Computer programs, sources

No external heat source is required. In all types of steelmaking that employ pig iron, which melts at temperatures well below low carbon steel, the heat balance between exothermic oxidation of elements, such as C, Si, and Mn, and the cooling provided by scrap or sometimes other endothermic coolants, such as iron ore, are critical issues. The numerical factors are well understood and are routinely contained in computer programs used by operators. If the balance is such that the temperature after blowing is too high, refractory consumption is increased significantly. 

The QRA project team can select the appropriate technical approach once you specify the study objectives, and together you can define the scope. A variety of modeling techniques and general data sources (discussed in Section 3.2) can be used to produce the desired results. Many computer programs are now available to aid in calculating risk estimates, and many automatically give more answers than you will need. The QRA team must take care to supply appropriate risk characteristics that satisfy your study objectives—and no more. 

Algorithm, recognition Computer programs or instruction sets for the recognition of specific phenomena from a processing of data acquired for the system from some external source. 

A specialized computer program has been developed at PLASTEC to provide rapid access to data describing the influence of propints and expls on the behavior of polymers. Termed COMPAT for short — it is the only known central source of this type information, obtained from tests conducted at ARRADCOM and a wide assortment of data published in the open literature... 

The term "structural genomics" is used to describe how the primary sequence of amino acids in a protein relates to the function of that protein. Currently, the core of structural genomics is protein structure determination, primarily by X-ray crystallography, and the design of computer programs to predict protein fold structures for new proteins based on their amino acid sequences and structural principles derived from those proteins whose 3-dimensional structures have been determined. Plant natural product pathways are a unique source of information for the structural biologist in view of the almost endless catalytic diversity encountered in the various pathway enzymes, but based on a finite number of reaction types. Plants are combinatorial chemists par excellence, and understanding the principles that relate enzyme structure to function will open up unlimited possibilities for the... 

Two sources to obtain this necessary information are the use of data bases and through experimental determinations. Enthalpies of reaction, for example, can be estimated by computer programs such as CHETAH [26, 27] as outlined in Chapter 2. The required cooling capacity for the desired reactor can depend on the reactant addition rate. The effect of the addition rate can be calculated by using models assuming different reaction orders and reaction rates. However, in practice, reactions do not generally follow the optimum route, which makes experimental verification of data and the determination of potential constraints necessary. 

While the manipulations involved in the practice of one electron MO theory are simple, it is clear that, unless someone is well familiar with the intricacies involved, mistakes can easily be made. We hope that in Part II we have provided sufficient warning of the pitfalls which await the careless and/or inexperienced worker who tries to apply MO methodology to a chemical problem. Needless to say, the proliferation of canned computer programs capable of performing quantum mechanical calculations of varied degrees of sophistication, makes forays into the theoretical arena irresistible to nonexperts. Whether this will turn out to be a panacea or a source of confusion for the experimentalists remains to be seen. 

EXAMS (Exposure alysis Modeling stem) is an elaborate computer program that predicts the fate of organic chemicals in aquatic systems (24). Most input data can be easily measured, calculated, or obtained from literature sources. For this reason, the program is readily accessible to chemists for use as a predictive tool. 

The computer program used in this chapter has been made publicly available under an Open Source Initiative BSD License at http //glare.sourceforge.net. This program is written in C++ and has been successfully compiled on diverse platforms such as Mac OS 10.X, Linux, IBM AIX, and Windows XR Under its current form, GLARE is mainly a command line application that is invoked identically on any of the platforms. Details of the parameters and options can be found at the aforementioned web site. 

Candidates may freely utilise modem computational aids. However, when these aids are employed, the candidate should clearly indicate the extent of his own contribution, and the extent of the assistance obtained from other sources. For computer programs which have been prepared by the candidate himself, a specimen print-out should be appended to the report. Programs from other sources should only be used by the candidate provided adequate documentation of the program is freely available in recognised technical publications. The candidate must demonstrate clearly that he fully understands the derivation of the program, and the significance and limitation of the predictions. 

Source CrystalMaker, a powerful computer program for the Macintosh, by David Palmer, CrystalMaker Software Ltd., Begbroke Science Park, Bldg. 5, Sandy Lane, Yarnton, Oxfordshire, OX51PF, UK.)... 

The manuscript was almost finished when we learned of the CrystalMaker computer program. Many structures in the Crystal-Maker library were added and many figures were redone. The availability of many silicate structures resulted in Chapter 10, including structures of silica and some silicates moved from earlier chapters. Later thousands of other structures were made available in CrystalMaker by Professor Yoshitaka Matsushita of the University of Tokyo. Many of these were added or structures from other sources were replaced. 

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