Computational Trends in Solvation and Transport in Liquids

The present J¨ulich CECAM School on Computational Science, which is co-supported
by the Cluster of Excellence Ruhr Explores Solvation RESOLV, has a main focus on
“Solvation Science”, which is increasingly recognized as an interdisciplinary field akin
to “Materials Science” or “Neuroscience”. The School addresses a variety of different
computational and simulation methods, appropriate for those hierarchies of time- and
length-scales which are a challenge for modeling and simulation in Solvation Science.
Therefore, the School is intended as a continuation of former Schools, organized in J¨ulich
in 2009 and 2012, focusing on Multiscale Simulation Methods in Molecular Sciences
and Hierarchical Methods for Dynamics in Complex Molecular Systems. The key of
the present School is to introduce to a broad scientific audience modern computational
methods which originate from a wide background but which can be applied to a variety of
different scales, both in time and length, to describe solvation and transport phenomena
on different levels of approximation. Problems associated with solvation and transport
emerge in various distinct fields, ranging from fundamental questions in wet chemistry
or soft matter physics to industrial applications in chemical engineering, which naturally
induces a highly interdisciplinary character. Therefore, one aim of this School is to bring
people together from diverse disciplines and various background in addition to triggering
exchange of ideas between established experts and students - being the next generation of
researchers.
More specifically, the J¨ulich CECAM School 2015 focuses on computational trends,
multi-method approaches and modeling in the field of solvation and transport in liquids. It
covers the field from large-scale coarse-grain modeling down to fully quantum-mechanical
simulations of liquids at the level of electrons and nuclei. Not only bulk liquids and
homogeneous solutions will be discussed, but also heterogeneous systems such as
liquid/solid interfaces as well as solvated (bio)molecules. In particular, recent advances in
adaptive resolution methods both in the realm of finite element modeling and of interfacing
atomistic and coarse-grain descriptions of liquids are presented. Moreover, a variety
of hybrid methods, such as QM/MM approaches for solvated biomolecules, continuum
solvation and Lattice-Boltzmann techniques, will be part of the program. Coarse-graining
in many distinct flavors is certainly an important approach to describe transport in liquids
and solvation of increasingly complex systems. This includes methods such as Brownian
dynamics for biomolecular recognition, mesoscale particle methods for hydrodynamics to
model particle-fluid interactions or neural network potentials to describe water not just as
an inert but as a potentially reactive solvent.