Computational Trends in Solvation and Transport in Liquids
The majority of chemical reactions including many important industrial processes and virtually all biological activities take place within a liquid environment. Solvents, of which water is surely the most prominent example, are able to “solvate” molecules, thereby transferring these as “solutes” into the liquid state.Kugel oben Solvents are not only able to provide a liquid phase for simple chemical reagents and the much more complex proteins; they have the additional ability to wet extended surfaces such as lipid membranes or metal electrodes, thereby creating interfaces. An in-depth understanding of solvation at a fundamental level of chemistry, physics and engineering is essential to enable major advances in key technologies in order to reduce pollution, increase energy efficiency or prevent corrosion to name but a few challenges to our modern day society. In life sciences, water has been dubbed the “matrix of life” due to its role as the ubiquitous solvent, thus understanding solvation is crucial to unravelling biological function in a comprehensive way.
The school will introduce the current state of the art to treat salvation and transport on different levels of resolution. Topics will include ab initio methods, atomistic and mesoscale methods for modelling accurately the solute-solvent interaction and an efficient treatment of the solvent on a mesoscopic level. In addition, recent advances in mathematical techniques will be discussed, which are fundamental for efficient treatment of solute-solvent systems. Recent trends and future directions in computational science will be addressed to provide a perspective for software development and computer architectures.
MARX Dominik (Ruhr Universitaet Bochum) - Organiser
Gerhard Gompper (Research Center Jülich) - Organiser
Johannes Grotendorst (Research Center Jülich) - Organiser
Godehard Sutmann (Forschungszentrum Juelich) - Organiser