The Framework

In recent years, non-formal outreach laboratory environments for primary and secondary school students (in German Schillerlabor) became widespread in universities, research facilities and large companies all over Germany. A large number of these laboratories were founded in order to motivate young 

The project is funded by the Federal German Environmental Trust [Deutsche Bundesstiftung UmweU) and, in 2014, was awarded an official project of the United Nations Decade on Education for Sustainable Development. 

The materials focus upon increasing the motivation for the sight visit, on opening the context for the practical activity in the university, and to secure sufficient prior knowledge. The site visit to the university laboratory is mainly used for practical work. In a third phase a voluntary field trip into research laboratories in the university or branches of industry are suggested which fit the thematic issue of the module. These excursions are designed to increase the authenticity of what is learned. Finally, suggestions and materials for post-laboratory activities and assessment are also provided to the teachers. 

Follow-up session in school. ..to coimect formal and non-formal learning. .. to network and reflect knowledge. .. for assessment 

Students are asked to work in small groups of two or three to enable cooperative learning processes. Each student receives a researcher s booklet that contains all working sheets and safety instructions. The students are guided through the whole teaching module by this booklet. All experiments start with a short delineation of a problem that needs to be solved experimentally. The booklets contain space to record hypotheses, ideas, sketches, observations, notes and experimental activities. 

---

Within the framework of the ANDES (Automatic Non-Destructive Evaluation System) at TNO Institute of Applied Physics two prototype applications have been developed for automated NDT data interpretation - both using the CBR methodology. 

Recently, series of computerized defectoscopes AUGUR for inspected area image reconstruction have been developed in Russia in the framework of RF Minatom program. One of them is device with coherent data processing for expert inspection named AUGUR 4.2 . 

The systems of such type have been developed of all last 10 years. We shall bring some characteristics of one of the last development within the framework of European BRITE project, carried out in LETT This 3D cone-beam tomograph is referred to as EVA Bench or Equipment for Voludensimetry Analysis. It is oriented on NDT of industrial products from ceramics and other composites. One of the main task of this tomograph is achievement of high resolution at study of whole internal volume of researched object. For test sample of the size 10mm spatial resolution in 50mm was obtained [14]. 

In the framework of the new approach third parties have a particular responsibility. Their task has become more difficult especially in cases where products are manufactured directly to the essential requirements. In that case competent interpretation and judgement needs to be applied in order to evaluate whether the required safety level is achieved or not. Not only safeguard clauses and their economic consequences should be avoided but also possible distortion of the market. An exchange of experience between bodies which are notified for a given directive is therefore normally organised with a view to ensuring its coherent application and to avoid such negative consequences. 

In the case of bunolecular gas-phase reactions, encounters are simply collisions between two molecules in the framework of the general collision theory of gas-phase reactions (section A3,4,5,2 ). For a random thennal distribution of positions and momenta in an ideal gas reaction, the probabilistic reasoning has an exact foundation. Flowever, as noted in the case of unimolecular reactions, in principle one must allow for deviations from this ideal behaviour and, thus, from the simple rate law, although in practice such deviations are rarely taken into account theoretically or established empirically. 

These equations lead to fomis for the thermal rate constants that are perfectly similar to transition state theory, although the computations of the partition functions are different in detail. As described in figrne A3.4.7 various levels of the theory can be derived by successive approximations in this general state-selected fomr of the transition state theory in the framework of the statistical adiabatic chaimel model. We refer to the literature cited in the diagram for details. 

The reason for this enliancement is intuitively obvious once the two reactants have met, they temporarily are trapped in a connnon solvent shell and fomi a short-lived so-called encounter complex. During the lifetime of the encounter complex they can undergo multiple collisions, which give them a much bigger chance to react before they separate again, than in the gas phase. So this effect is due to the microscopic solvent structure in the vicinity of the reactant pair. Its description in the framework of equilibrium statistical mechanics requires the specification of an appropriate interaction potential. 

Within the framework of the same dielectric continuum model for the solvent, the Gibbs free energy of solvation of an ion of radius and charge may be estimated by calculating the electrostatic work done when hypothetically charging a sphere at constant radius from q = 0 q = This yields the Bom equation [13]... 

Many additional refinements have been made, primarily to take into account more aspects of the microscopic solvent structure, within the framework of diffiision models of bimolecular chemical reactions that encompass also many-body and dynamic effects, such as, for example, treatments based on kinetic theory [35]. One should keep in mind, however, that in many cases die practical value of these advanced theoretical models for a quantitative analysis or prediction of reaction rate data in solution may be limited. 

Predicting the solvent or density dependence of rate constants by equation (A3.6.29) or equation (A3.6.31) requires the same ingredients as the calculation of TST rate constants plus an estimate of and a suitable model for the friction coefficient y and its density dependence. While in the framework of molecular dynamics simulations it may be worthwhile to numerically calculate friction coefficients from the average of the relevant time correlation fiinctions, for practical purposes in the analysis of kinetic data it is much more convenient and instructive to use experimentally detemiined macroscopic solvent parameters. 

