COMPUTERS IN THE CHEMICAL WORLD
- PAST, PRESENT, AND FUTURE
Seven years have elapsed since the American of computers has been, it has lagged far behind the Chemical Society has given full attention [IND.ENGL use in other technological areas. One factor recomputers sponsible is the more d s c u l t mathematical formuCHEM.43, 2441-86 (1952)] to the role ginaering. lation of some fundamental processes, coupled with are playing in chemistry and chemic The purpose of the symposium publi n the fol- considerable uncertainty regarding fundamental lowing pages is to summarize the gains of the inter- data. Another factor is the lack of familiarity which vening years, to take a good look at where we stand still remains concerning the extraordinary ability of today and, most important, to extrap e recent these machines to solve the most complex problems omputer encountered in practice. growth in an effort to grasp the scope domination in the chemical world of tomorrow. The papers that follow cover four main topics: a In 1951, the only computers (by current definition) historical review, a descripton of modern installations, were installed in a handful of government and univer- a series typifying the best work being done on large sity laboratories. Today, there are over 250 large- machines today, and some prognostications of future scale computers, as well as nearly 2000 small and in- developments. termediate machines. Many of the major colleges ASCHER OPLERl and universities are making good use of computers. The Dow Chemical Co. Most of the larger chemical companies have at least New York, N. Y. one computer. Rapid as the development of chemical applications 1 Present address, Computer Usage CO.,Inc., New York, N. Y.
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JACK SHERMAN The Texas Co., Beacon, N. Y.
Development of Digital Computer Applications
PRIOR
to the introduction of the calculating punch in connection with punched card accounting, the only digital computing machines generally available to industry were desk calculators. These machines have virtually no capacity to store intermediate answers needed for subsequent computations within the same problem. The operator wrote down each result and later manually introduced it into the machine as required. The time needed to do the arithmetic was invariably the limiting factor in determining the practicability of any given data-processing problem. Consequently, results of computation were frequently much less reliable than the state of chemical knowledge requiredsimplifying assumptions had to be made in the theory to limit the amount of computation. For example, in the design of a distillation column, it was common practice to assume that the vapor-liquid equilibrium for each component is given by y, = &xi, in which K, the equilibrium constant, depends
upon the temperature, the particular component, and the particular mixture involved. In using desk calculators, every possible aid is employed in reducing the amount of arithmetic to be done-for example, charts, graphs, and tables, in which the entries occur at sufficiently small intervals to permit linear interpolation. However, this additional burden on the machine operator increases the probability of error in the final results, so that it is common practice to repeat part or all of the manual steps to check the final results, thus furcreasing the time required. ny chemical computations are of the trial and error type, such that a number of possible alternatives should be evaluated. When the computation time for each situation is long, the number of alternatives must be restricted. Thus, the advantages of utilizing a large capacity, high speed digital computing machine were realized before such machines were generally available.
Development of Digital Machines Reprints of this group of articles may be purchased at $1.00 for single copies or for $0.75, in lots of ten or more. Address Special Issue Sales Department, American Chemical Society, 1155 16th St., N.W., Washington 6, D. C.
During the late 1940’s, the first uses of punched card accounting machines for scientific computations required panel board wiring to define the sequence of computational steps. Because each application has its own set of arithmetic steps, it was necessary to wire a large
number of boards to perform a variety of computations. Thus, although these early punched card methods eliminated the necessity of writing intermediate results on paper, the time required to wire panel boards and the card handling necessary for most problems was still too great to permit high computation speeds. Nevertheless, punched card accounting machines were of real help in technical computations. Applications in the chemical field during this period included infrared and mass spectrometer analyses, distillation column design, chemical equilibria calculations of manycomponent systems, and crystal structure calculations. The electromechanical punched card machines used for such standardized accounting tasks as payroll are relatively efficient because many parallel operations can be carried out. I t is not necessary to process each employee’s payroll operations from beginning to end before the next employee is considered. However, in technical problems, sequential operation is usually necessary, and the sequence ofcomputational steps cannot be specified at the outset, as the course of the computation depends upon intermediate results. Consequently, it was realized quite early that if computation speed for technical problems was to be increased significantly intermediate card handling must be minimized, and the computer must
be able to alter automatically the course of the computation, dependent upon intermediate results. A significant advance in the reduction of card handling was the IBM card programmed calculator (1949), which consisted of standard accounting machines only slightly modified to permit a tabulator, a reproducer, and electronic calculating punch to be interconnected. CPC, as it was designated, utilized card programming rather than wire programming, and results were printed on the tabulator without intermediate card punching. However, the ability of a machine to control computational flow had to await development of the stored program concept. I n 1945, the first all electronic computer was constructed at the University of Pennsylvania’s Morse School of Electrical Engineering. This machine was called ENIAC (electronic numerical integrator and computer). Subsequently, an intensive amount of university research was devoted to electronic computers. This culminated in their commercial availability about 1951, starting with Univac, and followed in rapid succession b3 IBM 701, 702, 704, and 705, ERA 1103, and others. At the present time, a wide range of computers is available, so that for most technical problems in the chemical industry, the feasibility of carrying out a data processing study is not limited by machine capacity but, rather, by the time required to obtain the data, perform the mathematical analysis, and write the instructions for the machine in a suitable coding system.
