Snapshots

Simulations of that kind result in a wide variety of A-scans and wavefront snapshots. The first screening of this material reveals, that the simulations in which the transducer is coupling partly to the V-butt weld and partly to the steel exhibit quite a number of pulses in the A-scans because the coupling at the interface of the weld results — due to the anisotropic behavior of the weld — in a complicated splitting of the transmitted wavefront. The different parts of the splitted wavefront are reflected and diffracted by the backwall, the interface, and — if present — by the notch and, therefore, many small signals are received by the transducer, which can only be separated and interpreted with great difficultie.s. 

The following observations are discussed in detail and supported by EFIT wavefront snapshots ... 

Figure 3 Snapshots of the shear wavefronts for different types of weld material to show the direction of the wave unit vector k (a phase velocity unit vector Cp ) and the group velocity unit vector...

Notch tip With perpendicular grain orientation no notch tips are detected. The snapshots (see Fig. 7 second and third snapshot from top on the right) show that in the direction to the receiver there is a gap in the reflected / diffracted quasi shear wavefront. In contrast, the notch tips can be detected within the herringbone structure. 

Using now the phase matching condition, it can be seen that besides the quasi shear wave (qSV) which is obtained as usual, a second quasi shear wave (qSV(2)) results from the upper quasi shear wave part. Since the direction of the group velocity vector points downwards this wave is able to propagate and can be seen in the snapshot (see Fig. 10) if a is properly adjusted, i.e. is pointing upwards as in Fig. 2. 

For the practical evaluation of the algorithm described previously it is integrated into the NDT Sean Manager system (DBA Systems Inc, Melbourne, FL, U.S.A). This system allows film digitisation, display, evaluation and archiveraent of images /3,4/ and was developed for the needs of computer based industrial NDT film inspection. A snapshot of the user interfaee for wall thickness evaluation is shown in fig. 3. 

From a snapshot at time x, the spatial eorrelation funetion xlV lO, T))can be eomputed, where... 

When looking at the snapshots in Figure A3.13.6 we see that the position of maximal probability oscillates back and forth along the stretching coordinate between the walls at = -20 and +25 pm, with an approximate period of 12 fs, which corresponds to the classical oscillation period r = 1 / v of a pendulum with... 

The wave paeket motion of the CH eliromophore is represented by simultaneous snapshots of two-dimensional representations of the time-dependent probability density distribution... 

The third important source for infonnation on modem Raman spectroscopy are the books cataloguing the proceedings of the International Conference on Raman Spectroscopy (ICORS) [37]. ICORS is held every two years at various international locations and feahires hundreds of contributions from leading research groups covering all areas of Raman spectroscopy. Although the published presentations are quite limited in lengdi, they each contain references to the more substantial works and collectively provide an excellent overview of current trends m Raman spectroscopy. A snapshot or brief sununary of the 1998 conference appears at the end of this chapter. 

Clearly the broad survey of current activity in Raman spectroscopy revealed by this simple snapshot promises an exciting flitiire tiiat is likely to find surprising new applications, even as present methods and applications become refined. 

Figure C2.3.7. Snapshot of micelle of sodium octanoate obtained during molecular dynamics simulation. The darkest shading is for sodium counter-ions, the lightest shading is for oxygens and the medium shading is for carbon atoms. Reproduced by pennission from figure 2 of [36].

Flynn G W, Michaels C A, Tapalian C, Lin Z, Sevy E and Muyskens M A 1997 Infrared laser snapshots vibrational, rotational and translational energy probes of high energy collision dynamics Highly Excited Molecules Relaxation, Reaction, and Structure ed A Mullin and G Schatz (Washington, DC ACS)... 

Development of laser technology over the last decade or so has permitted spectroscopy to probe short-time events. Instead of having to resort to the study of reactants and products and their energetics and shuctures, one is now able to follow reactants as they travel toward products. Fast pulsed lasers provide snapshots of entire molecular processes [5] demanding similar capabilities of the theory. Thus, explicitly time-dependent methods become suitable theoretical tools. 

The evolution of a wavepacket representing the H -b H2 scattering reaction for a particular set of inifial conditions is plotted on Figure 2 as a series of snapshots. To display the three-dimensional (3D) wavepacket on a two-dimensional (2D) plot, the reduced density... 

The evolution of the nuclear wavepacket is also traced by a number of snapshots of the absolute values of the wavepacket, again integrating over the... 

Figure 2. Wavepacket dynamics of the H + H H2 + H scattering reaction, shown as snapshots of the density (wave packet amplitude squard) at various times, The coordinates, in au, are described in Figure la, and the wavepacket is initially moving to describe the H atom approaching the H2 molecule. The density has been integrated over the angular coordinate, The PES is plotted for the collinear interaction geometry, 0 180, ...

Figure 4. Wavepackec dynamics of photoexcitadon, shown as snapshots of the density (wavepacket amplitude squared) at various times. The model is a 2D model based on a single, uncoupled, state of the butatriene redical cation. The initial structure represents the neutral ground-state vibronic wave function vertically excited onto the A state of the radical cation.

Fig. 6. Snapshot from a dynamic density functional simulation of the self-organisation of the block copolymer PL64 (containing 30 propylene oxide rmd 26 ethylene oxide units (EO)i3(PO)3o(EO)i3) in 70% aqueous solution. The simulation was carried out during 6250 time steps on a 64 x 64 x 64 grid (courtesy of B.A.C. van Vlimmeren and J.G.E.M. Praaije, Groningen).

The method has severe limitations for systems where gradients on near-atomic scale are important (as in the protein folding process or in bilayer membranes that contain only two molecules in a separated phase), but is extremely powerful for (co)polymer mixtures and solutions [147, 148, 149]. As an example Fig. 6 gives a snapshot in the process of self-organisation of a polypropylene oxide-ethylene oxide copolymer PL64 in aqueous solution on its way from a completely homogeneous initial distribution to a hexagonal structure. 

Fig. 7. Snapshots of rupture taken (A) at the start of the simulation (zcant = 0), (li) at ZcB.nl = 2.8 A, (C) at Zcnm = 4.1 A, (D) at Zcnm = 7.1 A, and (E) at Zcant = 10.5 A. The biotin molecule is drawn as a ball-and-stick model within the binding )ocket (lines). The bold dashed lines show hydrogen bonds, the dotted lines show selected water bridges.

Step 1 A short conventional MD simulation (typically extending over a few lOOps) is performed to generate an ensemble of protein structures x 6 71 (each described by N atomic positions), which characterizes the initial conformational substate. The 2-dimensional sketch in Fig. 9 shows such an ensemble as a cloud of dots, each dot x representing one snapshot of the protein. 

Fig. 10. Conformational flooding accelerates conformational transitions and makes them accessible for MD simulations. Top left snapshots of the protein backbone of BPTI during a 500 ps-MD simulation. Bottom left a projection of the conformational coordinates contributing most to the atomic motions shows that, on that MD time scale, the system remains in its initial configuration (CS 1). Top right Conformational flooding forces the system into new conformations after crossing high energy barriers (CS 2, CS 3,. . . ). Bottom right The projection visualizes the new conformations they remain stable, even when the applied flooding potentials (dashed contour lines) is switched off.

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