Molecular Modeling and Simulation of Hydrogen Bonding Pure Fluids and Mixtures PDF Download
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Author: Thorsten Schnabel
Publisher: Logos Verlag Berlin GmbH
ISBN: 3832519459
Category :
Languages : en
Pages : 174
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Book Description
Author: Thorsten Schnabel
Publisher: Logos Verlag Berlin GmbH
ISBN: 3832519459
Category :
Languages : en
Pages : 174
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Book Description
Author: Yow-lin Huang
Publisher:
ISBN:
Category :
Languages : en
Pages : 158
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Book Description
Author: Wolfgang E. Nagel
Publisher: Springer Science & Business Media
ISBN: 3540361839
Category : Mathematics
Languages : en
Pages : 538
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Book Description
This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2006. The reports cover all fields of computational science and engineering ranging from CFD via computational physics and chemistry to computer science with a special emphasis on industrially relevant applications. The book comes with illustrations and tables.
Author: J.C. Dore
Publisher: Springer Science & Business Media
ISBN: 9401132747
Category : Science
Languages : en
Pages : 439
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Book Description
The study of liquids covers a wide range of scientific disciplines, primarily in physics and chemistry. As a result of this disparate activity the links between new developments in remote fields are seldom co-ordinated into a single conference. The objective of the present meeting was to gather together people with different forms of expertise. Previous ASI meetings on the liquid state have been held over an extended period and have occurred on a three-yearly basis. The first meeting in this series was on 'Structure and Dynamics of Liquids' in 1980 and was held on the island of Corsica. The next meeting on 'Molecular liquids: Dynamics and Interactions' was held in Florence in 1983 and was followed by 'Aqueous Solutions' at the Institut d'Etudes Scientifiques de Cargese in 1986. It therefore seemed a natural choice to select Cargese for the next meeting in 1989 and to choose a topic which emphasised a particular area of liquid state studies. Due to our own involvement in collaborative research we considered that 'Hydrogen-bonded liquids' would be an appropriate topic. One of its attractions, was that there was much new material coming from widely disparate investigations and it would be a convenient time to draw together the different strands. The particular interest in water was clearly central to this topic but it was thought desirable to set this development in the wider context of other systems in which hydrogen-bonding plays a significant role.
Author: Gastone Gilli
Publisher: OUP Oxford
ISBN: 0191580279
Category : Science
Languages : en
Pages : 330
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Book Description
Hydrogen bond (H-bond) effects are known: it makes sea water liquid, joins cellulose microfibrils in trees, shapes DNA into genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1 to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning and presented as an inclusive compilation of experimental H-bond energies and geometries. New concepts emerge from this analysis: new classes of systematically strong H-bonds (CAHBs and RAHBs: charge- and resonance-assisted H-bonds); full H-bond classification in six classes (the six chemical leitmotifs); and assessment of the covalent nature of strong H-bonds. This leads to three distinct but inter-consistent models able to rationalize the H-bond and predict its strength, based on classical VB theory, matching of donor-acceptor acid-base parameters (PA or pKa), or shape of the H-bond proton-transfer pathway. Applications survey a number of systems where strong H-bonds play an important functional role, namely drug-receptor binding, enzymatic catalysis, ion-transport through cell membranes, crystal design and molecular mechanisms of functional materials.
Author: Wolfgang E. Nagel
Publisher: Springer Science & Business Media
ISBN: 3540747397
Category : Mathematics
Languages : en
Pages : 661
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Book Description
This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the Stuttgart High Performance Computing Center in 2007. The reports cover all fields of computational science and engineering, with emphasis on industrially relevant applications. Presenting results for both vector-based and microprocessor-based systems, the book allows comparison between performance levels and usability of various architectures.
Author: Wolfgang E. Nagel
Publisher: Springer Science & Business Media
ISBN: 3540883037
Category : Mathematics
Languages : en
Pages : 596
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Book Description
The discussions and plans on all scienti?c, advisory, and political levels to realize an even larger “European Supercomputer” in Germany, where the hardware costs alone will be hundreds of millions Euro – much more than in the past – are getting closer to realization. As part of the strategy, the three national supercomputing centres HLRS (Stuttgart), NIC/JSC (Julic ̈ h) and LRZ (Munich) have formed the Gauss Centre for Supercomputing (GCS) as a new virtual organization enabled by an agreement between the Federal Ministry of Education and Research (BMBF) and the state ministries for research of Baden-Wurttem ̈ berg, Bayern, and Nordrhein-Westfalen. Already today, the GCS provides the most powerful high-performance computing - frastructure in Europe. Through GCS, HLRS participates in the European project PRACE (Partnership for Advances Computing in Europe) and - tends its reach to all European member countries. These activities aligns well with the activities of HLRS in the European HPC infrastructure project DEISA (Distributed European Infrastructure for Supercomputing Appli- tions) and in the European HPC support project HPC-Europa. Beyond that, HLRS and its partners in the GCS have agreed on a common strategy for the installation of the next generation of leading edge HPC hardware over the next ?ve years. The University of Stuttgart and the University of Karlsruhe have furth- more agreed to bundle their competences and resources.
Author: Revati Kumar
Publisher:
ISBN:
Category :
Languages : en
Pages : 124
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Book Description
Author: Marie-Claire Bellisent-Funel
Publisher: Springer
ISBN: 9789401583336
Category : Science
Languages : en
Pages : 558
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Book Description
The almost universal presence of water in our everyday lives and the very `common' nature of its presence and properties possibly deflects attention from the fact that it has a number of very unusual characteristics which, furthermore, are found to be extremely sensitive to physical parameters, chemical environment and other influences. Hydrogen-bonding effects, too, are not restricted to water, so it is necessary to investigate other systems as well, in order to understand the characteristics in a wider context. Hydrogen Bond Networks reflects the diversity and relevance of water in subjects ranging from the fundamentals of condensed matter physics, through aspects of chemical reactivity to structure and function in biological systems.
Author: Benjamin Golub
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
In this work, the influence of hydrogen bonds on structure and thermodynamic properties of binary mixtures of protic ionic liquids (PILs), sharing the same cation, are investigated with molecular dynamics simulation. The observed non-ideal mixing behavior can be explained with the formation of complex hydrogen-bonded clusters. With the help of a newly developed simple lattice model the clusters can be described. Furthermore, the model shows that the mixing process is enthalpy-driven, not entropy-driven as one would expect.eng
