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Computational Trends in Solvation and Transport in Liquids

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The majority of chemical reactions, including many that are central to important industrial and virtually all biological processes, take place in a liquid-state environment. Liquids - with water being the most prominent - are used to "solvate" molecular species ranging from industrial reagents to biological molecules in living cells. 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 is the ubiquitous solvent and transport medium which supports highly complex reactions on the cell level and blood-transport on the level of living organisms. Therefore, understanding its function and interactions with solvated particles is crucial for comprehensively unraveling key biological functions.

"Solvation Science" is now increasingly recognized as an interdisciplinary field akin to "Materials Science" or "Neuroscience” which are by now well established multi-method approaches. Due to the complexity in both system response and evolution as well as time/length scales of emerging phenomena the solution of related problems requires genuinely interdisciplinary approaches. Although this is also true for Computational Solvation Science, interdisciplinary approaches have not been as widely recognized or established as in other areas of research.

The IAS School 2015 on "Computational Trends in Solvation and Transport in Liquids" covers the field from large-scale continuum level description down to fully quantum-mechanical simulations of liquids at the level of electrons and nuclei. Not only bulk liquids and homogeneous solutions will be covered, but also heterogeneous systems such as liquid/solid interfaces as well as solvated (bio)molecules. Since solvation is closely related to transport and diffusion in liquids, not only the description of solvated molecules but also of the solvent itself is of high importance. To allow for an efficient and fast description of the solute environment, reduction techniques and coarse grain approaches of the solvent will receive special attention. 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 will be covered. Moreover, a variety of hybrid methods, such as QM/MM approaches for solvated biomolecules, continuum solvation, lattice Boltzmann techniques and Lagrangian particle descriptions of hydrodynamic media, will be part of the program. Coarse graining in many distinct flavors is a powerful approach to describe transport in liquids and solvation on the characteristic time and length scales of highly complex systems. This includes methods such as Brownian dynamics for biomolecular recognition and neural network potentials to describe reactive water, which goes beyond of today’s computational capacities of fully atomistic descriptions.

The recent revival of liquid-state integral equation methods in combination with molecular dynamics and electronic structure theory is acknowledged in the program as well as new developments in molecular density functional theory of aqueous solutions. Furthermore, various types of mesoscopic descriptions of fluids or solvents are presented to account for cooperative effects in the liquid environment. To provide a common basis for particle simulation techniques, introductions to well-established methods such as force field molecular dynamics for large-scale simulations and ab initio molecular dynamics for wet chemical reactions are included in the program. Within molecular dynamics special attention will be given to methods that are tailored to unravel solvation effects. Furthermore, path integral simulation techniques will be addressed for nuclear quantum effects which can play an important role in solvation and transport in liquids.

Last but not least, most efficient implementations of simulation algorithms on current-day hardware has to be taken serious in Computational Solvation Science. To account for the rapid development of today’s computer hardware, not only programming on distributed massively parallel architectures but also on multi-threaded GPUs is essential. These developments will be addressed in the IAS School 2015 not only by providing lectures on the topic but also by including a hands-on practical tutorial on elementary GPU programming.