On approximation of the heat capacity of substances in the gaseous state
Development of thermodynamic property databases and thermodynamic modeling algorithms require thermodynamic functions of substances presented in a functional form. In this paper we consider substances in the gaseous state only. The most known methods for approximating dependences of the thermodynami...
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| Published in | Journal of mathematical chemistry Vol. 55; no. 8; pp. 1683 - 1697 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
Cham
Springer International Publishing
01.09.2017
Springer Nature B.V |
| Subjects | |
| Online Access | Get full text |
| ISSN | 0259-9791 1572-8897 |
| DOI | 10.1007/s10910-017-0755-7 |
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| Abstract | Development of thermodynamic property databases and thermodynamic modeling algorithms require thermodynamic functions of substances presented in a functional form. In this paper we consider substances in the gaseous state only. The most known methods for approximating dependences of the thermodynamic functions on temperature are overviewed. An algorithm is proposed to fit the heat capacity with polynomials splitting the temperature range into intervals where the interval number and boundaries are optimized with respect to a given maximum approximation error. This algorithm is used in the IVTANTHERMO project and the corresponding thermodynamic modeling code. |
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| AbstractList | Development of thermodynamic property databases and thermodynamic modeling algorithms require thermodynamic functions of substances presented in a functional form. In this paper we consider substances in the gaseous state only. The most known methods for approximating dependences of the thermodynamic functions on temperature are overviewed. An algorithm is proposed to fit the heat capacity with polynomials splitting the temperature range into intervals where the interval number and boundaries are optimized with respect to a given maximum approximation error. This algorithm is used in the IVTANTHERMO project and the corresponding thermodynamic modeling code. |
| Author | Belov, G. V. Sineva, M. A. Aristova, N. M. Morozov, I. V. |
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| Cites_doi | 10.1134/S0036023613120061 10.1016/S0364-5916(99)00023-1 10.1021/je000236i 10.1021/ja02210a002 10.1016/j.calphad.2015.08.006 10.1016/j.cpc.2012.08.015 10.1007/BF01584232 10.1021/je400316m 10.1016/j.nucengdes.2014.05.038 10.1016/j.calphad.2016.09.001 10.1021/ja01347a029 |
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| References | Haskell, Hanson (CR20) 1981; 21 CR19 Mamedov (CR5) 2014; 276 CR7 CR17 Gurvich, Veitz (CR16) 1989 CR14 Lewis, Randall (CR11) 1923 CR13 CR22 Bychinskii, Tupitsyn, Mukhetdinova, Chudnenko, Fomichev, Krenev (CR18) 2013; 58 CR21 Roslyakova, Sundman, Dette, Zhang (CR2) 2016; 55 Coufal (CR6) 2013; 184 Belov, Iorish, Yungman (CR1) 1999; 23 Maier, Kelly (CR12) 1932; 54 Voronin, Kutsenok (CR4) 2013; 58 Danzig, Thapa (CR9) 1997 Pavlů, Řehák, Vřešt’ál, Šob (CR3) 2015; 51 Press, Teukolsky, Vetterling, Flannery (CR8) 2007 Lewis, Randall (CR10) 1912; 34 Linstrom, Mallard (CR15) 2001; 46 755_CR21 WH Press (755_CR8) 2007 755_CR22 GN Lewis (755_CR10) 1912; 34 GN Lewis (755_CR11) 1923 CG Maier (755_CR12) 1932; 54 I Roslyakova (755_CR2) 2016; 55 GF Voronin (755_CR4) 2013; 58 755_CR19 BF Mamedov (755_CR5) 2014; 276 755_CR17 755_CR14 J Pavlů (755_CR3) 2015; 51 LV Gurvich (755_CR16) 1989 755_CR13 PJ Linstrom (755_CR15) 2001; 46 O Coufal (755_CR6) 2013; 184 GV Belov (755_CR1) 1999; 23 KH Haskell (755_CR20) 1981; 21 755_CR7 GB Danzig (755_CR9) 1997 VA Bychinskii (755_CR18) 2013; 58 |
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| SubjectTerms | Algorithms Approximation Chemistry Chemistry and Materials Science Functions (mathematics) Math. Applications in Chemistry Mathematical analysis Mathematical models Original Paper Physical Chemistry Polynomials Specific heat Theoretical and Computational Chemistry Thermodynamic models |
| Title | On approximation of the heat capacity of substances in the gaseous state |
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