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Charge interaction with

Substantial work has been done on self-cross-linking rubber blends where two elastomers with opposite ionic charges interact with each other and form cross-links and in the process provide high level of compatibility. [Pg.301]

Coulomb s law describes the charge-charge interaction energy (Equation 15). It is used in MM3 for the calculation of two charges interacting with one another. This term is used to calculate ionic interactions. The variables qA and qB are the formal charges on atoms A and B, respectively. The distance between the two atoms is r, and the dielectric constant is D. [Pg.48]

Detailed discussion of shock interactions between multiple underwater charges, interactions with the surface or with solid obstructions are beyond the scope of this article. Only a cursory overview of these phenomena will be presented... [Pg.98]

Methods based on the solvent reaction field philosophy differ mainly in (i) the cavity shape, and (ii) the way the charge interaction with the medium is calculated. The cavity is differently defined in the various versions of models it may be a sphere, an ellipsoid or a more complicated shape following the surface of the molecule. The cavity should not contain the solvent molecules, but it contains within its boundaries the solute charge distribution. [Pg.130]

The applications of continuum models to the study of solvent induced changes of the shielding constant are numerous. Solvent reaction field calculations differ mainly in the level of theory of the quantum mechanical treatment, the method used for the gauge invariance problem in the calculations of the shielding constants and the approaches used for the calculations of the charge interaction with the medium. [Pg.134]

Daggett, V. D., Kollman, P. A. and Kuntz, I. D. (1989) Free energy perturbation calculations of charge interactions with the helix dipole, Chemica Scripta. 29A, 205-215. [Pg.195]

In the water trimer induction nonadditivity provides a dominant contribution, which effectively overshadows all the other terms. Its mechanism is simple. For instance, in a cyclic water trimer the multipoles of A inductively alter the multipoles at B, which, in turn, inductively alter the multipoles at C, which then alter those on A, and so on, until the self-consistency is reached. Various formulations of this simple model were implemented in the simulations since the 1970s [84-87,63,64,50]. To include the many-body induction effects of point charges interacting with a set of polarizable atomic centers the following classical electrostatics equation is solved iteratively... [Pg.695]

As may be seen from Table 21.8, the sulfuric acid hydrates are highly polar that implies [34-38] their active involvement in the strong dipole-charge interaction with atmospheric ions and substantial enhancement in nucleation rates due to the dipole-charge interaction. Further work is needed in order to quantify the effect of other atmospheric molecules and molecular clusters on ion nucleation rates. [Pg.471]


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