Artificial Nanomotor Design via Molecular-level Simulations

YUNFENG SHI
School of Engineering
Rensselaer Polytechnic Institute

Abstract:
This talk details molecular-level designs of autonomous energy transducers that convert chemical energy to mechanical work by means
of molecular dynamics simulations. Two different motor designs will be discussed. This first design is motivated by both the catalytic
molecular motors in hydrogen peroxide solutions and the conventional rocket engines. Due to the differences in size, speed and viscosity
of the environment, the nanomotor using the current design operates in a different hydrodynamic regime than the other two cases. The
second design is inspired by biomolecular motor kinesin that walks along polar microtubules. There are important similarities between
this model motor and kinesin protein: (1) relying on exothermic chemical reactions; (2) conformational change accompanying catalytic
reactions; (3) rolling/walking gait; (4) asymmetric/polar track. In both designs, the autonomous motion is observed on top of the usual
Brownian motions. The propulsion mechanisms and design principles of achieving high efficiency in artificial nanomotors will be discussed.