Interaction size-dependent

Brus L E 1984 Electron-electron and electron-hole Interactions In small semiconductor crystallites the size dependence of the lowest excited electronic state J. Chem. Phys. 80 4403-9... 

Computer simulation is an experimental science to the extent that calculated dynamic properties are subject to systematic and statistical errors. Sources of systematic error consist of size dependence, poor equilibration, non-bond interaction cutoff, etc. These should, of course, be estimated and eliminated where possible. It is also essential to obtain an estimate of the statistical significance of the results. Simulation averages are taken over runs of finite length, and this is the main cause of statistical imprecision in the mean values so obtained. 

It is well known the tendency of polysaccharides to associate in aqueous solution. These molecular associations can deeply affect their function in a particular application due to their influence on molecular weight, shape and size, which determines how molecules interact with other molecules and water. There are several factors such as hydrogen bonding, hydrophobic association, an association mediated by ions, electrostatic interactions, which depend on the concentration and the presence of protein components that affect the ability to form supramolecular complexes. 

In the previous Sections (2.1-2.3) we summarized the experimental and computational results concerning on the size-dependent electronic structure of nanoparticles supported by more or less inert (carbon or oxide) and strongly interacting (metallic) substrates. In the following sections the (usually qualitative) models will be discussed in detail, which were developed to interpret the observed data. The emphasis will be placed on systems prepared on inert supports, since - as it was described in Section 2.3 - the behavior of metal adatoms or adlayers on metallic substrates can be understood in terms of charge transfer processes. 

It is instructive to compare these predictions with the results of computer simulations. This comparison, however, requires care. In practice, the computed values of A A exhibit considerable system-size dependence, i.e., they vary with the size of the simulation box. This is because charge-dipole interactions between the solute and... 

Bassolino-Klimas, D. Alper, H. E. Stouch, T. R., Drug-membrane interactions studied by molecular dynamics simulation size dependence of diffusion, Drug Des. Discov. 1996,13, 135-141. 

In diamond, Sahoo et al. (1983) investigated the hyperfine interaction using an unrestricted Hartree-Fock cluster method. The spin density of the muon was calculated as a function of its position in a potential well around the T site. Their value was within 10% of the experimental number. However, the energy profiles and spin densities calculated in this study were later shown to be cluster-size dependent (Estreicher et al., 1985). Estreicher et al., in their Hartree-Fock approach to the study of normal muonium in diamond (1986) and in Si (1987), found an enhancement of the spin density at the impurity over its vacuum value, in contradiction with experiment this overestimation was attributed to the neglect of correlation in the HF method. 

The second type of interaction is dependent on the ion sizes and for the cation-anion pairs on the perturbation parameter, g. The core repulsive potential for a cation-anion pair has the form... 

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