TY  - BOOK
A3  - Sutmann, Godehard
A3  - Grotendorst, Johannes
A3  - Gompper, Gerhard
A3  - Marx, Dominik
TI  - Computational Trends in Solvation and Transport in Liquids - Lecture Notes
VL  - 28
CY  - Jülich
PB  - Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag
M1  - FZJ-2015-02178
SN  - 978-3-95806-030-2
T2  - Schriften des Forschungszentrums Jülich. IAS Series
SP  - vi, 614 S.
PY  - 2015
AB  - 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.
T2  - Jülich CECAM School "Computational Trends in Solvation and Transport in Liquids"
CY  - 23 Mar 2015 - 27 Mar 2015, Jülich (Germany)
Y2  - 23 Mar 2015 - 27 Mar 2015
M2  - Jülich, Germany
LB  - PUB:(DE-HGF)26 ; PUB:(DE-HGF)3
UR  - https://juser.fz-juelich.de/record/188877
ER  -