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Single molecule force spectroscop

A force field is considered transferable from an arbitrary molecule A to another molecule B if the agreement of properties calculated fori (geometrical, vibrational, thermochemical, and other properties) with the respective experimental values is as good as for A. In our calculations we are dealing with force fields which describe entire families of molecules. Within these families, properties of only a fraction of their members are known experimentally while it is our aim to predict the others computationally. It is therefore clear that the problem of transferability is of decisive importance for force field calculations of unknown systems or those with unknown properties or. Traditional vibrational spectroscopic force fields in most cases reproduce well the frequencies of a single molecule or a family of closely related molecules however, they are not transferable to molecules of different strain. Subsequently we comment on this point in somewhat more detail. [Pg.171]

The ramifications of nanotechnology in the food arena have yet to be fully realized. This requires further research into biopolymer assembly behavior and applications of nanomaterials in the food industry. Researchers should keep abreast of the development of research tools and what is being done to push resolution limits for techniques such as atomic force spectroscopy or the synchrotron coupled to various spectroscopic techniques and higher resolution microscopy. New techniques should be exploited and the knowledge gained used to understand the dynamics and interactions of food materials at the single-molecule level and to describe assembly behavior in quantitative thermodynamic terms. There are questions about the interactions of nanoparticles with the food matrix and within the human body. These questions need to be addressed by future research (Simon and Joner, 2008 Sletmoen et ah, 2008). [Pg.206]

In conclusion, we may feel that it has been an error to try to force all the observations of cycloalkane exchange into a single mould, and to require all molecules (and surfaces) to conform to a single type of mechanism. Many (but not quite all) the results are explicable by r-alkene, jr-alkenyl and mono-adsorbed alkene structures opposition to the view that a-diadsorbed alkane structures predominate seems to have been based on intuition rather than on hard fact, and the lack of any attempt to identily adsorbed structures by spectroscopic methods (perhaps difficult when surface concentrations are low) has not helped to resolve the difference of... [Pg.286]


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See also in sourсe #XX -- [ Pg.93 , Pg.141 ]




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Single molecule force

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