Modeling nature interactions, defined

Of these, the most extensive use is to identify adsorbed molecules and molecular intermediates on metal single-crystal surfaces. On these well-defined surfaces, a wealth of information can be gained about adlayers, including the nature of the surface chemical bond, molecular structural determination and geometrical orientation, evidence for surface-site specificity, and lateral (adsorbate-adsorbate) interactions. Adsorption and reaction processes in model studies relevant to heterogeneous catalysis, materials science, electrochemistry, and microelectronics device failure and fabrication have been studied by this technique. 

The calculation of electrostatic interactions in FF-based tribological simulations also requires care. The typical model used in tribological simulations consists of two surfaces separated by a fluid, with the whole system subject to periodic boundary conditions (PBCs). If we define the system such that the surfaces extend in the x — y plane, it seems only natural to apply PBCs in these two dimensions. Flowever, care must be taken when treating the third dimension z, which lies normal to the surfaces. Specifically, one must ensure that the length of the simulation cell in the z direction is large enough to leave... 

Once we have specified the indices of nonbonded interactions, we should define the models which can be used for the identification of the nature of a given nonbonded interaction and its influence upon molecular structure. Specifically, we distinguish the following two models ... 

Given the character of the water-water interaction, particularly its strength, directionality and saturability, it is tempting to formulate a lattice model, or a cell model, of the liquid. In such models, local structure is the most important of the factors determining equilibrium properties. This structure appears when the molecular motion is defined relative to the vertices of a virtual lattice that spans the volume occupied by the liquid. In general, the translational motion of a molecule is either suppressed completely (static lattice model), or confined to the interior of a small region defined by repulsive interactions with surrounding molecules (cell model). Clearly, the nature of these models is such that they describe best those properties which are structure determined, and describe poorly those properties which, in some sense, depend on the breakdown of positional and orientational correlations between molecules. 

In molecular crystals, the relative importance of the electrostatic, repulsive, and van de Waals interactions is strongly dependent on the nature of the molecule. Nevertheless, in many studies the lattice energy of molecular crystals is simply evaluated with the exp-6 model of Eq. (9.45), which in principle accounts for the van der Waals and repulsive interaction only. As underlined by Desiraju (1989), this formalism may give an approximate description, but it ignores many structure-defining interactions which are electrostatic in nature. The electrostatic interactions have a much more complex angular dependence than the pairwise atom-atom potential functions, and are thus important in defining the structure that actually occurs. 

---