Klaus Lucas - Böcker

This book presents the development of modern molecular models for fluids from the interdisciplinary fundamentals of classical and statistical mechanics, of electrodynamics and of quantum mechanics. The concepts and working equations of the various fields are briefly derived and illustrated in the context of understanding the properties of molecular systems. Special emphasis is devoted to the quantum mechanical basis, since this is used throughout in the calculation of the molecular energy of a system. The book is application oriented. It stresses those elements that are essential for practical model development. The fundamentals are then used to derive models for various types of applications. Finally, equation of state models are presented based on quantum chemically based models for the intermolecular potential energy and perturbation theory. The book is suited for graduate courses in chemical and mechanical engineering, physics and chemistry, but may also, by proper selection, be found useful on the undergraduate level.

This book presents the development of modern molecular models for fluids from the interdisciplinary fundamentals of classical and statistical mechanics, of electrodynamics and of quantum mechanics. The concepts and working equations of the various fields are briefly derived and illustrated in the context of understanding the properties of molecular systems. Special emphasis is devoted to the quantum mechanical basis, since this is used throughout in the calculation of the molecular energy of a system. The book is application oriented. It stresses those elements that are essential for practical model development. The fundamentals are then used to derive models for various types of applications. Finally, equation of state models are presented based on quantum chemically based models for the intermolecular potential energy and perturbation theory. The book is suited for graduate courses in chemical and mechanical engineering, physics and chemistry, but may also, by proper selection, be found useful on the undergraduate level.

Dieses bewährte Lehrbuch der Thermodynamik bietet nun in der 7. Nach einer Einführung in das Verhalten fluider Materie und seine Beschreibung durch einfache Stoffmodelle folgt dann in jeweils eigenständigen Kapiteln die Präsentation der Naturgesetze der Massenerhaltung, der Energieerhaltung und der Entropieproduktion.

In May 2002 a number of about 20 scientists from various disciplines were invited by the Berlin-Brandenburg Academy of Sciences and Humanities to participate in an interdisciplinary workshop on structures and structure generating processes. The site was the beautiful little castle of Blankensee, south of Berlin. The disciplines represented ranged from mathematics and information theory, over various ?elds of engineering, biochemistry and biology, to the economic and social sciences. All participants presented talks explaining the nature of structures considered in their ?elds and the associated procedures of analysis. It soon became evident that the study of structures is indeed a common c- cern of virtually all disciplines. The motivation as well as the methods of analysis, however, differ considerably. In engineering, the generation of artifacts, such as infrastructures or technological processes, are of primary interest. Frequently, the analysis aims there at de?ning a simpli?ed mathematical model for the optimization of the structures and the structure generating processes. Mathematical or heuristic methods are applied, the latter preferably of the type of biology based evolutionary algorithms. On the other hand, setting up complex technical structures is not pos- ble by such simpli?ed model calculations but requires a different and less model but rather knowledge-based type of approach, using empirical rules rather than formal equations. In biochemistry, interest is frequently focussed on the structures of molecules, such as proteins or ribonucleic acids. Again, optimal structures can usually be de?ned.

Mathematics as a production factor or driving force for innovation? Those, who want to know and understand why mathematics is deeply involved in the design of products, the layout of production processes and supply chains will find this book an indispensable and rich source.

In May 2002 a number of about 20 scientists from various disciplines were invited by the Berlin-Brandenburg Academy of Sciences and Humanities to participate in an interdisciplinary workshop on structures and structure generating processes. The site was the beautiful little castle of Blankensee, south of Berlin. The disciplines represented ranged from mathematics and information theory, over various ?elds of engineering, biochemistry and biology, to the economic and social sciences. All participants presented talks explaining the nature of structures considered in their ?elds and the associated procedures of analysis. It soon became evident that the study of structures is indeed a common c- cern of virtually all disciplines. The motivation as well as the methods of analysis, however, differ considerably. In engineering, the generation of artifacts, such as infrastructures or technological processes, are of primary interest. Frequently, the analysis aims there at de?ning a simpli?ed mathematical model for the optimization of the structures and the structure generating processes. Mathematical or heuristic methods are applied, the latter preferably of the type of biology based evolutionary algorithms. On the other hand, setting up complex technical structures is not pos- ble by such simpli?ed model calculations but requires a different and less model but rather knowledge-based type of approach, using empirical rules rather than formal equations. In biochemistry, interest is frequently focussed on the structures of molecules, such as proteins or ribonucleic acids. Again, optimal structures can usually be de?ned.

The book guides the reader from the foundations of statisti-cal thermodynamics including the theory of intermolecularforces to modern computer-aided applications in chemical en-gineering and physical chemistry. The approach is new. Thefoundations of quantum and statistical mechanics are presen-ted in a simple way and their applications to the predictionof fluid phase behavior of real systems are demonstrated. Aparticular effort is made to introduce the reader to expli-cit formulations of intermolecular interaction models and toshow how these models influence the properties of fluid sy-stems. The established methods of statistical mechanics -computer simulation, perturbation theory, and numerical in-tegration - are discussed in a style appropriate for newcom-ers and are extensively applied. Numerous worked examplesillustrate how practical calculations should be carried out.