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Chemical process systems analysis using thermodynamic balance equations with entropy generation

Computers & Chemical Engineering, 2017
Abstract Systematic analyses of chemical process systems with steady-state balance equations for Material, Energy and Entropy can yield insights about energy efficiency and property model consistency, with entropy generation being the indicator quantity.
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New three-parameter empirical extension of the arrhenius equation suitable for the precise evaluation of pseudo-thermodynamic activation parameters in chemical kinetics

Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 1978
An empirical extension of the logarithmic form of the classical Arrhenius equation is written as a simple three-parameter equation which fits precise experimental data on the variation of rate-constant with temperature better than any three-parameter extension of the Arrhenius equation yet proposed.The proposed equation has been compared with the three
Paul A. Adams   +3 more
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The Problem of Accuracy in Numerics and Thermodynamics at the Solution of the Hypersonic Boundary Layer Equations Including Chemical Reactions

1979
The necessity of an error control at very complicated problems is discussed. The way to control the numerical error for the difference method is shown up. The influence of the inaccuracy of the thermodynamic coefficients and of different chemical models for air is demonstrated for the hypersonic boundary layer.
W. Schönauer, H.-G. Däubler, G. Glotz
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Chemical process systems analysis using thermodynamic balance equations with entropy generation. Revaluation and extension

Computers & Chemical Engineering, 2018
Abstract Modeling inconsistencies exhibited in previous work (O'Connell, 2017) associated with post-combustion methanolamine (MEA) and ammonia (NH 3 ) absorption processes have been revealed. The origin of the problem was that entropies for ionic reactions were not evaluated from input model equilibrium constants regressed from data.
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Study of tert -butyl bromide hydrolysis in the 1-propanol/water system using the fundamental thermodynamic equation of chemical reactivity

Physical Chemistry Chemical Physics
Transition state in a binary solvent with a composition gradient solvation shell.
Floyd L. Wiseman, Dane W. Scott
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The Thermodynamic Treatment of Chemical Equilibria in Systems Composed of Real Gases. I. An Approximate Equation for the Mass Action Function Applied to the Existing Data on the Haber Equilibrium

Physical Review, 1930
All of the equilibrium data on the ammonia synthesis reaction, which cover an extreme temperature range of from 325\ifmmode^\circ\else\textdegree\fi{} to 952\ifmmode^\circ\else\textdegree\fi{}C and an extreme pressure range (at some temperatures) of from 10 to 1000 atmospheres, are correlated with the compressibility and heat capacity data on the pure ...
Louis J. Gillespie, James A. Beattie
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Application of a Chemical Thermodynamic Model to the Gibbs Free Energy of Aqueous Electrolyte Solutions. New Equations for the Activity and Osmotic Coefficients

Australian Journal of Chemistry, 1991
The chemical thermodynamic (CT) model, based on the extended Tait equation, has been applied to the Gibbs free energy of aqueous solutions of sodium chloride and potassium chloride at 25°C. Equations for the activity and osmotic coefficients were derived.
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The Operational Basis and Mathematical Derivation of the Gibbs Differential Equation, Which is the Fundamental Equation of Chemical Thermodynamics

1981
The basic thermodynamic relations for systems of variable composition were first derived by J. Willard Gibbs in his memoir entitled On the Equilibrium of Heterogeneous Substances (1874–1878). From the differential equation expressing the relation between the energy, the entropy, and the masses of the components of a homogeneous system of variable ...
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I. Combinatorial Theory of Nonlinear Graphs, Applied to the Virial Equation of State. II. Chemical Thermodynamics of Open Systems

1969
PART I: By extension of the concept of a linear graph, as a topological configuration of vertexes with lines (2-bonds) connecting certain pairs of them, a nonlinear graph is defined to include also associations of certain triplets of the vertexes, or 3-bonds, representable by topological "areas" of triangles; quadruplets, or 4-bonds, by "volumes" of ...
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The Entropy and Thermodynamic Potentials of Real Gases and Mixtures of Real Gases and a Mass Action Law for Chemical Reaction Between Real Gases: II. Integrated Equations

Physical Review, 1928
The general thermodynamic equations derived in the first paper are integrated by means of a new equation of state for gas mixtures. Thus the energy, heat content, entropy and thermodynamic potentials ${F}_{V,T}$ and ${F}_{p,T}$ of a mixture of real gases, and the chemical potential and fugacity of a gas in a mixture are expressed as integrated ...
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