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In theoretical chemistry, Specific ion Interaction Theory (SIT theory) is a theory used to estimate single-ion activity coefficients in electrolyte solutions at relatively high concentrations. [ 1 ] [ 2 ] It does so by taking into consideration interaction coefficients between the various ions present in solution.
Definition Named after Field of application Activity coefficient = chemistry (Proportion of "active" molecules or atoms) Arrhenius number = Svante Arrhenius: chemistry (ratio of activation energy to thermal energy) [1]
Semi-empirical quantum chemistry methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite methods Quantum Monte Carlo: Density functional theory; Time-dependent density functional theory Thomas–Fermi model Orbital-free density functional theory
where A and B are reactants C is a product a, b, and c are stoichiometric coefficients,. the reaction rate is often found to have the form: = [] [] Here is the reaction rate constant that depends on temperature, and [A] and [B] are the molar concentrations of substances A and B in moles per unit volume of solution, assuming the reaction is taking place throughout the volume of the ...
Scatchard [10] extended the theory to allow the interaction coefficients to vary with ionic strength. Note that the second form of Brønsted's equation is an expression for the osmotic coefficient. Measurement of osmotic coefficients provides one means for determining mean activity coefficients.
The relative activity of a species i, denoted a i, is defined [4] [5] as: = where μ i is the (molar) chemical potential of the species i under the conditions of interest, μ o i is the (molar) chemical potential of that species under some defined set of standard conditions, R is the gas constant, T is the thermodynamic temperature and e is the exponential constant.
UNIFAC uses the functional groups present on the molecules that make up the liquid mixture to calculate activity coefficients. By using interactions for each of the functional groups present on the molecules, as well as some binary interaction coefficients, the activity of each of the solutions can be calculated.
The RF Toolbox add-on to MATLAB [26] and several books (for example "Network scattering parameters" [27]) use this last definition, so caution is necessary. The "From S to T" and "From T to S" paragraphs in this article are based on the first definition. Adaptation to the second definition is trivial (interchanging T11 for T22, and T12 for T21 ...