Computer program for the design

The company he founded in 1986, Goodfellow Consultants Inc., receited the 1992 Canada Award for Business Excellence (CABE) in the environmem field for the development of a computer program for the design of specialized industrial ventilation systems. Dr. Gtxidfellow is a recognized expert in the en tiiation, air pollution control, and air quality area.s. 

A detailed account of the methods used for the stresses analysis of tube sheets is given by Jawad and Farr (1989), and Singh and Soler (1992). Singh and Soler give computer programs for the design of the principal types of tube-plate. 

When our group started in 1972 to develop a computer program for the design of syntheses, we based it on a mathematical model of constitutional chemistry4,5. ... 

The mathematical model chosen as a basis is confined to constitutional chemistry. The formal concepts for the treatment of the stereochemical features of molecules and reactions have been given elsewhere10, and a computer program based on these ideas is being developed. For the initial phase of the development of a computer program for the design of syntheses, stereochemistry has temporarily been set aside to concentrate on the more important aspects of constitutional chemistry. 

Eppler, R. and Somers, D. (1980). A computer program for the design and analysis of low-speed airfolis. NASA TM-80210. 

Manipulation of Chemical Information, W. T. Wipke, S. R. Heller, R. J. Feldmann, and E. Hyde, Eds., Wiley, New York, 1974, pp. 129—145. CICLOPS—A Computer Program for the Design of Synthesis on the Basis of a Mathematical Model. 

Marsili, M. and Sailer, H. (1993). Analogs A Computer Program for the Design of Multivariate Sets of Analog Compounds. J.ChemJnf.Comput.Sci., 33,266-269. 

De Leye and Froment [1986b] developed a general computer program for the design and simulation of plate absorbers. The calculations proceed per plate and yield, since they are based on the above equations, the true number of plates — i.e., not the theoretical number, which has to be adapted afterward for the plate efficiency. An example of the results of an application of the approach developed above is given in what follows. 

Ugi I, Bauer J, Baumgartner R, Fontain E, Forstmeyer D, Lohberger S (1988) Computer assistance in the design of syntheses and a new generation of computer programs for the solution of chemical problems by molecular logic, Pure Appl Chem 60 1573... 

Groth T, Falk H, Westgard JO. An interactive computer simulation program for the design of statistical control procedures in clinical chemistry. Comput Programs Biomed 1981 13 73-86. 

While this approach still requires the melting temperature of the substance in question, that is, requires its existence, the full in silico calculation based on the structural formula is now possible. Several recent publications present computational programs for the prediction of solubility. These approaches are being used for the pre-screening of candidates in advance of their synthesis, or for the design of combinatorial libraries. In a review of the different methodologies and the quality of results obtained from the most useful procedures it is concluded that viable procedures now exist for the determination of solubility with less than 1 log unit uncertainty. This uncertainty is judged to be adequate for use in the above processes. In parallel with this, combination of a newly miniaturized shake flask experimental method and a computational approach for solubility prediction has been published. ... 

An attempt in this direction has, in fact, been made by Preuss >, who recognized the importance of the above problem and developed methods for the treatment of the "incomplete associations of atoms which contain the FIEM (see Section A.) as subsets. The complexity of the Preuss approach limits its application to systems which contain much fewer nuclei and electrons than those involved in complicated chemical problems, such as synthetic design. For the latter, a different type of theory is needed, a theory that affords insights into the relations between complex chemical systems, without the sometimes formidable effort of solving the pertinent quantum mechanical problems. It is, however, conceivable that the potential energy surfaces of polyatomic systems will be the basis of future computer programs for the solution of chemical problems. 

In the development of the computer program for the propellant tank pressurization-system analysis outlined in this paper, some theoretical rigor was sacrificed for application flexibility. This flexibility enables the design engineer to run system-trade studies which account for effects of ... 

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