Chemists discuss prop sed computer center A national center for computation in chemistry has progressed another step toward reality. In a two-day workshop at Argonne National Laboratory, 75 chemists and computer scientists assessed current and proposed research involving computational chemistry, considered a recently issued National Academy of Sciences-National Research Council report on a proposed center (C&EN, April 15, page 4), and drew up recommendations for writing a proposal to launch the center. One difference between the center as envisioned in the NAS-NRC report and the center as envisioned by the workshop is the scope of activities of the national center. In the original conception the center would have been restricted to the computations required by a research community. However, in a plenary address to the workshop, Dr. Harrison Shull of Indiana University's chemistry department called for a much broader outlook. He says that the proposed center should be a center for all of chemistry and not just for theoretical chemistry. Likewise, the services to be provided by the center should be provided for the discipline of chemistry and not only to a subgroup of theoreticians. To Dr. Shull, and as reflected by the consensus of the workshop, there is no longer any question about the wisdom of establishing a center. The problem now is how to do it. Part of the difficulty in promoting the idea of the center among chemists is the narrow viewpoint of those chemists who stand to benefit most from the center. Dr. Shull says that it is high time for chemists to be bold and stop thinking only about the little things of chemistry. Another voice raised in support of the center is that of Dr. Peter G. Lykos of Illinois Institute of Technology. He says that, even though computers have become firmly established in most scientific disciplines, many chemists persist in behaving as though chemistry were a "cottage industry." This is partly because of circumstances but also a reflection of provincialism. If Dr. Lykos is hard on the dwellers of the cottage industry, he also believes that things are changing rapidly. One indication is the formation of the American Chemical Society's new Division of Computers in Chemistry (Probationary). Although this group may be new to chemists, similar organizations already have been established in other disciplines, notably astronomy and physics. Dr. Lykos believes that there are no technical hurdles standing in the way of a national center for computation in chemistry. The major problems, as usual, are financial and political. As he had done in the committee that produced the NAS-NRC report, Dr. Jacob Bigeleisen of the University 24
C&EN June 24, 1974
of Rochester emphasized that "bricks and mortar" of a computation center are still in the future. The crucial needs of the moment, he said, are an active staff and the necessary computer facilities to make a resource immediately available to the scientific community. Dr. Bigeleisen and Dr. Shull were cochairmen of a group charged with the scientific policy and management structure of the proposed center. As such they are concerned with guiding any future proposal through the maze of bureaus to obtain funding. Whatever the ultimate form of a national center, it probably will draw on the experience of several centers now in existence that fulfill only part of the total need of the chemical community.
Bigeleisen: staff and facilities One such center is the Quantum Chemistry Program Exchange (QCPE) at Indiana University. Indiana's Dr. Richard Counts describes QCPE as essentially a software broker. Despite being nationally based, QCPE is international in scope, and Dr. Counts cautions against limiting any future national center to a national outlook. Because chemistry is a worldwide activity, he says, the outlook of a national center should be global. To support this idea, Dr. Counts notes that about 40% of the output of QCPE goes to the European Economic Community. The practical nature of the products from QCPE is also reflected in the fact that about 70% of QCPE's subscribers are appliers and not program generators. Dr. Counts believes that the biggest development affecting computing centers is the network that links remote users to the hardware. According to Dr. Counts, the first stages of network development are already taking place and in the next few years, he predicts, a "communications shock" will be felt among chemists. The new dimensions in communications afforded by advanced networks may provide the first
practical vehicle for genuine technology transfer beyond the level of personto-person conversation. Satellite links now scheduled to go into operation will enable chemists actually to participate in work in progress no matter where they happen to be. The communications possibilities offered by advanced networks are not without problems, however. Not everyone at the Argonne workshop was happy at the prospect of having his day-to-day efforts closely scrutinized by a remote audience; privacy is at stake. Though there is always a finite, if very small, possibility that a network channel may be tapped, the computer experts note that with proper programing and network operation, privacy can be maintained. Some of them suggest that one of the best ways for chemists to ensure privacy while enjoying the benefits of a national center is to participate actively in the work of the center in such a way as to better adapt the center's potential to the discipline of chemistry. Another problem is establishing priority of discovery in a computerized system. To a community thoroughly acclimatized to establishing priority through journal publication, the threat of anonymity in a computerized system is a grave matter. But the threat, say a number of computer experts, is largely imagined. The individual contribution to a computerized system—for example, a unique program—can be documented. At least one major university now acknowledges the acceptance of a program in a computerized system as equivalent to a journal publication for purposes of promotion and tenure. Although most of the workshop's attention was directed toward the problems of academic research, it was also recognized that industry and the Government have large stakes in a national center. Dr. Michael V. Nevitt, deputy director of Argonne National Laboratory, stresses that computations in energy conversion, a subject in which Argonne is deeply involved, cross all possible boundaries among the academic, industrial, and governmental sectors. Providing that the requisite privacy can be maintained in any proposed computerized system, there seems to be little doubt that industry easily could become a participant in a national center. As envisioned by the Argonne workshop, the national center would be developed in a two-phase program. In phase one, an embryo staff would be assembled, either at a location where the requisite computing power was available or via some existing communications network. For practical reasons, the former alternative is preferred. Hardware and communications facilities would be leased. In the first phase, services would be made available immediately utilizing existing programs. Continued on page 29
