Computational Aspects of Chemical Equilibrium in Complex Systems

Smith, William R.

doi:10.1016/b978-0-12-681905-2.50010-4

Cited by 17 publications

(8 citation statements)

References 65 publications

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“…One can find sufficiently practical solutions either to some or all the problems defined above in the works [1]- [3], [6], [7]. It is worthwhile to mention remarkable peculiarities and difficulties of the research, which are characteristic of water systems, e.g.…”

Section: Main Problems and Their Solutionmentioning

confidence: 99%

“…Because P, T are intensive variables and is the intensive one, a number of moles and chemical potentials of substances defining component and phase composition define Gibbs energy. The problem to find all the physical-chemical transformations reduces to the following constrained optimization problem [1]- [3]:…”

Section: Thermodynamic Description and Definition Of Activity Coefficmentioning

confidence: 99%

“…Therefore, when one performs physical-chemical research of such systems, or solves fundamental and practical problems, the methods of modern thermodynamics [1]- [3] turn out to be correct and potentially very efficient approach. Moreover, even when one deals with non-equilibrium states and processes, mere knowledge of equilibrium properties, e.g.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Thermodynamic Modeling of Phase-Chemical Transformations and Equilibrium in Multicomponent Natural and Industrial Waters

Slobodov¹,

Uspenskiy²,

Yavshits³

et al. 2017

Computational and Experimental Methods in Multiphase and Complex Flow IX

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The behavior of the water carrier used in nuclear energy plants has been studied using the method of thermodynamic modeling. The problem of chemical deactivation of the equipment from corrosive deposits in the form of iron oxides and hydroxides has been solved. The proposed method for the calculation of activity coefficients and the extrapolation of thermodynamic properties of the solution components into the high-temperature region provides correctness and effectiveness of our computations and modeling. As a result, basic chemical and phase transformations occurring in the wide composition and temperature (298-623 K) range have been defined. In addition, all chemical forms in the solution and the solubility of corrosion products have been obtained. These results were useful for finding the optimal conditions for chemical equipment deactivation and improvement of the ecology and radiation situation.

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Section: Main Problems and Their Solutionmentioning

confidence: 99%

Section: Thermodynamic Description and Definition Of Activity Coefficmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Thermodynamic Modeling of Phase-Chemical Transformations and Equilibrium in Multicomponent Natural and Industrial Waters

Slobodov¹,

Uspenskiy²,

Yavshits³

et al. 2017

Computational and Experimental Methods in Multiphase and Complex Flow IX

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“…Analysis of available literature [1][2][3][4][5][6] shows that both of the convergence problems are far from a good solution, despite the variety of methods being offered to date.…”

Section: Thermodynamic Modelling Proceduresmentioning

confidence: 99%

“…In other words, the rheology (structural-mechanical) properties of a substance are uniquely determined by its phasechemical state, peculiarities of its formation, the nature of the interparticle phase and chemical interactions in the bulk material, etc. [1,2].…”

Section: Formulation Of the Problemmentioning

confidence: 99%

Thermodynamic modelling of phase-chemical transformations as the method for study of rheological properties of substances

Slobodov¹,

Uspenskiy²,

Ralys³

et al. 2015

Epitoanyag - JSBCM

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theoretical methods for describing, modelling and calculation of phase-chemical transformations without limitations on numbers of components and phases has been developed with the aim of predicting, evaluating and optimizing the rheological properties of substances and materials, based on extreme thermodynamic functions principle (maximum entropy, minimum free energy, etc.). these methods and databases were implemented in the software-information complex Astics for thermodynamic simulation and calculation of phase-chemical transformations in multi-component engineering systems of different nature. the high effectiveness of the approach is illustrated by results obtained for various natural and engineering systems and processesmineral, rock, geochemical, silicate, glass, etc.

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Retention of some non‐mercurial fungicides in paint films

Hughes

Taylor

Thamaung

1983

J. Chem. Tech. Biotechnol.

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The fungicides, 3,5‐dimethyltetrahydro‐1,3,5‐thiadiazine‐2‐thione (DTTT) and 4‐tolyldiiodomethylsulphone (TDMS) have been prepared labelled with 14C and incorporated into polyvinylacetate emulsion (PVA), styrene/acrylic emulsion (acrylic) or alkyd gloss (alkyd) paints. Test plates prepared from these paints have been exposed in both tropical and temperate conditions and losses of fungicides have been followed radiometrically. In outdoor conditions, DTTT is rapidly lost from all the paints. Indoors, DTTT is retained well (50% after 150 days) only by alkyd paint. TDMS is well retained in indoor conditions by all the paints. Outdoors however, retention in PVA and acrylic films is less than 50% after 150 days and is poorer in tropical conditions. About 90% of the TDMS is retained in alkyd films for an indefinite period in temperate conditions: in tropical conditions, 80% is retained after 150 days. Comparisons of losses from paint films of mercurial and non‐mercurial fungicides show that TDMS is a satisfactory substitute for the more commonly used mercurials.

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Computational Aspects of Chemical Equilibrium in Complex Systems

Cited by 17 publications

References 65 publications

Thermodynamic Modeling of Phase-Chemical Transformations and Equilibrium in Multicomponent Natural and Industrial Waters

Thermodynamic Modeling of Phase-Chemical Transformations and Equilibrium in Multicomponent Natural and Industrial Waters

Thermodynamic modelling of phase-chemical transformations as the method for study of rheological properties of substances

Retention of some non‐mercurial fungicides in paint films

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