Kafui A Tay

Computational, Theoretical
and Structural Chemistry
Department of Chemistry
Imperial College London
Room 134
Exhibition Road, London
Phone:+44 (0)207 594 5871


My PhD research focuses on the following:

1. Array formation and wetting behaviour of passivated nanoparticles.
For a metallic or semi-conducting nanoparticle its optical or electronic properties vary profoundly with its size. Thus, the properties of a superlattice of nanoparticles can be tuned according to its constituent particles. Self-assembly provides a means of constructing ordered superstructures from these nanoparticles. Typically, chemically stabilised nanoparticles are allowed to self-organise into ordered arrays at the air-water interface and then transferred directly to a substrate. Despite the many recent successes of this method, a theoretical understanding of the structure and properties of these arrays is still lacking. We employ molecular dynamics simulations to investigate the structure and dynamics of alkanethiol passivated gold nanoparticles in vacuum and at the air-water interface.

2. Electrowetting in nanoscale systems.
Electrowetting is the change in wetting behaviour that results from the application of an electric field. This effect is greatly enhanced by the presence of an insulating film between the liquid drop and the electrode. Such methods are now referred to as electrowetting on insulator coated electrodes (EICE). The economy and simplicity of this method have stimulated many potential applications in displays, liquid lenses, and micro-actuation. Experimentalists have probed the quantitative evolution of the contact angle with the electric field, observing saturation effects and deviations from the thermodynamics. We intend to use both classical and quantum simulation methods to test the validity of the macroscopic equations for nanoscale systems and to investigate the processes occurring at the wetting line.