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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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References16
Géber, R., Gömze, A.L. Modelling of flow properties of asphalt mastics. Materials Science Forum Vol. 752 (2013) pp. 209-216.
Gömze, A.L., Gömze, L.N. Ceramic based lightweight composites with extreme dynamic strength. Materials Science and Engineering 47 (2013) 012033
Olekhnovich, R.O., Glazacheva, E.N., Uspenskii, A.B., Slobodov, A.A., Uspenskaya, M.V., Investigation of hydrogel on the base the phosphorus-containing acrylic copolymer for use in agriculture, International Multidisciplinary Scientific GeoConference Surveying Geology and Mining Ecology Management, SGEM, 2 (3), 2015, pp. 207-214
Uspenskaya, M.V., Sirotinkin, N.V., Masik, I.V., Composites based on vinyl tetrazole-acrylate copolymers and hollow glass spheres, Russian Journal of Applied Chemistry, 77 (10), 2004, pp. 1704-1707
Smith W.R. Computational aspects of chemical equilibrium in complex systems, in: Theor. Chem. Adv. Perspect. N.Y., Academic Press, 2003, V. 28. P. 185–259.
Slobodov A.A. Calculation of phase-chemical transformations in multicomponent systems of various nature on the basis of thermodynamic databank ASTIB. XIV Int. Conf. Chem. Thermod., Russia: Abstracts. – St. Petersburg, 2002 – P. 471–472.
Ball J.W., Nordstrom D.K. User's manual for WATEQ4F with revised thermodynamic data base and test cases for calculating speciation of major, trace and redox elements in natural waters, U.S. Geolog. Surv. Rep. 91–183. – 1991. – 189 p.
Chase M.W. Jr. (Ed.) NIST-JANAF Thermochemical Tables: Part I, II, J. Phys. Chem. Ref. Data: Monograph No. 9 – N.Y.: NSRDS.
Ralys R.V., Uspenskiy A.A., Slobodov A.A. Deriving properties of low-volatile substances from isothermal evaporation curves // J. Non-Equilibrium Thermodynamics. – 2016. – V.41, N 1. – P.3-11.
B. Leach (Ed) Catalysis in Industry , 1986. V.1. 324 p.
Slobodov A., Uspenskiy An., Ralys R., Kremnev D. Thermodynamic modelling of phase-chemical transformations as the method for study of rheological properties of substances // Építőanyag – Journal of Silicate Based and Composite Materials, Vol.67, No.4 (2015), P.159–163.
Suvorov, S.A.;Slobodov, A.A.;Bocharov, S.V.;Borzov, D.N.;Matuzenko, M.Yu.Thermodynamic Simulation of the Behavior of a Carbonized Refractory.Refractories and Industrial Ceramics.2003, V.44. N2. P.84-88.
Veiko, V.P.;Slobodov, A.A.;Odintsova, G.V. Availability of Methods of Chemical Thermodynamics and Kinetics for the Analysis of Chemical Transformations on Metal Surfaces under Pulsed Laser Action. Laser Physics.2013, V.23. N 6.P.066001.
Kritskii, V.G.;Slobodov, A.A. Predicting Growth of Deposits on Fuel Assemblies of VVER-440 Reactors. Thermal Engineering.2009, V.56.№ 5.P.387-389.
T.V. Voronina, A.A. Slobodov Spectroscopic and thermodynamic study of heavy water // Journal of Optical Technology. - 2011. - Vol. 78. - № 3. - Pp. 156-160.
Slobodov A., Uspenskiy Al., Yavshits S., Mischenko A. Applicability of thermodynamic modelling of phase-chemical composition and rheological properties for multi-component natural and technological objects // Építőanyag – Journal of Silicate Based and Composite Materials, Vol.67, No.4 (2015), P.164–167.
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