Motivators

Separation of families by merely increasing the resolution evidently can not be used when the two chemical families have the same molecular formula. This is particularly true for naphthenes and olefins of the formula, C H2 , which also happen to have very similar fragmentation patterns. Resolution of these two molecular types is one of the problems not yet solved by mass spectrometry, despite the efforts of numerous laboratories motivated by the refiner s major interest in being able to make the distinction. Olefins are in fact abundantly present in the products from conversion processes. 

The industrial motivations underlying this work are the following ... 

For clutter suppression, the test statistic used by the noncoherent detector has been proposed as an interesting output signal [1], This was motivated by the fact that, provided that transient and noise models are valid, the test statistic reflects the likelihood that a transient is present. 

One approach to a mathematically well defined performance measure is to interpret the amplitude values of a processed signal as realizations of a stochastic variable x which can take a discrete number of values with probabilities P , n = 1,2,..., N. Briefly motivated in the introduction, then an interesting quality measure is the entropy H x) of the amplitude distribu-... 

Undercuts and cracks are represented in the digitised radiograph as local greyvalue minima (see Fig. 2). This motivates the application of edge-detecting operators. 

While a number of proteins have been crystallized in this manner, the majority of studies have focused on a robust system comprising the tetrameric protein streptavidin and the vitamin biotin. The choice of this system is primcirily motivated by the strong bond between biotin and streptavidin (having an association equilibrium constant, Ka Tbe binding properties were recently... 

There has been a surge of research activity in the physical chemistry of membranes, bilayers, and vesicles. In addition to the fundamental interest in cell membranes and phospholipid bilayers, there is tremendous motivation for the design of supported membrane biosensors for medical and pharmaceutical applications (see the recent review by Sackmann [64]). This subject, in particular its biochemical aspects, is too vast for full development here we will only briefly discuss some of the more physical aspects of these systems. The reader is referred to the general references and some additional reviews [65-69]. 

This introductory section continues with a subsection that presents the general motivation for using symmetry and ends with a short subsection that lists the various types of molecular symmetry. 

Rotational syimnetry is used here as an example to explain the motivation for using syimnetry in molecular physics it will be discussed in more detail in section AT4.3.2. 

We introduce a smgle excited electronic state surface at this point. The motivation is severalfold, (i)... 

A clear, comprehensive discussion of the many facets of nonlinear optics. The emphasis is on optical effects, such as hannonic generation. The treatment of nonlinear spectroscopy, although occupying only a fraction of the book, is clear and physically well-motivated. 

The desire to understand catalytic chemistry was one of the motivating forces underlying the development of surface science. In a catalytic reaction, the reactants first adsorb onto the surface and then react with each other to fonn volatile product(s). The substrate itself is not affected by the reaction, but the reaction would not occur without its presence. Types of catalytic reactions include exchange, recombination, unimolecular decomposition, and bimolecular reactions. A reaction would be considered to be of the Langmuir-Hinshelwood type if both reactants first adsorbed onto the surface, and then reacted to fonn the products. If one reactant first adsorbs, and the other then reacts with it directly from the gas phase, the reaction is of the Eley-Ridel type. Catalytic reactions are discussed in more detail in section A3.10 and section C2.8. 

A catalyst is a material that accelerates a reaction rate towards thennodynamic equilibrium conversion without itself being consumed in the reaction. Reactions occur on catalysts at particular sites, called active sites , which may have different electronic and geometric structures than neighbouring sites. Catalytic reactions are at the heart of many chemical industries, and account for a large fraction of worldwide chemical production. Research into fiindamental aspects of catalytic reactions has a strong economic motivating factor a better understanding of the catalytic process... 

A double-zeta (DZ) basis in which twice as many STOs or CGTOs are used as there are core and valence AOs. The use of more basis functions is motivated by a desire to provide additional variational flexibility so the LCAO-MO process can generate MOs of variable difhiseness as the local electronegativity of the atom varies. 

A fiirther theme is the development of teclmiques to bridge the length and time scales between truly molecular-scale simulations and more coarse-grained descriptions. Typical examples are dissipative particle dynamics [226] and the lattice-Boltzmaim method [227]. Part of the motivation for this is the recognition that... 

These approaches are generally interwoven, and some of the most exciting developments in chemical dynamics have been associated with their combinations. This section very briefly describes the motivation behind and the application of these teclmiques. 

An even coarser description is attempted in Ginzburg-Landau-type models. These continuum models describe the system configuration in temis of one or several, continuous order parameter fields. These fields are thought to describe the spatial variation of the composition. Similar to spin models, the amphiphilic properties are incorporated into the Flamiltonian by construction. The Flamiltonians are motivated by fiindamental synnnetry and stability criteria and offer a unified view on the general features of self-assembly. The universal, generic behaviour—tlie possible morphologies and effects of fluctuations, for instance—rather than the description of a specific material is the subject of these models. 

One of the motivations for studying Van der Waals complexes and clusters is that they are floppy systems with similarities to the transition states of chemical reactions. This can be taken one stage further by studying clusters that actually are precursors for chemical reactions, and can be broken up to make more than one set of products. A good example of this is H2-OH, which can in principle dissociate to fonn either H2 + OH or H2O + H. Indeed, dissociation to H2 O -t H is energetically favoured the reaction H2 + OH—> H2 O -t H is exothennic by about 5000... 

Herring C 1949 Surface tension as a motivation for sintering The Physics of Powder Metallurgy ed W E Kingston (New York McGraw-Hiii) pp 143-79... 

A somewhat different viewpoint motivates this chapter, which stiesses the added meaning that the complex nature of the wave function lends to our understanding. Though it is only recently that this aspect has come to the forefront, the essential point was affimied already in 1972 by Wigner [5] in his famous essay on the role of mathematics in physics. We quote from this here at some length ... 

The motivation comes from the early work of Landau [208], Zener [209], and Stueckelberg [210]. The Landau-Zener model is for a classical particle moving on two coupled ID PES. If the diabatic states cross so that the energy gap is linear with time, and the velocity of the particle is constant through the non-adiabatic region, then the probability of changing adiabatic states is... 

The MMVB force field has also been used with Ehrenfest dynamics to propagate trajectories using mixed-state forces [84]. The motivation for this is... 

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