Fluid interfaces appear in many problems of scientific and technological interest; liquid-vapour, liquid-liquid, surfactant thin films, biological membranes, fluid-nanomaterial interfaces or fluids in confined spaces. Experiments (X-ray, neutron diffraction, neutron reflectivity and non linear spectroscopy) and computer simulations (classical and ab initio simulations) have advanced our ability to scrutinise the interfacial structure of these systems at the molecular level.
However, the precise characterisation of the interface represents a considerable challenge to computer simulations. The location of the interface fluctuates as a response to the thermal fluctuations, blurring the interfacial structure and making difficult the comparison of simulation and experimental data (e.g. density profiles).
In this talk I will discuss computational approaches to quantify the interfacial structure of soft interfaces by eliminating the blurring effect of thermal fluctuations. The application of these approaches to liquid interfaces (non polar - alkanes , polar-water, molten salts, ionic solutions), and self assembled structures (surfactant monolayers, surfactant thin films and phospolipid bilayers) provides structural information at an unprecedented level of detail. These approaches provide a route to tackle important questions in interfacial science, from hydrophobicity to ion adsorption at aqueous interfaces, and new challenges for experimental investigations.
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-P. Tarazona et. al., J. Phys,:Condens Matter, 24, 284123 (2012).
-F. Bresme et. al., J. Chem. Phys., 137, 114706 (2012).
-H. Martinez et. al., Proc. Royal Soc. A, 467, 1939 (2011).
