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@BOOK{Sutmann:188877,
key = {188877},
editor = {Sutmann, Godehard and Grotendorst, Johannes and Gompper,
Gerhard and Marx, Dominik},
title = {{C}omputational {T}rends in {S}olvation and {T}ransport in
{L}iquids - {L}ecture {N}otes},
volume = {28},
address = {Jülich},
publisher = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
reportid = {FZJ-2015-02178},
isbn = {978-3-95806-030-2},
series = {Schriften des Forschungszentrums Jülich. IAS Series},
pages = {vi, 614 S.},
year = {2015},
abstract = {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.},
month = {Mar},
date = {2015-03-23},
organization = {Jülich CECAM School "Computational
Trends in Solvation and Transport in
Liquids", Jülich (Germany), 23 Mar
2015 - 27 Mar 2015},
cin = {JSC / ICS-2},
cid = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)ICS-2-20110106},
pnm = {511 - Computational Science and Mathematical Methods
(POF3-511)},
pid = {G:(DE-HGF)POF3-511},
typ = {PUB:(DE-HGF)26 / PUB:(DE-HGF)3},
urn = {urn:nbn:de:0001-2015020300},
url = {https://juser.fz-juelich.de/record/188877},
}