, which are a function of temperature only [3,[5][6][7]. One challenge when using NASA polynomials is determining the temperature 𝑇 given the static enthalpy ℎ calculated from the energy balance.…”

Section: Nomenclaturementioning

confidence: 99%

“…While the function in equation ( 11) is not a polynomial, it is commonly referred to as such [7]. The process described in Section I will be used here to derive the coefficients 𝑐 4 , 𝑐 3 , 𝑐 2 , 𝑐 1 , and 𝑐 0 .…”

Section: B 9-coefficient Nasa Polynomialmentioning

confidence: 99%