Resonant rotational to rotational (R-R) energy transfer may have rates exceeding the Leimard-Jones collision frequency because of long-range dipole-dipole interactions in some cases. Quasiresonant vibration to rotation transfer (V-R) has recently been discussed in the framework of a simple model [57]. 

Electronic spectra are almost always treated within the framework of the Bom-Oppenlieimer approxunation [8] which states that the total wavefiinction of a molecule can be expressed as a product of electronic, vibrational, and rotational wavefiinctions (plus, of course, the translation of the centre of mass which can always be treated separately from the internal coordinates). The physical reason for the separation is that the nuclei are much heavier than the electrons and move much more slowly, so the electron cloud nonnally follows the instantaneous position of the nuclei quite well. The integral of equation (BE 1.1) is over all internal coordinates, both electronic and nuclear. Integration over the rotational wavefiinctions gives rotational selection rules which detemiine the fine structure and band shapes of electronic transitions in gaseous molecules. Rotational selection rules will be discussed below. For molecules in condensed phases the rotational motion is suppressed and replaced by oscillatory and diflfiisional motions. 

Figure C2.12.1. Origin of ion exchange capacity in zeolites. Since every oxygen atom contributes one negative charge to the tetrahedron incoriDorated in the framework, the silicon tetrahedron carries no net charge while the aluminium tetrahedron carries a net charge of-1 which is compensated by cations M.

Perego G, Millini R and Bellussi G 1998 Synthesis and characterization of molecular sieves containing transition metals in the framework Moiecuiar Sieves Science and Technoiogy vol 1, ed FI G Karge and J Weitkamp (Berlin ... 

Atomic-scale devices already projected pose design challenges at tlie quantum mechanical level. The framework of quantum computing is now being discussed in research laboratories [48, 49]. 

The topological (or Berry) phase [9,11,78] has been discussed in previous sections. The physical picture for it is that when a periodic force, slowly (adiabatically) varying in time, is applied to the system then, upon a full periodic evolution, the phase of the wave function may have a part that is independent of the amplitude of the force. This part exists in addition to that part of the phase that depends on the amplitude of the force and that contributes to the usual, dynamic phase. We shall now discuss whether a relativistic electron can have a Berry phase when this is absent in the framework of the Schrddinger equation, and vice versa. (We restrict the present discussion to the nearly nonrelativistic limit, when particle velocities are much smaller than c.)... 

Until now we have implicitly assumed that our problem is formulated in a space-fixed coordinate system. However, electronic wave functions are naturally expressed in the system bound to the molecule otherwise they generally also depend on the rotational coordinate 4>. (This is not the case for E electronic states, for which the wave functions are invariant with respect to (j> ) The eigenfunctions of the electronic Hamiltonian, v / and v , computed in the framework of the BO approximation ( adiabatic electronic wave functions) for two electronic states into which a spatially degenerate state of linear molecule splits upon bending. 

On the basis of tbe above analyses, it follows that them is no need to compute multidimensional potential surfaces if one wishes to handle the R-T effect in the framework of the model proposed. In spite of that, such computations were carried out in [152] in order to demonstrate the reliability of the model for handling the R-T effect and to estimate the range in which it can safely be applied in its lowest order (quadratic) approximation. The 3D potential surfaces involving the variation of the bending coordinates pi, p2 and the relative azimuth angle 7 = 4 2 1 were computed for both component of the state. 

The present perturbative beatment is carried out in the framework of the minimal model we defined above. All effects that do not cincially influence the vibronic and fine (spin-orbit) stracture of spectra are neglected. The kinetic energy operator for infinitesimal vibrations [Eq. (49)] is employed and the bending potential curves are represented by the lowest order (quadratic) polynomial expansions in the bending coordinates. The spin-orbit operator is taken in the phenomenological form [Eq. (16)]. We employ as basis functions... 

As in the case of H electronic states of tetraatomic molecules, because of generally high degeneracy of zeroth-order vibronic leves only several particular (but important) coupling cases can be handled efficiently in the framework of the pertnrbation theory. We consider the following paiticnlai" cases ... 

The quasidiabatic framework is defined as the framework for which the conditions in Eqs. (10) are replaced by the following less stricked ones [81] ... 

The present paper is organized as follows In a first step, the derivation of QCMD and related models is reviewed in the framework of the semiclassical approach, 2. This approach, however, does not reveal the close connection between the QCMD and BO models. For establishing this connection, the BO model is shown to be the adiabatic limit of both, QD and QCMD, 3. Since the BO model is well-known to fail at energy level crossings, we have to discuss the influence of such crossings on QCMD-like models, too. This is done by the means of a relatively simple test system for a specific type of such a crossing where non-adiabatic excitations take place, 4. Here, all models so far discussed fail. Finally, we suggest a modification of the QCMD system to overcome this failure. 

---