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Chemistry for Sustainable Development

2004 year, number 6

One of the Aspects of Chemical and Thermodynamic Simulation in Solving the Complex Problems of Description of the States of Water Systems

V. I. Belevantsev1, V. I. Malkova1, A. P. Ryzhikh1, B. S. Smolyakov1 and G. N. Anoshin2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences,
Pr. Akademika Lavrentyeva 3, Novosibirsk 630090 (Russia), E-mail: L311@che.nsk.su
2Trofimuk United Institute of Geology, Geophysics, and Mineralogy,
Siberian Branch of the Russian Academy of Sciences,
Pr. Akademika Koptyuga 3, Novosibirsk 630090 (Russia), E-mail: anosh@uiggm.nsc.ru
Pages: 731-741

Abstract

The generalized approach and methodology of formulating and solving a series of direct problems of chemical equilibrium aimed at estimating the real state of substances in aqueous solutions as subsystems of natural and technological water is presented. A minimal set of the key terms is outlined in brief (locality and partial character of equilibrium, physicochemical decomposition, initial system, system under investigation and so on); these terms are necessary to master the approach and the procedure, and also to use correctly the corresponding results in solving the complex problems connected with the description of the state of water systems. Examples of two implementations (estimation of the consumption and evolution of carbon dioxide during photosynthesis, breathing of hydrobionts, oxidative destruction of organic matter in surface water, partial analysis of the local states of mercury in the environment) illustrate the technology of applying this approach and the procedures, and also their self-descriptiveness. Specific results obtained within these examples are of independent interest.