The Nature of the Hydrogen Bond

The Nature of the Hydrogen Bond
Author: Gastone Gilli
Publisher: OUP Oxford
Total Pages: 330
Release: 2009-06-25
Genre: Science
ISBN: 0191580279

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.

High Performance Computing in Science and Engineering ' 06

High Performance Computing in Science and Engineering ' 06
Author: Wolfgang E. Nagel
Publisher: Springer Science & Business Media
Total Pages: 538
Release: 2007-07-26
Genre: Mathematics
ISBN: 3540361839

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.

Hydrogen Bond Networks

Hydrogen Bond Networks
Author: Marie-Claire Bellisent-Funel
Publisher: Springer
Total Pages: 558
Release: 2014-03-14
Genre: Science
ISBN: 9789401583336

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.

High Performance Computing in Science and Engineering ' 07

High Performance Computing in Science and Engineering ' 07
Author: Wolfgang E. Nagel
Publisher: Springer Science & Business Media
Total Pages: 661
Release: 2007-12-18
Genre: Mathematics
ISBN: 3540747397

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.

High Performance Computing in Science and Engineering ' 08

High Performance Computing in Science and Engineering ' 08
Author: Wolfgang E. Nagel
Publisher: Springer Science & Business Media
Total Pages: 596
Release: 2009-01-10
Genre: Mathematics
ISBN: 3540883037

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.

Select Thermodynamic Models for Process Simulation

Select Thermodynamic Models for Process Simulation
Author: Jean-Charles de Hemptinne
Publisher: Editions TECHNIP
Total Pages: 418
Release: 2012
Genre: Science
ISBN: 9782710809494

The selection of the most adequate thermodynamic model in a process simulation is an issue that most process engineer has to face sooner or later. This book, conceived as a practical guide, aims at providing adequate answers by analysing the questions to be looked at. The analysis (first chapter) yields three keys that are further discussed in three different chapters. (1) A good understanding of the properties required in the process, and their method of calculation is the first key. The second chapter provides to that end in a synthetic manner the most important equations that are derived from the fundamental principes of thermodynamics. (2) An adequate description of the mixture, which is a combination of models and parameters, is the second key. The third chapter makes the link between components and models, both from a numerical (parameterisation) and physical (molecular interactions) point of view. Finally, (3) a correct view of the phase behaviour and trends in regard of the process conditions is the third key. The fourth chapter illustrates the phase behaviour and makes model recommendations for the most significant industrial systems. A decision tree is provided at the end of this chapter. In the last chapter, the key questions are reviewed for a number of typical processes. This book is intended for process engineers, who are not specialists of thermodynamics but are confronted with this kind of problems and need a reference book, as well as process engineering students who will find an original approach to thermodynamics, complementary of traditional lectures

Molecular Thermodynamics of Complex Systems

Molecular Thermodynamics of Complex Systems
Author: Xiaohua Lu
Publisher: Springer Science & Business Media
Total Pages: 282
Release: 2009
Genre: Science
ISBN: 3540691146

In Molecular Thermodynamics of Complex Systems, the chapter authors critically examine not only the current state of the art in chemical research into structure and bonding, but also look at the direction the subject might take as it develops in future years.

High Performance Computing in Science and Engineering ' 05

High Performance Computing in Science and Engineering ' 05
Author: Wolfgang E. Nagel
Publisher: Springer Science & Business Media
Total Pages: 342
Release: 2006-03-06
Genre: Mathematics
ISBN: 3540290648

Provides the advances in modelling and simulation on supercomputers. Presenting results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2005, these reports cover various fields of computational science and engineering, ranging from CFD via computational physics and chemistry to computer science.

Water in Biological and Chemical Processes

Water in Biological and Chemical Processes
Author: Biman Bagchi
Publisher: Cambridge University Press
Total Pages: 383
Release: 2013-11-14
Genre: Medical
ISBN: 1107037298

A unified overview of the dynamical properties of water and its unique and diverse role in biological and chemical processes.