Information and Communications Challenges for the Chemical Sciences in the 21st Century (2003) / Chapter Skim
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2. Accomplishments
2. Accomplishments
Pages 12-20
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From page 12... ...
people who develop and extend information technology through expertise that ranges from algorithm development to programming, from process and materials research through database and graphics development, and from display technology research to mobile power sources; 2. theoretical models and methods on which software programs can be based, along with a huge amount of significant, wide-ranging, and unique data to construct crucial databases; and 3.
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From page 13... ...
Striking examples such as quantum chemical calculations of molecular electronic structure, Monte Carlo calculations of equations of state for gases and liquids, or molecular dynamics simulations of the structures of high-temperature and high-pressure phases represent major extensions of the traditional concepts of chemistry. Integrated models for plant design and control, Monte Carlo models for mixtures, polymer structure and dynamics, and quantum and classical dynamics models of reaction and diffusion systems provide chemical engineers with an ability to predict the properties of complex systems that, once again, was simply unobtainable before 1950.
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From page 14... ...
Such chemical problems as process design, optimization of photorefractive polymers, or organization and searching of massive databases are precisely the sort of complicated and demanding environment to provide excellent training for work in information technology policy and development.
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From page 15... ...
These include hierarchical approaches such as using molecular dynamics to compute diffusion coefficients or materials moduli that in turn can allow extended scale descriptions of real materials, or using quantum chemistry to define electrical and optical susceptibility that can then be used in full materials modeling. Such efforts mark the beginnings of multiscale computational integration.
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From page 16... ...
Since their introduction in 1979, steady improvements in storage technology have decreased the cost of storage from $200/Mbyte to about $0.001/Mbyte today.6 Examples such as the preceding demonstrate that the remarkable IT advances we have seen in speed, data storage, and communication bandwidth have been facilitated in no small way by contributions from the chemical sciences. A recent article by Theis and Horn, of IBM, discusses basic research in the information technology industry and describes the ongoing indeed growing importance of nanoscale chemistry in the IT commun~ty.7 3The Cambridge Structural Database (CSD)
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From page 17... ...
The flow of information and influence goes in both directions; just as chemistry and chemical engineering have had a significant influence on the development of computing, information technology has helped to produce major advances in chemical science and engineering. Examples include the following: .
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From page 18... ...
In a curious way, some of the important accomplishments in chemical science with respect to information technology involve realization of strengths and definition in other areas fields that can (or perhaps must) in the future take advantage of exponential advances in IT implied by Moore's Law.9 These accomplishments address fundamental issues or enabling methods to solve major problems, often outside the chemical sciences, as illustrated by the following examples: · The chemical industry does a far better job than either universities or government laboratories of integrating capabilities and training across disciplines and backgrounds.
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From page 19... ...
This report contains numerous examples of ways in which databases, computing, and communications play a critical role in catalyzing the integration 10Reducing the Time from Basic Research to Innovation in the Chemical Sciences, A Workshop Report to the Chemical Sciences Roundtable, National Research Council, The National Academies Press, Washington, D.C., 2003.
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12Frontiers in Chemical Engineering: Research Needs and Opportunities, National Research Council, National Academy Press, Washington, D.C., 1988. i3Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering, National Research Council, The National Academies Press, Washington, D.C., 2003.
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