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Reunión de Usuarios y Desarrolladores de Métodos de Simulación de Aragón

Structure, functionalization and dynamics of fluid interfaces

Prof. Fernando Bresme, Imperial College London
Prof. Ignacio Pagonabarraga Mora, Univ de Barcelona

DATE OF EVENT : 15/10/2012       DURATION : 3 day(s)

LOCATION : ZCAM Campus Actur C/ Mariano Esquillor s/n Edificio I+D 50018 Zaragoza


SUMMARY :

Understanding and controlling the properties of fluid interfaces is relevant to develop materials of industrial interest (food stuffs, personal care products, cosmetics, pharmaceuticals, painting or lubrication), to design engineering processes, and to understand fundamental scientific problems.

There is a need to develop methodologies to understand, explain and predict the structural and dynamical properties of fluid interfaces. Computer simulations and theory (classical and ab initio computer simulations and classical density functional theory) are ideally positioned to complement experimental efforts based on diffraction and reflectivity techniques to answer these questions. As a matter of fact, recent theoretical and experimental studies have changed our traditional view of ion adsorption at aqueous interfaces. These and other studies underline the need to develop computational approaches that are more sensitive and provide an unambiguous description of the structure and dynamics of interfaces. The field has recently witnessed the development of new algorithms that tackle these questions. Although these algorithms are still under development they are providing a route to investigate the properties of nanoscopic interfaces at an unprecedented level of detail.

Interfacial functionalization is important to tune the properties of materials. The possibility of functionalizing interfaces with particles of different sizes is opening a new route to control the interfacial properties and to make a new class of soft materials. It has been acknowledged that the surfactant properties of colloids differ qualitatively from their molecular counterparts. The investigation of these functionalized interfaces is opening a number of challenges, firstly connected to interfacial degrees of freedom that are not present in the bulk, and secondly due the necessity of modeling the interface at different levels of detail, from atomistic to mesoscopic. Hence, different approaches are needed to cope with the wide range of length and time scales associated to these interfacial systems.

The aim of this Workshop Proposal is to bring together experts in computer simulation and theory of interfaces to establish the state of the art the theoretical investigation of the structure and dynamics of interfaces, as well as to delineate short-term objectives for the development of computational tools to assist in the design of functional interfaces. Recent computational developments in the simulation and theory of fluid interfaces make our proposal very timely. The Workshop should contribute to transfer these techniques to the experimental community, and with this purpose we have invited a number of experimental groups with expertise on structural and dynamic aspects of interfaces.