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However, when the ionic strength is changed the measured equilibrium constant will also change, so there is a need to estimate individual (single ion) activity coefficients. Debye–Hückel theory provides a means to do this, but it is accurate only at very low concentrations. Hence the need for an extension to Debye–Hückel theory.
The classical model identifies three main types of chemical bonds — ionic, covalent, and metallic — distinguished by the degree of charge separation between participating atoms. [3] The characteristics of the bond formed can be predicted by the properties of constituent atoms, namely electronegativity.
Besides the well-known Pitzer-like equations, there is a simple and easy-to-use semi-empirical model, which is called the three-characteristic-parameter correlation (TCPC) model. It was first proposed by Lin et al. [22] It is a combination of the Pitzer long-range interaction and short-range solvation effect: ln γ = ln γ PDH + ln γ SV
Notable analytical approaches include hydrodynamics, [12] kinetic theory, and non-equilibrium statistical physics. Numerical studies mainly involve self-propelled-particles models, [ 13 ] [ 14 ] making use of agent-based models such as molecular dynamics algorithms or lattice-gas models , [ 15 ] as well as computational studies of hydrodynamic ...
The Debye–Hückel theory was proposed by Peter Debye and Erich Hückel as a theoretical explanation for departures from ideality in solutions of electrolytes and plasmas. [1] It is a linearized Poisson–Boltzmann model, which assumes an extremely simplified model of electrolyte solution but nevertheless gave accurate predictions of mean activity coefficients for ions in dilute solution.
In chemistry, ion association is a chemical reaction whereby ions of opposite electric charge come together in solution to form a distinct chemical entity. [1] [2] Ion associates are classified, according to the number of ions that associate with each other, as ion pairs, ion triplets, etc. Ion pairs are also classified according to the nature of the interaction as contact, solvent-shared or ...
Associative ionization is a gas phase reaction in which two atoms or molecules interact to form a single product ion. [4]+ + + where species A with excess internal energy (indicated by the asterisk) interacts with B to form the ion AB +.
Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking situations).