In addition, this phase would serve as a pilot facility for the second phase by determining the extent and distribution of needs by the users, developing and operating rationale in situ, and compiling the necessary design data for a permanent center. The entire emphasis of the workshop was on the first phase, but there was recognition that a permanent center was the ultimate driving force for the effort. The staff envisioned for the phase one center includes five permanent, research-oriented scientists, two programer-analysts, five research assistants, two visiting scientists, and the necessary support personnel. A director and an administrator would be in overall charge of the center. To accomplish these objectives, an annual budget of about $1 million is considered the minimum for the first phase. This would provide for one of three possible organizational structures. The center may be an independent organization residing at an existing computation center, such as a national laboratory. Or it may be a subunit of such an existing organization. A third choice is a distinct organization at a location remote from any existing center. With these and other recommendations having solidified the basic requirements for a national center, the next task is designating a responsible organization to prepare and submit a proposal. The consensus of the workshop was that either an existing organization, such as a national laboratory, or a university consortium actually should prepare the proposal. Among organizations already expressing interest in obtaining the center are Argonne National Laboratory, Los Alamos Scientific Laboratory, and Lawrence Berkeley Laboratory. Although not yet actively seeking the job of preparing the proposal, other candidates are the Argonne Universities Association, and possibly NAS itself. When a proposal is finally written, there is some question as to whom it should be directed. It is assumed that NAS will be the principal funding agency. Funding also might come from the Advanced Research Projects Agency, the Atomic Energy Commission, and, it is hoped, industry. The proceedings of the Argonne workshop will be made available in the near future and will be circulated for criticism among the chemical community. The present hope is that by the end of the year, designation of the group charged with preparing the proposal can be made, with a proposal being ready by early 1975. Barring unusual speed in the tasks immediately ahead, the earliest that actual funding might be made available would probably be fiscal year 1976. Assuming a five-year lifetime for the first phase, the permanent national center would not be in operation before 1980, even though phase one could begin by 1976.
Technology
Many new plastics set for big growth A leading U.S. producer of liquid household detergents recently has been test marketing a product in a clear plastic container. This in itself isn't particularly noteworthy. What is unusual, Richard M. Kossoff told the 600 attendees at the 4th European Conference on Plastics and Rubber in Paris early this month, is that the containers are made from oriented polypropylene. "Oriented plastic containers will be a major business in the U.S. by 1984, possibly numbering several billion units per year," declares Mr. Kossoff, founder and president of New York City-based R. M. Kossoff & Associates, Inc. In the case of containers made from oriented polypropylene, they are already competitive with those of glass and conventionally blow-molded polyvinyl chloride, both in terms of properties and price. They are clear and strong, and orientation contributes important economic savings since thinner walls are possible. Phillips Petroleum currently is the principal producer of oriented polypropylene containers at its Orangeburg, N.Y., plant. The company's Orbet process entails a proprietary technique to orient the molecules in the plastic before blow-molding to the desired shape. Major outlets include liquid household detergents, pharmaceuticals, cosmetics, and the like. But Mr. Kossoff foresees the day when containers made from oriented polyesters and nitrile formulations will replace glass bottles for packaging beer and soft drinks. Oriented PVC containers are also under development. Mr. Kossoffs remarks were part of a larger study he presented to the Paris conference on future trends in the de-
velopment of polymers and their fabrication. "During the next 10 years, a multitude of new polymer and fabricated products can be expected," he says. "Polymer innovations in many cases will be modifications of existing materials rather than inventions of new ones." He cites as an example that polybutylene terephthalate engineering plastics are a relatively simple variation of polyester terephthalate chemistry. Similarly, abrasion-resistant acrylic sheet, which is likely to become a major business, involves addition of proprietary coatings to the conventional plastic sheet rather than the development of a new polymer. The emerging products will replace existing materials because they either exhibit improved properties or offer engineering advantages, or both. Typical is the case of carbon fiberreinforced thermoplastics, for which Mr. Kossoff predicts a growing market. These second-generation, fiber-reinforced plastics currently are used for molding golf clubs, tennis rackets, and similar sports items. But their longrange potential lies in the replacement of die-cast metals—such as those used in moving textile machine parts—because of their high modulus, good wear resistance, and static electricity discharge properties. Behind this potential is that carbon fibers impart better thermal stability and electrical conductivity, as well as better mechanical properties such as flexural and tensile strength, to the final product than is possible using glass fibers. For example, nylon 66 reinforced with 40% glass fiber has. a flexural strength of 42,000 p.s.i. and a tensile strength of 31,000 p.s.i. Replac-
Likely polymer and fabrication developments to emerge Near term (within five years)
Polymers
Long range (five to 10 years)
•Engineering Plastics: Carbon fiber-reinforced thermoplastics Higher-temperature thermoplastic polyesters Glass or carbon fiber-reinforced structural foam •Accelerated use of thermoplastic elastomers
• Polymers capable of incineration (containing oxygen) • Low-temperature polymers • Medical polymers • Electroconductive polymers • Polymers with high strengthto-temperature balance, competing with light metals
Fabrication •High-modulus organic fibers products •Oriented polymer containers • Reaction injection-molded large parts (for auto bodies and the like) •Abrasion-resistant sheet • Radiation-cured wire coatings • Forged thermoplastics • Injection-molded high-molecularweight polyethylene • Filament-wound thermoplastic pipe
• Expanded use of monomers converted directly to finished parts • Large-diameter pipe (more than 60 inches) • Biodegradable films • Large molding equipment (more than 12,000 tons) for auto bodies
June 24, 1974 C&EN
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