Computer Simulations of Molecular Propellers
2007
Vacek, Jaroslav
This report results from a contract tasking J. Heyrovsky Institute of Physical Chemistry & Electrochemistry as follows: The contractor will improve upon an existing computer code modeling the classical dynamics of a molecular structure within a solid (intramolecular bonding and vibrations intermolecular collisions and electrostatic interactions). The new program will be used to explore computationally a variety of possible structures for the synthesis of new materials capable acquiring significant internal mechanical angular momentum along a well defined macroscopic axis due to the rotation of nanoscale internal constituents (molecular propellers) at microwave frequencies. Two possible mechanisms for driving the internal rotation will be investigated. as well as lattice-induced loss mechanisms and inter-rotor interactions.
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