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DEVELOPMENT OF THERMODYNAMIC DATABASES FOR RESEARCH OF MULTICOMPONENT NATURAL AND TECHNOLOGICAL SYSTEMS AND PROCESSES
Abstract
The developed bank ASTIOB of the coordinated thermodynamic information consists of five databases пїЅ 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 ? f o H298 and Gibbs energy ? f o G298 of formation, entropy S o 298 , and also for each of phase (agregate or structural) states - appropriate binary index, enthalpy ?tr T o H of polymorphic or agregate (solid - liquid) transformation, temperature interval of existence for this state and equation coefficients for temperature dependence of isobar capacity C T P o ( ) . 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 thatпїЅ 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.
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