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Many molecular phenomena are insensitive to energy differences on the order of kT

In engineering nanosystems, one way to compensate for the limited accuracy of energy calculations is to restrict designs to systems and processes that are insensitive to the expected errors. This encourges a focus (for example) on reactions favored by large energy differentials and on structures that are mechanically stiff. Sensitivity to inaccuracies can also be reduced by choosing designs in which essential properties (e.g., the energy barriers encountered by sliding interfaces) depend more on symmetry properties than on the magnitudes of the component interaction energies.

Can reaction equilibria be predicted despite inaccurate energy calculations?

Next  The yields of reactions with large driving energies are insensitive to small variations in driving energy

Can relative reaction rates be predicted despite inaccurate energy calculations?

Link  Mechanically stiff mechanosynthetic systems can reliably block many unwanted reactions

Can low energy barriers be predicted despite inaccurate energy calculations?

Link  Symmetric molecular bearings can exhibit low energy barriers that are insensitive to details of the potential energy function

Can molecular geometries be predicted despite inaccurate energy calculations?

Link  The geometries of stiff molecular structures are relatively insensitive to details of the potential energy function

Link  Some potential energy functions accurately describe the geometries of important classes of structures

(cc) 2004 , revised: 12.05.2004

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