A method for the accurate and smooth approximation of standard thermodynamic functions
A method is proposed for the calculation of approximations of standard thermodynamic functions. The method is consistent with the physical properties of standard thermodynamic functions. This means that the approximation functions are, in contrast to the hitherto used approximations, continuous and smooth in every temperature interval in which no phase transformations take place. The calculation algorithm was implemented by the SmoothSTF program in the C++ language which is part of this paper. Program summary Program title: SmoothSTF Catalogue identifier: AENH_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AENH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3807 No. of bytes in distributed program, including test data, etc.: 131965 Distribution format: tar.gz Programming language: C++. Computer: Any computer with gcc version 4.3.2 compiler. Operating system: Debian GNU Linux 6.0. The program can be run in operating systems in which the gcc compiler can be installed, see http://gcc.gnu.org/install/specific.html. RAM: 256 MB are sufficient for the table of standard thermodynamic functions with 500 lines Classification: 4.9. Nature of problem: Standard thermodynamic functions (STF) of individual substances are given by thermal capacity at constant pressure, entropy and enthalpy. STF are continuous and smooth in every temperature interval in which no phase transformations take place. The temperature dependence of STF as expressed by the table of its values is for further application approximated by temperature functions. In the paper, a method is proposed for calculating approximation functions which, in contrast to the hitherto used approximations, are continuous and smooth in every temperature interval. Solution method: The approximation functions are determined by coefficients that are calculated by the least square method coupled with meeting the conditions set (calculation of minimum with equality constraints). To calculate the coefficients the values of STF derivatives with respect to temperature must be available in addition to the table of STF values. The values of the derivatives are established using cubic splines and the derivative of the Lagrange interpolation polynomial. Restrictions: The program was tested and is used on the assumption that the upper bound of the temperature interval in which the approximation is being performed does not exceed 50 kK. This value is sufficient in the thermal plasma field. For temperatures higher than 50 kK the calculation might entail difficulties, which could however be removed by calculating with higher than double precision. Additional comments: The program package includes a README file and input and output files for a test suite. Running time: A few seconds, if the approximation is being determined in the maximum interval, i.e. from ambient temperature to 50 kK. (C) 2012 Elsevier B.V. All rights reserved.
standard thermodynamic functions thermal plasma algorithms for functional approximation atomic and molecular physics