E Computer Programs

Huff, J. E., Computer Programming For Runaway Reaction Venting, I. Chem. E. Symposium Series 85, 109-129, 1984. 

Ball, W. E., Computer Programs for Distillation, paper presented at the 44th National Meeting of AIChE, New Orleans, February 27, 1961. 

The Rekker approach is still used with revised Z/ systems, e.g., in the software program Z/SYBYL [8]. Over recent decades various other substructure-based approaches have been developed that are mostly implemented and available as computer programs. 

Experience has shown that is better to obtain basis sets in electronic form than paper form since even slight errors in transposition will affect the calculation results. Some basis sets are included with most computer programs that require them. There is also a form page on the Web that allows a user to choose a basis and specify a format consistent with the input of several popular computational chemistry programs at http //www.emsl.pnl.gov 2080/forms/basisform.htm. The basis set is then sent to the user in the form of an e-mail message. 

R. J. Kelly and R. E. Wheeling, A Digital Computer Program fior Optimifing Non-linear Functions, Mobil Oil Corp., Research Dept., Central Research... 

J. B. EusseU, E. B. Henry, and H. N. MarshaU, MOCUS A Computer Program to Obtain Minimal Cut Sets from Fault Trees, Report 1156, Aerojet Nuclear Co., Idaho EaUs, Idaho, 1974. 

However, the total number of equilibrium stages N, N/N,n, or the external-reflux ratio can be substituted for one of these three specifications. It should be noted that the feed location is automatically specified as the optimum one this is assumed in the Underwood equations. The assumption of saturated reflux is also inherent in the Fenske and Underwood equations. An important limitation on the Underwood equations is the assumption of constant molar overflow. As discussed by Henley and Seader (op. cit.), this assumption can lead to a prediction of the minimum reflux that is considerably lower than the actual value. No such assumption is inherent in the Fenske equation. An exact calculational technique for minimum reflux is given by Tavana and Hansen [Jnd. E/ig. Chem. Process Des. Dev., 18, 154 (1979)]. A computer program for the FUG method is given by Chang [Hydrocarbon Process., 60(8), 79 (1980)]. The method is best applied to mixtures that form ideal or nearly ideal solutions. 

To find the best a priori conditions of analysis, the equilibrium analysis, based on material balances and all physicochemical knowledge involved with an electrolytic system, has been done with use of iterative computer programs. The effects resulting from (a) a buffer chosen, (b) its concentration and (c) complexing properties, (d) pH value established were considered in simulated and experimental titrations. Further effects tested were tolerances in (e) volumes of titrants added in aliquots, (f) pre-assumed pH values on precision and accuracy of concentration measured from intersection of two segments obtained in such titrations. 

Computer program PROGS 1 determines the number of tanks, the varianee, dispersion number, and the Peelet number from Hull and von Rosenberg data. The results of the simulation suggest that about three stirred tanks in series are equivalent to the RTD response eurve. Figure 8-44 shows the shows E(6), Fe p(6), and Fjy[gjgi(6) versus 6. 

The reaction flow-charts of Part Two, and indeed all chemical formulae which appear in this book, were generated by computer. The program used for these drawings was ChemDraw adapted for the Macintosh personal computer by Mr. Stewart Rubenstein of these Laboratories from the molecular graphics computer program developed by our group at Harvard in the 1960 s (E. J. Corey and W. T. Wipke, Science, 1969,166, 178-192) and subsequently refined. 

Consistency is important for inherently safer computer control applications. A number of empty or one-page incomplete notes were sent because [FIO] was page down in one computer E-mail program, while [FIO] was execute/send in another application. Critical information has been accidentally lost because [CTL-X] was exit in one program and delete in another. 

For two- and three-layered cross-ply and angle-ply laminates of E-glass-epoxy, Tsai [4-10] tabulates all the stiffnesses, inverse stiffnesses, thermal forces and moments, etc. Results are obtained for various cross-ply ratios and lamination angles, as appropriate, from a short computer program that could be used for other materials. 

Some programs require only a few days to completely program for general purpose use, while some others require several montlis of continuous effort. Whenever more than one individual is expected to use the computer program, it is good practice to obtain the several tiews on attacking the problem, i.e., qqje of input data, solution approach, range of variables, fixed conditions and type and form of output or results. 

Nutter uses their owti proprietary computer program and not the conventional GPDC Chart shown in Figures 9-21B-E. Values shown developed by Kister [90] from data supplied by Nutter Engineering Co., a Harsco Corp. 

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