Molecular dynamics nanosecond regime

This chapter highlights recent developments in auxiliary density functional theory (ADFT) and their implementation in deMon2k. The simplifications associated with ADFT permit an efficient parallel code structure that is suitable for research applications in the nano-regime with chemical accuracy. The presented Born-Oppenheimer molecular dynamics simulation shows that simulation times on the nanosecond time scale can be reached with ADFT. As the here presented applications show this opens new and exciting perspectives for computational chemistry and material simulations with first-principle methods. 

It is well known that both nanometre and nanosecond-picosecond resolutions at an interface can be achieved by total internal reflection (TIR) fluorescence spectroscopy. Unlike steady-state fluorescence spectroscopy, fluorescence dynamics is highly sensitive to microscopic environments, so that time-resolved TIR fluorometry at water/oil interfaces is worth exploring to obtain a clearer picture of the interfacial phenomena [1]. One of the interesting targets to be studied is the characteristics of dynamic motions of a molecule adsorbed on a water/oil interface. Dynamic molecular motions at a liquid/liquid interface are considered to be influenced by subtle changes in the chemical/physical properties of the interface, particularly in a nanosecond-picosecond time regime. Therefore, time-resolved spectroscopy is expected to be useful to study the nature of a water/oil interface. 

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