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The present conspectus reviews the formidable progress achieved in this "configurational mechanics" in the period 1950 2010 from an historical and personal perspective.
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By utilizing a non-Boltzmann weight factor, this method realizes a random walk in the overlap space at a constant temperature and explores widely in the configurational space, where the overlap of a configuration with respect to a reference state is a measure for structural similarity.
The interesting question of whether or not fragile behavior is determined in the configurational or vibrational manifold of states is left unanswered in this work.
The method is defined in the configurational energy landscape and defines moves in a two step fashion: (a) a configuration is first brought from a local minimum to a nearby first-order saddle point (the activation); and (b) the configuration is relaxed to a new metastable state (the relaxation).
Diffusion in zeolites takes place in the Knudsen diffusion regime or in the configurational diffusion regime.
These mutations led to a marked decrease in the overall thermodynamic stability of the evolved KE07s and in the configurational stability of their active sites.
The new thermodynamic parameter, PHS = ∆Hchem × ∆Sσ/kB, is found to have strong correlation with glass forming ability in the configurational entropy (∆Sconfig/R) range of 0.9 1.0.
The change in the configurational energy contribution from secondary-zone interactions is obtained from the first-order term of a Taylor expansion of the configurational energy in terms of the displacement vector d.
We quantify the binding efficacy of the ligand-coated-particle in terms of its multivalency, binding free-energy landscape, and the losses in the configurational entropies.
In the bulk solid state, contribution from the thermodynamic quantities associated with the redistribution of molecules in the configurational space (molecular packing) becomes substantial.
Both types of PIPA are non-crystalline and they differ in the configurational structure which, however, could not be assigned with certainty.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com