Theoretical research developments

For nonequilibrium statistical mechanics, the present development of a phase space probability distribution that properly accounts for exchange with a reservoir, thermal or otherwise, is a significant advance. In the linear limit the probability distribution yielded the Green-Kubo theory. From the computational point of view, the nonequilibrium phase space probability distribution provided the basis for the first nonequilibrium Monte Carlo algorithm, and this proved to be not just feasible but actually efficient. Monte Carlo procedures are inherently more mathematically flexible than molecular dynamics, and the development of such a nonequilibrium algorithm opens up many, previously intractable, systems for study. The transition probabilities that form part of the theory likewise include the influence of the reservoir, and they should provide a fecund basis for future theoretical research. The application of the theory to molecular-level problems answers one of the two questions posed in the first paragraph of this conclusion the nonequilibrium Second Law does indeed provide a quantitative basis for the detailed analysis of nonequilibrium problems. 

The exceptional catalytic properties and structural features of zeolites are a powerful stimulus for both experimental and theoretical research. With the advent of the computer age and with the spectacular development of advanced quantum chemical computational methods in the last decade, one may expect that molecular quantum theory will find more and more practical and even industrial applications. The most rapid progress is expected to occur along the borderline of traditional experimental and theoretical chemistry, where experimental and computational (theoretical) methods can be combined in an efficient manner to solve a variety... 

To illustrate the actual importance of dynamic properties for the functioning of metabolic networks, we briefly describe and summarize a recent computational study on a model of human erythrocytes [296]. Erythrocytes play a fundamental role in the oxygen supply of cells and have been subject to extensive experimental and theoretical research for decades. In particular, a variety of explicit mathematical models have been developed since the late 1970s [108, 111, 114, 123, 338 341], allowing us to test the reliability of the results in a straightforward way. 

The development of mixture sorption kinetics becomes increasingly Important since a number of purification and separation processes involves sorption at the condition of thermodynamic non-equilibrium. For their optimization, the kinetics of multicomponent sorption are to be modelled and the rate parameters have to be identified. Especially, in microporous sorbents, due to the high density of the sorption phase and, therefore, the mutual Influences of sorbing species, a knowledge of the matrix of diffusion coefficients is needed [6]. The complexity of the phenomena demands combined experimental and theoretical research. Actual directions of the development in this field are as follows ... 

The distance to which the ion-pair separates before the ions have vibrationally relaxed (and can then be considered as discrete well-characterised species) has been the subject of much theoretical research [315—317] (see Sect. 4). It has proved a very difficult subject to develop [318], though it does appear that the majority of the distance travelled by ejected electrons is travelled once their energy is little greater than thermal (epithermal). Typical separation distances may be 5—10 nm in... 

During the preceding decade the theoretical research has also shifted, possibly as a result of detailed experimental findings. The emphasis is now on microscopic-level reconstruction of surfaces. Advanced surface diffraction and imaging techniques allow detailed characterization of surface morphology at an atomic level. These studies show that metal surfaces contain high concentrations of atomic steps, usually one atom in height, separated by well-ordered terraces. Statistical mechanical theories were developed to explain how atomic-scale processes can lead to the formation of these structures. 

The fact is that, in the long history of polymer processing, engineering and design has always been ahead of theory. The development of screwless (or disc-type) extruders, innovative for their time, on the basis of the earlier-discovered normal stress effect (which received the name of the Weissenberg effect) was, apparently, one.of the few exclusions. However, this example has clearly demonstrated the potential and the role of theoretical research in the progress of technology. 

Due to the increasing importance of hydrogen technologies, the Institute established a dedicated research unit working in this area. There are two kinds of activities of the unit demonstration projects focused on presentation of the possible use of hydrogen, and theoretical research and development activities. Certain studies on possible production of hydrogen from current and future nuclear power plants are also performed. Some activities of the research unit are briefly described below. 

Nagy PI (1999) Theoretical calculations for the conformational/tautomeric equilibria of biologically important molecules in solution. Recent Research Developments in Physical Chemistry 3 1-21. 

A factor whose importance for future developments cannot be overstated is the interplay between theory and practice. Abstraction of practical problems spurs theoretical research with industrial relevance, while consistent and systematic exploration of theoretical ideas (a painstaking process) can yield otherwise unimaginable or unexpected breakthroughs. 

This book is the product of a life s work in analysis and presentation of property data helpful in the application of chemical engineering and scientific principles. It is not meant to be a theoretical treatise, but an aid to the practicing engineer and scientist in the field. The data contained in this volume provides important information that is helpful in design, research, development, and manufacturing operations. It is intended for quick use in both day-to-day operations and long range projects. 

Some of the more recent theoretical and research developments fall within the areas of emotion, neuropsydiol-ogy, ecological psychology, and artificial intelligence. 

Olefin polymerization is a field of research where theory has been established as an essential tool for the investigation and optimization of catalytic systems. It demonstrates how the combination of different theoretical methods for different problems has established a more and more elaborate picture. It can be expected that the need to gain insight into the processes involved in olefin polymerization on a molecular level will also in the future drive theoretical method development. 

Fringuelli, F., Piermatti, O., Pizzo, F. Hetero Diels-Alder reactions in aqueous medium. Targets in Heterocyclic Systems 1997,1, 57-73. Gonzalez, J., Sordo, J. A. Theoretical results on hetero-Diels-Alder reactions. Recent Research Developments in Organic Chemistry 1997,... 

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