The solute-solvent and the solvent-solvent interaction potentials are assumed to be given by Lennard-Jones potential. The Lennard-Jones interaction parameters for dissimilar solvent (i) and solute (/ ) spheres are estimated from those of the interaction of similar spheres through the combining rule ey = ( ,/ ,y) 2 and oi = (tr,-,- + ojj)/2 [121, 124]. [Pg.176]

Fig. 12.2. Potential of mean force fV for two different solute-solvent diameters. Rough estimates of the effective elastic collision diameters of iodine in inert solvents can be obtained from the known Lennard-Jones o parameters. The mean force potential is also compared with the Morse potential, K |

The form of the potential for the system under study was discussed in many publications [28,202,207,208]. Effective pair potentials are widely used in theoretical estimates and numerical calculations. When a many-particle interatomic potential is taken into account, the quantitative description of experimental data improves. For example, the consideration of three-body interactions along with two-particle interactions made it possible to quantitatively describe the stratification curve for interstitial hydrogen in palladium [209]. Let us describe the pair interaction of all the components (hydrogen and metal atoms in the a. and (j phases) by the Lennard Jones potential cpy(ry) = 4 zi [(ff )12- / )6], where Sy and ai are the parameters of the corresponding potentials. All the distances ry, are considered within c.s. of radius r (1 < r < R), where R is the largest radius of the radii of interaction Ry between atoms / and /). [Pg.422]

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