CRYSTALS package

This strategy has been successfully applied to infinite periodic 1-D chains of Li atoms [28], through the first symmetry-broken application of the ab-initio UHF version of the Torino s CRYSTAL package [29]. The results of this work and of further treatments of 2-D lattices of Li and even Mg (Lepetit and coworkers, to be published) all confirm the validity of the intersticial picture. This is a case where the symmetry-broken HF solutions have led to a completely new picture of the electronic assembly. 

Fig. 7. Molecular structures of KCPh3.L. L = PMDTA, 11, diglyme, 12, and the asymmetric unit and crystal packaging of KCPh,.THF, 13. (Reprinted with permission from H. Viebrock ef al., J. Organomet. Chem. 1995, 491, 19. Copyright 1995 Elsevier Science SA.)...

This is the method used by the commercial software packages Crystal Ball and RISK . The method is ideally suited to computers as the description of the method will reveal. Suppose we are trying to combine two independent variables, say gross reservoir thickness and net-to-gross ratio (the ratio of the net sand thickness to the gross thickness of the reservoir section) which need to be multiplied to produce a net sand thickness. We have described the two variables as follows ... 

YAcHMOP stands for yet another extended Hiickel molecular orbital package. The package has two main executables and a number of associated utilities. The bind program does molecular and crystal band structure extended Hiickel calculations. The viewkel program is used for displaying results. We tested Version 3.0 of bind and Version 2.0 of viewkel. 

Polyester sheet products may be produced from amorphous poly(ethylene terephalate) (PET) or partiaHy crystallized PET. Acid-modified (PETA) and glycol modified (PETG) resins are used to make ultraclear sheet for packaging. Poly(butylene terephthalate) (PBT) has also been used in sheet form. Liquid-crystal polyester resins are recent entries into the market for specialty sheet. They exhibit great strength, dimensional stabHity, and inertness at temperatures above 250°C (see Polyesters,thermoplastic). 

Sodium fluoride is normally manufactured by the reaction of hydrofluoric acid and soda ash (sodium carbonate), or caustic soda (sodium hydroxide). Control of pH is essential and proper agitation necessary to obtain the desired crystal size. The crystals are centrifuged, dried, sized, and packaged. Reactors are usually constmcted of carbon brick and lead-lined steel, with process lines of stainless, plastic or plastic-lined steel diaphragm, plug cock, or butterfly valves are preferred. 

The same reactants are used for manufacture as for sodium fluoride. An excess of acid is required to crystallize the bifluoride. The crystals are dewatered, dried, sized, and packaged. Cooling of the reaction is necessary to avoid over-heating and decomposition. Reactors and auxiUary equipment are the same as for sodium fluoride. 

The potassium permanganate crystals are dried at atmospheric pressure below 150°C, cooled, and packaged. Care is taken to prevent heating the product above 200°C during drying to avoid autocatalytic exothermic decomposition of the product. 

Because of the capacity to tailor select polymer properties by varying the ratio of two or more components, copolymers have found significant commercial appHcation in several product areas. In fiber-spinning, ie, with copolymers such as nylon-6 in nylon-6,6 or the reverse, where the second component is present in low (<10%) concentration, as well as in other comonomers with nylon-6,6 or nylon-6, the copolymers are often used to control the effect of sphemUtes by decreasing their number and probably their size and the rate of crystallization (190). At higher ratios, the semicrystalline polyamides become optically clear, amorphous polymers which find appHcations in packaging and barrier resins markets (191). 

Gumylphenol. -Cumylphenol (PGP) or 4-(1-methyl-l-phenylethyl)phenol is produced by the alkylation of phenol with a-methylstyrene under acid catalysis. a-Methylstyrene is a by-product from the production of phenol via the cumene oxidation process. The principal by-products from the production of 4-cumylphenol result from the dimerization and intramolecular alkylation of a-methylstyrene to yield substituted indanes. 4-Cumylphenol [599-64-4] is purified by either fractional distillation or crystallization from a suitable solvent. Purification by crystallization results in the easy separation of the substituted indanes from the product and yields a soHd material which is packaged in plastic or paper bags (20 kg net weight). Purification of 4-cumylphenol by fractional distillation yields a product which is almost totally free of any dicumylphenol. The molten product resulting from purification by distillation can be flaked to yield a soHd form however, the soHd form of 4-cumylphenol sinters severely over time. PGP is best stored and transported as a molten material. 

In Japan, sulfamic acid is produced and suppHed in crystal form. It is packaged in 25-kg net weight paper bags and in 600-kg, 700-kg, and 750-kg resinous dexible containers. The tmddoad price (fob Japan) is 1—2/kg. Three principal uses of sulfamic acid are in chemical cleaning, as sulfonation reagent, and for use in synthetic sweetener. 

Stannic Chloride Pentahydrate. Stannic chloride pentahydrate [10026-06-9] is a white, crystalline, deHquescent soHd that is soluble in water or methanol and stable at 19—56°C. It is used in place of the anhydrous chloride where anhydrous conditions are not mandatory. It is easier to handle than the fuming anhydrous Hquid form. The pentahydrate is prepared by dissolving stannic chloride in hot water, thereby forming the pentahydrate at a temperature above the melting point and crystallizing by cooling. The cake is broken into small lumps for packaging. 

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