2017-2018 Final Year Project Titles

Prof. Michel A. Van Hove

FSC1006, vanhove@hkbu.edu.hk, ext. 2766


Molecular machines – computer simulation of molecular rotors (3 unit project)

 

Molecular structures that permit intramolecular rotational motion have the potential to function as rotors in molecular machines of nanoscale size. Such machines have recently been constructed and shown to work, but many interesting questions about their operation must still be answered, including the atomic-scale mechanisms whereby the rotation can be started or stopped, how rotational energy can be injected, removed or exchanged with vibrational energy, and the role of barriers to rotation which inevitably occur in real molecular systems. Exploring these questions will be very instructive for designing useful artificial molecular machines.

 

In this project, we will computationally simulate the rotation of a molecular rotor. Our computations will use density functional theory (DFT), a quantum mechanical theory. The focus will be on the energy barriers to rotation.


Coupled molecular rotors – computer simulation (6 unit project)

 

Certain molecules have parts that can rotate like wheels, called rotors. A “nanocar” molecule with four such wheels has already been constructed and made to move forward. The next challenge is to build “nanogears” of coupled molecular rotors: these would allow rotational motion to be transmitted from one place (where there is a source of rotation) to another place (where the rotation can be used for example in a nanoscale drill for nanoscale surgery). We will explore how to theoretically design such nanogears, by means of computation rather than actual construction. Our computations will use density functional theory (DFT), a quantum mechanical theory.

 

In this project, we will computationally simulate the rotation of a molecular rotor. Our computations will use density functional theory (DFT), a quantum mechanical theory. The focus will be on the energy barriers to rotation.