Computational Trends in Solvation and Transport in Liquids - Lecture Notes

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 certainly the most important, are able to “solvate” molecules, thereby transferring these as “solutes” into the liquid state. Transport processes and solute-solute interactions in the solvent are then supporting structure formation, selforganization or chemical reactions. 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 for environmentally friendly technologies, e.g. to reduce pollution, to increase energy efficiency or to prevent corrosion to name but a few challenges to our modern day society. In biophysics and life sciences, water is the most important and dominant solvent, providing the basic environment for the complexity of life. Therefore, an understanding of solvation is crucial to unravel biological function in a comprehensive way.The Lecture Notes contain the current state-of-the-art methods to treat solvation and transport on different levels of resolution. Topics include ab initio methods, atomistic and mesoscale methods for modeling accurately the solute-solvent interaction and an efficient treatment of the solvent on a mesoscopic level. Recent advances in mathematical techniques are introduced, which are fundamental for efficient treatment of solute-solvent systems. Recent trends and future directions in computational science are addressed to provide a perspective for software development and computer architectures