Adsorption mode elucidation

A. Elucidation of Adsorption Mode and Interaction of Co-adsorbed Species... 

These results are subsequently used to elucidate the most favored adsorption sites, the most favored adsorption modes, and overall reaction energies for specific surface reaction steps. From this data, we can begin to construct overall catalytic cycles and examine their likelihood in carrying out proposed process chemistry. More detailed reaction coordinate searches are required to analyze the actual mechanism, where transition states and corresponding activation barriers are rigorously computed. While the transition states found herein appear to be quite reasonable, the predicted activation barriers are slightly high. This may be the result of cluster size effects rather than the DFT accuracy. 

In conclusion, pore formation in the cytoplasmic membrane seems to be a common mode of action of those LAB bacteriocins for which the mode of action has been determined. Some of the class II bacteriocins (lactococcin A, B, G and lactacin F) require a specific receptor molecule for adsorption, whereas nisin also acts on Hposomes and exerts a receptor-independent action. Differences between narrow or wide host-range bacteriocins seem to be correlated with this aspect of a specific receptor, needed for activity. However, which bacteriocin domains confer binding specificities to lipid, protein, or reactive groups remain to be elucidated. 

In an attempt to elucidate the mechanism of inhibition of the corrosion of metal surfaces by adsorbed substances, Agres and his co-workers have considered the various thermodynamic factors that determine the extent of adsorption.In the first of these papers Agres, Altsybeeva, Levin, and Fedorov discuss the competition between various ways in which a given molecule can be adsorbed. If two different modes of attachment (i,/) are possible and can co-exist on the surface, then using standard equations, assuming that the two forms of attachment involve equal areas (ao) of the surface and have the same activity coefficients in the adsorbed state, it follows that the ratio of the mole fractions of the two forms on the surface is given by... 

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