Calculations for Gas-Flow Driven Molecular Rotor

Newton's equations of motion and universal force field with charge equilibration scheme implemented in our molecular dynamics program TINK have been used on high performance computing (HPC) computers at Arctic Region Supercomputing Center (ARSC) to study a new molecular structure containing dipolar molecular rotors. After investigating single molecular rotors and motors driven by gas and liquid flows, by electric fields, and also by absorption of light, we presently report on design efforts for a new four-bladed molecular paddle wheel rotor.