2016-03-23
10:15 at HCI J498

Molecular Simulations of the Interfacial structure of soft interfaces

Fernando Bresme

Department of Chemistry, Imperial College London, UK

Soft interfaces deform easily under the action of thermal fluctuations. These 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 since interfaces fluctuate permanently as a response to the thermal fluctuations, blurring the interfacial structure and making difficult the comparison of simulation and experimental data. I will discuss computational approaches to quantify the interfacial structure of soft interfaces by considering the 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 phospholipid bilayers) provide structural information at an exquisite level of detail, opening a route to tackle important questions in interfacial science, from hydrophobicity to ion adsorption at aqueous interfaces.