The thermodynamics and statistical mechanics of nano-systems

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Nanoscale systems exhibit a rich variety of structures, quantum effects and phase transitions as a result of two primary effects: the increased importance of surface phenomena and the influence of fluctuations. We plan to develop  computer simulation techniques and thermodynamic models that explicitly account for these features, then apply them to the study of phase transformations in nanosystems such as the freezing and melting of nanoparticles, the deliquescence of small atmospheric aerosols and capillarity condensation and cavitation in nanopores.As nanoscale systems become increasingly important in a variety of fields, including chemistry, physics, engineering, biology and atmospheric science, it is essential that we develop rigorous thermodynamic and statistical tools to study them. Consequently, the fundamental aspects of this research will have wide-ranging implications for nanoscience and nanotechnology in general. The specific projects involving surface effects will also have an impact on their respective fields. For example, if surface induced nucleation of crystals in small droplets is the dominant mechanism for crystallisation, then enormous variations in atmospheric nucleation rates can occur, depending on the size distribution of droplets. Furthermore, the persistence of surface nucleation may offer the possibility of controlling and directing the final structure of crystalline nanoparticles  through the use of surfactant-like molecules that alter the surface properties of the particle, enhancing our ability to build nanostructures.