The present discussion of continuum modeling of dynamic fracture is not an exhaustive review. Rather, it points out the variety of approaches which have been, and are still being, pursued to provide methods for calculating dynamic fracture phenomena. Such work is still quite active and considerable effort [Pg.312]

Within the framework of the same dielectric continuum model for the solvent, the Gibbs free energy of solvation of an ion of radius and charge may be estimated by calculating the electrostatic work done when hypothetically charging a sphere at constant radius from q = 0 q = This yields the Bom equation [13] [Pg.836]

Qiu D, P S Shenl F P HoUinger and W C Still 1997. The GB/SA Continuum Model for Solvation. / Fast Anal5dical Method for the Calculation of Approximate Bom Radii. Journal of Physical Chcniistr 101 3005-3014. [Pg.653]

The integral equation method is free of the disadvantages of the continuum model and simulation techniques mentioned in the foregoing, and it gives a microscopic picture of the solvent effect within a reasonable computational time. Since details of the RISM-SCF/ MCSCF method are discussed in the following section we here briefly sketch the reference interaction site model (RISM) theory. [Pg.419]

Mineva T, Russo N and Sicilia E 1998 Solvation effects on reaction profiles by the polarizable continuum model coupled with Gaussian density functional method J. Oomp. Ohem. 19 290-9 [Pg.864]

Van der Zwan G and Hynes J T 1982 Dynamical polar solvent effects on solution reactions A simple continuum model J. Chem. Phys. 76 2993-3001 [Pg.866]

The most accurate calculations are those that use a layer of explicit solvent molecules surrounded, in turn, by a continuum model. This adds the additional [Pg.212]

Although the continuum model of the ion could be analyzed by Gauss law together with spherical symmetry, in order to treat more general continuum models of electrostatics such as solvated proteins we need to consider media that have a position-specific permittivity e(r). For these a more general variant of Poisson s equation holds [Pg.94]

Constanciel R and R Contreras 1984. Self-Consistent Field Theory of Solvent Effects Representation by Continuum Models - Introduction of Desolvation Contribution. Theoretica Chimica Acta 65 1-11. [Pg.650]

Claverie P, J P Daudey, J Lmglet, B Pullman, D Piazzola and M J Huron 1978. Studies of Solvent Effects. I. Discrete, Continuum and Discrete-Continuum Models and Their Comparison for Some Simple Cases NH, CH3OH and substituted NH4. Journal of Physical Chemistry 82 405-418. [Pg.650]

We recently proposed a new method referred to as RISM-SCF/MCSCF based on the ab initio electronic structure theory and the integral equation theory of molecular liquids (RISM). Ten-no et al. [12,13] proposed the original RISM-SCF method in 1993. The basic idea of the method is to replace the reaction field in the continuum models with a microscopic expression in terms of the site-site radial distribution functions between solute and solvent, which can be calculated from the RISM theory. Exploiting the microscopic reaction field, the Fock operator of a molecule in solution can be expressed by [Pg.420]

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