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They can be used to calculate mixed ion activity coefficients and water activities in solutions of high ionic strength for which the Debye–Hückel theory is no longer adequate. They are more rigorous than the equations of specific ion interaction theory (SIT theory), but Pitzer parameters are more difficult to determine experimentally than ...
Detailed water models predict the occurrence of water clusters, as configurations of water molecules whose total energy is a local minimum. [6] [7] [8] Of particular interest are the cyclic clusters (H 2 O) n; these have been predicted to exist for n = 3 to 60. [9] [10] [11] At low temperatures, nearly 50% of water molecules are included in ...
VLE of the mixture of chloroform and methanol plus NRTL fit and extrapolation to different pressures. The non-random two-liquid model [1] (abbreviated NRTL model) is an activity coefficient model introduced by Renon and Prausnitz in 1968 that correlates the activity coefficients of a compound with its mole fractions in the liquid phase concerned.
A water model is defined by its geometry, together with other parameters such as the atomic charges and Lennard-Jones parameters. In computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent, often using molecular dynamics or Monte Carlo methods.
The kinetic theory of gases allows accurate calculation of the temperature-variation of gaseous viscosity. The theoretical basis of the kinetic theory is given by the Boltzmann equation and Chapman–Enskog theory, which allow accurate statistical modeling of molecular trajectories.
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.
Temperature is the driving force, entropy is the associated displacement, and the two form a pair of conjugate variables. The temperature/entropy pair of conjugate variables is the only heat term; the other terms are essentially all various forms of work.
The number of adatoms present on a surface is temperature dependent. The relationship between the surface adatom concentration and the temperature at equilibrium is described by equation 4, where n 0 is the total number of surface sites per unit area: