Study of Artificial Molecular Engines Action Through COMSOL Multiphysics® Program

L. Moro[1], F. Lugli[1], and F. Zerbetto[1]

[1]Department of Chemistry “G. Ciamician”, Università di Bologna, Bologna, Italy

Rotaxanes are a class of molecules recently developed in laboratory that have been heralded as possible molecular motors. The motor is constituted by a linear molecule (thread) and a ring-shaped molecule (macrocycle), which is free to move along the thread, switching between two, or more, energetically stable interaction points (stations). Molecular motors start their functioning far from chemical equilibrium and, moving towards equilibrium, turn chemical energy into motion and mechanical power. Starting from a diffusion equation and including casual, or Brownian, events, the differential equations that describe the motion of particles and/or molecules are well known. The Fokker-Planck equation is a stochastic description of the evolution of a chemical system that rarely has an analytic solution and is here investigated with COMSOL Multiphysics® program.

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