Cross simulation

We have perfomied some simulations of the eddy current distribution in a test object for a spiral coil and a circular one (see Fig. 4.1). Both coils had 9 turns and the excitation current was 6 mA. Figs. 4.1 show the cross section of the sample at the location of the crack and the amplitude of the eddy current density. One observes a 1.5 higher current density at the sides of the crack for the case of the circular coil. 

In several generating banks inspected, a number of tubes have been found with eccentricity exceeding 1,0 mm and in one extreme case 2,0 mm, or 40 % of the nominal wall thickness was noted. A conceptual diagram of tire cross section of a concentric tube and a simulated plot of the wall thickness scan is presented in figure 3. The scan presented in figure 2 is a relatively concentric tube less than 0,2 mm of wall variation. 

Larson R S 1986 Simulation of two-dimensional diffusive barrier crossing with a curved reaction path Physica A 137 295-305... 

Figure Bl.24.13. A thin film of LaCaMn03 on an LaA103 substrate is characterized for oxygen content with 3.05 MeV helium ions. The sharp peak in the backscattering signal at chaimel 160 is due to the resonance in the scattering cross section for oxygen. The solid line is a simulation that includes the resonance scattering cross section and was obtained with RUMP [3]. Data from E B Nyeanchi, National Accelerator Centre, Fame, South Africa.

The parameter /r tunes the stiffness of the potential. It is chosen such that the repulsive part of the Leimard-Jones potential makes a crossing of bonds highly improbable (e.g., k= 30). This off-lattice model has a rather realistic equation of state and reproduces many experimental features of polymer solutions. Due to the attractive interactions the model exhibits a liquid-vapour coexistence, and an isolated chain undergoes a transition from a self-avoiding walk at high temperatures to a collapsed globule at low temperatures. Since all interactions are continuous, the model is tractable by Monte Carlo simulations as well as by molecular dynamics. Generalizations of the Leimard-Jones potential to anisotropic pair interactions are available e.g., the Gay-Beme potential [29]. This latter potential has been employed to study non-spherical particles that possibly fomi liquid crystalline phases. 

Schulten, K. Curve crossing in a protein coupling of the elementary quantum process to motions of the protein. In Quantum mechanical simulation methods for studying biological systems, D. Bicout and M. Field, eds. Springer, Berlin (1996) 85-118. 

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.

The time for classical simulated annealing increases exponentially as a function of the ratio of the energy scales /AU. However, for 5 > 1 the situation is qualitatively different. As a result of the weak temperature dependence in the barrier crossing times, the time for simulated annealing increases only weakly as a power law. 

Caustics The above formulae can only be valid as long as Eq. (9) describes a unique map in position space. Indeed, the underlying Hamilton-Jacobi theory is only valid for the time interval [0,T] if at all instances t [0, T] the map (QOi4o) —> Q t, qo,qo) is one-to-one, [6, 19, 1], i.e., as long as trajectories with different initial data do not cross each other in position space (cf. Fig. 1). Consequently, the detection of any caustics in a numerical simulation is only possible if we propagate a trajectory bundle with different initial values. Thus, in pure QCMD, Eq. (11), caustics cannot be detected. 

Force a geom ctric param etcr to cross a barrier diiriti g a geoin e-try optimi/,alioTi or molecular dynamics simulation. 

The Merck molecular force field (MMFF) is one of the more recently published force fields in the literature. It is a general-purpose method, particularly popular for organic molecules. MMFF94 was originally intended for molecular dynamics simulations, but has also seen much use for geometry optimization. It uses five valence terms, one of which is an electrostatic term, and one cross tenn. 

Commercially produced elastic materials have a number of additives. Fillers, such as carbon black, increase tensile strength and elasticity by forming weak cross links between chains. This also makes a material stilfer and increases toughness. Plasticizers may be added to soften the material. Determining the effect of additives is generally done experimentally, although mesoscale methods have the potential to simulate this. 

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