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Development of Computer Applications When computer applications first utilized machines beyond the range of desk calculators, the problems were the relatively small ones heretofore solved with desk machines. Some spectacular successes were obtained in these pioneering efforts, resulting in over-optimism and inevitable disappointments in regard to the capabilities of computers. For example, intrinsic machine speed was often cited as a n index of over-all performance, without recognizing that for many problems the time required to formulate the problem and do the coding greatly exceeded the computation time. However, as experience was gained as larger and more versatile machines became available, the scope and variety of problems rapidly increased. At the present time, the range of problems which utilize computers for their solution covers every phase of technical and business activity. These are too numerous to list, although a detailed description is available [Williams, T. J., Johnson, R. C., Rose, A., J . Assoc. Computing Machines 4, 393 (1957)l. The broad categories include : Data-processing activities common to all business enterprises, such as inventory control, sales forecasting, transportation scheduling, economic analysis. Research and development; for example, thermodynamic and kinetic computations relating to new processes and to new products. Plant design, plant operations, quality
control of raw materiaIs, intermediate, and finished products. I n the petroleum industry, exploration and production of crude oil and gas. Information retrieval. There is a wide range of activity in computer usage among petroleum and chemical companies. Some have spent millions. Others have done virtually nothing u p to the present time. Even where there is considerable activity among similar companies, for example, among the major petroleum companies, there is no uniformity in type of application. I n some cases, refining is emphasized, in others, production of oil is emphasized, and in still others, management problems are the main interest. The number of electronic computers in use and on order among the chemical companies is difficult to state precisely. At the end of 1957, the number of machines in the so-called medium size and large size categories exceeded 100. However, in approximately half of the installations, computers are used for both accounting and scientific work. The incredibly fast development of computer applications has created a number of problems such as machine administration and communications which must be solved before the full benefits of computer usage can be realized. These difficulties are being overcome, and better machines are being developed. Consequently, in the next decade utilization of electronic digital computers will expand significantly activity of interest to the chemical industry. RECEIVED for review March, 5, 1958 ACCEPTED JUIY29, 1958
J. W. REDDING
Standard Oil Co. (Indiana), Whiting, Ind.
Electronic Data Processing and Management in the Chemical and Petroleum Industry Electronic “brains” cannot substitute for management in decision making. Instead, they provide a firm, precise background on which management can base intuitive solutions to complex operating problems E m C m o N I C data processing systems for handling business data have been in use for more than six years. During this time several hundred installations have been made. Because the effect of these systems on business management and organization has been something less than spectacular, and certainly not revolutionary, some recent publications indicate a growing feeling of frustration on the part of some members of top management. This does not indicate a need for a
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reappraisal of electronic data processing. Based upon past and current experience in the continually rising standard of living and the changing composition of our work force, the trend to automation in the office as well as in the factory must continue. However, in emphasizing the potential of electronic data processing equipment, there has been a tendency to gloss over the substantial effort that must be spent in planning and development before these machines can be used
INDUSTRIAL AND ENGINEERING CHEMISTRY
to solve business problems. Development here refers to the necessity for accurately and precisely defining the problem. There is also a need to place the electronic data processing system in its proper perspective, not only in relation to business data processing systems as such, but also the objectives of such systems.
Management Functions At the risk of oversimplification, management may be described as the
