Amorphous computing

Table 5.3 Material parameters for crystalline and amorphous computational modules...

Solids can be crystalline, molecular crystals, or amorphous. Molecular crystals are ordered solids with individual molecules still identihable in the crystal. There is some disparity in chemical research. This is because experimental molecular geometries most often come from the X-ray dilfraction of crystalline compounds, whereas the most well-developed computational techniques are for modeling gas-phase compounds. Meanwhile, the information many chemists are most worried about is the solution-phase behavior of a compound. 

Ultem PEI resins are amber and amorphous, with heat-distortion temperatures similar to polyethersulfone resins. Ultem resins exhibit high modulus and ate stiff yet ductile. Light transmission is low. In spite of the high use temperature, they are processible by injection mol ding, stmctural foam mol ding, or extmsion techniques at moderate pressures between 340 and 425°C. They are inherently flame retardant and generate Httie smoke dimensional stabiUties are excellent. Large flat parts such as circuit boards or hard disks for computers can be injection-molded to maintain critical dimensions. 

At this point we should also recall another application of the already mentioned Bernal model of amorphous surface. Namely, Cascarini de Torre and Bottani [106] have used it to generate a mesoporous amorphous carbonaceous surface, with the help of computer simulation and for further application to the computer simulation study of adsorption. They have added a new component to the usual Bernal model by introducing the possibility of the deletion of atoms, or rather groups of atoms, from the surface according to some rules. Depending on the particular choice of those rules, surfaces of different porosity and structure can be obtained. In particular, they have shown examples of mono- as well as pohdispersed porous surfaces... 

K. Binder. Monte Carlo and molecular dynamics simulations of amorphous polymers. In J. Bicerano, ed. Computational Modeling of Polymers. New York Marcel Dekker, 1992, pp. 221-295. 

The refractive index of amorphous silicon is. within certain limits, a good measure for the density of the material. If we may consider the material to consist of a tightly bonded structure containing voids, the density of the material follows from the void fraction. This fraction / can be computed from the relative dielectric constant e. Assuming that the voids have a spherical shape, / is given by Bruggeman [61] ... 

Figure 5 Raman spectra of orthorhombic ethylene 1-hexene copolymer with band fitting. The crystalline band at 1,416 cm-1, and amorphous bands at 1,303 cm- and 1,080 cm- are used to compute the crystallinity content ac = 0.52, and the amorphous content aa = 0.42. (See Color Plate Section at the end of this book.)...

The interfacial zone is by definition the region between the crystallite basal surface and the beginning of isotropy. Due to the conformationally diffuse nature of this region, quantitative contents of the interphase are most often determined by indirect measures. For example, they have been computed as a balance from one of the sum of the fractional contents of pure crystalline and amorphous regions. The analysis of the internal modes region of the Raman spectrum of polyethylene, as detailed in the previous section of this chapter, was used to quantify the content of the interphase region (ab). 

The absorption factor of an amorphous or polycrystalline material is computed by summation of incremental contributions from each atom. Thus it is easily computed. 

A simple phenomenological method can be used to describe changing crystallinity from WAXS data of isotropic materials. It is based on the computation of areas in Fig. 8.2. First we search the border between first-order and second-order amorphous halo. For PET this is at 29 37° (vertical line in the plot). Then we integrate the area between the amorphous halo and the machine background. Let us call the area Iam. Finally we integrate the area between the crystalline reflections and the amorphous halo, call it Icr, and compute a crystallinity index... 

Several computed IDFs of iterated stochastic structures are presented in Fig. 8.40. As long as the crystallite thickness is uniform, the truncated exponentials of the amorphous thickness distributions are clearly identified in the IDF. 

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