DBPapers
DOI: 10.5593/sgem2017/42/S17.026

DEVELOPMENT OF THERMODYNAMIC DATABASES FOR RESEARCH OF MULTICOMPONENT NATURAL AND TECHNOLOGICAL SYSTEMS AND PROCESSES

A. Slobodov, A. Uspenskii, R. Olekhnovich, A. Evdokimov, D. Kremnev
Tuesday 12 September 2017 by Libadmin2017

References: 17th International Multidisciplinary Scientific GeoConference SGEM 2017, www.sgem.org, SGEM2017 Conference Proceedings, ISBN 978-619-7408-07-2 / ISSN 1314-2704, 29 June - 5 July, 2017, Vol. 17, Issue 42, 199-206 pp, DOI: 10.5593/sgem2017/42/S17.026

ABSTRACT

The developed bank ASTIOB of the coordinated thermodynamic information consists of five databases – for inorganic and organic individual (including unstechiometric) condensed compounds and gases, and components of aqueous solutions. For each of the condensed substances is given its chemical formula, standard enthalpy Δ f H⁰₂₉₈ and Gibbs energy Δ f G⁰₂₉₈ of formation, entropy S⁰₂₉₈ , and also for each of phase (agregate or structural) states - appropriate binary index, enthalpy ΔtrH⁰T of polymorphic or agregate (solid - liquid) transformation, temperature interval of existence for this state and equation coefficients for temperature dependence of isobar capacity C⁰P(T).

For elements "of gas bases" (inorganic and organic ones) the structure of the data becomes simpler (at the expense of absence of phase transitions).

In a basis "of water base" - standard meanings of stability constants and enthalpy for complex compounds of all basic types. Besides of that¸ it includes the standard thermal constants of key substances - for nucleuses and ligands, forming complexes.

Mathematical device of orthogonal functions attraction at examination of thermodynamic information has allowed to increase sharply reliability and completeness of thermodynamic functions description.

Is shown high (in comparison with known development) completeness, reliability and coordination of the bases information for databank ASTIOB. Its program "support" provides effective search and analysis of the required thermodynamic data.

The developed methods and databases were checked on many test both real natural and industrial (aqueous, geology, phosphor, heat- and fire-resistant, glass-forming, polymer etc.) systems. It is shown, that the databank ASTIOB surpasses most widely widespread other similar developments in reliability of received thermodynamic modelling results.

Keywords: modelling, database, thermodynamic, programming, technology