Solution theory modeling

Equation 1 has proved to be a better predictor of the equilibrium which exists between monomer and micelles for mixed surfactant systems than is the regular solution theory model. It also predicts well the mixture CMC and shows the heat of mixing to be smaller than that predicted by the regular solution theory in agreement with the experiment (13). The purpose of this paper is to further explore... 

This expanded liquid EOS model in conjunction with the regular solution theory model predicted the solute solubilities of naphthalene and phenanthrene in toluene with CO2 reasonably well at both high and low pressures (56). 

Using conformal solution theory models for the prediction of mixture thermodynamic behavior is becoming increasingly popular for industrial calculations. The attractiveness of the conformal solution approach stems largely from the fact that it is faster computationally than purely theoretical methods and yet has a sufficiently good basis in theory to allow extension to complex molecular interactions (e.g., multipole, dispersion, and steric effects), which would be difficult using purely empirical methods. 

The width at half height, A hh, of the voltammetric peak shown in Fig. II.l.lO (for both the adsorption and the thin layer case) can be determined as AFhh = 3.53 RT) / nF) = 90.6 mV for a one-electron process at 25°C [54]. For the case of strongly adsorbed systems, any deviation from the ideal or Langmurian case of no interaction between individual redox centres on the electrode surface manifests itself as a change of AEhh. Interpretations based on regular solution theory models have been suggested to account for non-ideal behaviour [55]. Of course, departure from reversibility also leads to changes in wave shape as a function of scan rate [56]. Further mechanistic details for the case of surface-confined reactions have been discussed [57]. 

Fluctuation Solution Theory Modeling of Pure Component and Mixture... 

FLUCTUATION SOLUTION THEORY MODELING OF PURE COMPONENT AND MIXTURE DENSITY DEPENDENCES ON PRESSURE AND COMPOSITION... 

FLUCTUATION SOLUTION THEORY MODELING OF PHASE EQUILIBRIA INVOLVING DILUTE SOLUTIONS... 

FIGURE 4.9 CMCs in binary anionic/nonionic mixtures of SDS and QE4. The data are fitted to the regular solution theory model with p = -3.1, and the dashed line is the prediction from ideal solution theory. Reprinted with permission from Holland [Holland and Rubingh (1982)]. Copyright 1982 American Chemical Society. 

Thomas-Alyea KE, Newman J, Chen G, Richardson TJ (2004) A concentrated solution theory model of transport in solid-polymer-electrolyte fuel cells. J Electrochem Soc 151 A509... 

Gamba, G., et al.. Adsorbed solution theory models for multicomponent adsorption equilibria, AIChE J., 35(6). 959-966(1989). 

Shi, W. and Maginn, E.J., Molecular simulation and regular solution theory modelling of pure and mixed gas absorption in the ionic liquid l-n-hejq l-3-methylimidazolium bis(Trifluoromethylsulfonyl)amide ([hmim][Tf2N]), J. Phys. Chem. B112,16710-16720 (2008). 

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