Principal Investigator John Joannopoulos
Project Website http://jdj.mit.edu.ezproxy.canberra.edu.au/atoms/wet-electron.html
In this project, we have studied the extra electron state in polar liquids, specially in liquid water. Different from other anionic solutes in porlar liquids, the quantum nature of this system shows many dramatic departure from its classical counter-parts. As a result, first principle studies have been seen crucial to understand this system.
Recent first principle studies of a wet electron in small water clusters have shown that the wet electron makes virtual hydrogen bonds to non-hydrogen-bonded hydrogens. This novel concept of virtual hydrogen bonds implies that faster transport and larger structural deformation are allowed in the system. However, the huge calculational load in first principle calculation has been a big barrier in carrying calculations in bulk systems and confirming claims.
Following the same spirit of pseudopotentials for ions, we have developed pseudopotentials for a water molecules to tackle this problem. The result illustrates that the concept of virtual bonds is valid and, in fact, plays a key role in the enhanced electron tranport through newly founded transport mechanism. This work will be published soon.
In future, we are going to extend our project to include small electro-active molecules in the system to answer several pending questions in biological reactions.