Structural reconstruction - annealing method

Two correlation functions can then be used (i) the two-point correlation function S2E) which is obtained by randomly tossing a line segment of r length with a specific orientation and counting the number of times that the beginning (jc) and the end (x -h r) of the line fall in phase j. (ii) The lineal-path function (LPF) which is defined as the probability of finding a line segment with end points at x and x + r entirely in phase j. The S2F was applied at the two phases and the 

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For zeolites, the simulated annealing method has been used to solve the structures of some new materials [35], including the product that results from a framework reconstruction on dehydration of Na6(ZnAs04)6.8H20 with the sodalite structure at 190°C [43] and the novel aluminosilicate UiO-7 [44], Analogously to the impact of simiilated annealing in structure solution sind hypothetic framework structure development, simulation will also be an exciting medium for new approaches to structure completion and refinement. 

Although a method called annealing method (Capel et al, 2009 Jiao et al, 2008 Patelli and Schueller, 2009 Torquato, 2002 Zhao et al, 2007) can also be applied, for simplicity, our reconstruction method considers, for now, only one filter the two-point correlation function (volume fraction). Later in this chapter the aimealing method is also used in conjunction with statistical information from real structures. 

An alternative to stochastic reconstruction of multiphase media is the reconstruction based on the direct simulation of processes by which the medium is physically formed, e.g., phase separation or agglomeration and sintering of particles to form a porous matrix. An advantage of this approach is that apart from generating a medium for the purpose of further computational experiments, the reconstruction procedure also yields information about the sequence of transformation steps and the processing conditions required in order to form the medium physically. It is thereby ensured that only physically realizable structures are generated, which is not necessarily the case when a stochastic reconstruction method such as simulated annealing is employed. 

The Au(l 11) is often employed in air and ECSTM due to its inertness. The Au(l 11) can be prepared as a thin film grown on mica or glass.Gold beads can also be used as substrates. They are formed by melting the end of a wire on a torch following the method of Clavilier. The beads present flat areas suitable for molecular adsorption. The Au surfaces are cleaned by thermal annealing in a flame before molecular adsorption. When well prepared, the Au(lll) surface presents a reconstruction known as 22 xJ3. This structure is characterized by a pair of dislocation lines and is sometimes preserved upon molecular adsorption. Other compounds promote the lifting of the reconstruction. The other low Miller index faces of Au. namely, Au(l 10) and Au(lOO), normally employed as monocrystals, were also studied. 

In this annealing technique, the scaling method was applied for two scales. Scales are defined based on different observable structures at different resolutions of SEM and their statistical information. The annealing stochastic reconstruction and the direct simulation of the charge continuity equation are performed in the following subsections. 

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