Information and Communications Challenges for the Chemical Sciences in the 21st Century (2003) / Chapter Skim
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4. Interfaces: Cooperation and Collaboration Across Disciplines
4. Interfaces: Cooperation and Collaboration Across Disciplines
Pages 29-48
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From page 29... ...
assets are rapidly accepted in the chemical sciences, and they are used today mainly to increase the speed of what we already know how to do. The strategic use of computing resources requires deeper integration of chemical engineering and chemistry with IT, a process that is in its early stages.
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From page 30... ...
The essential resource driving the interface of IT and the chemical sciences is human ingenuity, and the supply of this resource is unbounded. Indeed, throughout this report, the importance of "people issues" emerges.
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From page 31... ...
They are (1) targeted design and open-ended discovery two routes to solving complex problems; (2)
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From page 32... ...
. Targeted design builds on the foundation of previous curiosity-driven discoveries, but its progress also drives the need for new fundamental understanding.
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From page 33... ...
The targeted design approach is beginning to be used in the IT community. Examples are available that are built on several decades of real success in computer science and in pure and applied mathematics: · Very advanced special-purpose computers, such as the Earth Simulator in Japan; its raw speed is high, as is effectiveness of delivered performance.
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From page 34... ...
The need for increased capability high-performance computing will also continue to be critically important for the long term, as larger, more complicated, and more accurate simulations become needed. In most cases, increases in performance are a result of adroit algorithms based on physical understanding of the application in addition to raw processor speed.
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From page 35... ...
These include, for example, experimental techniques, computer codes, numerical methods, mathematical models of well-characterized fundamental scientific systems, and numerical simulations of complex components of technological systems. Several general observations can be made: · The tools used in one box often are not easily used by specialists working in another box.
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From page 36... ...
Once the barriers are removed, each group will want to change the way it does things in order to take full and strategic advantage of the others. In keeping with a focus on the statement that ensuring product quality at the molecular level requires a new generation of science and engineering tools, the following examples serve as illustrations: · Experimentalists will produce data at small scales on well-characterized systems to validate numerical simulations, and also provide measurements at
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From page 37... ...
· Computer scientists and engineers will develop robust, reliable, userfriendly Collaborative Modeling-Data Environments for linking codes, computers, research data, field-sensors, and other inputs for use by scientists and engineers. They will provide semiautomatic generation of graphical user interfaces so that older codes will continue to be useful for design and synthesis as new computing resources become available.
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From page 38... ...
· Strengthen the scientific method of testing hypotheses by experiment by lowering barriers to flow of information among modelers, experimentalists, and computer scientists. · Optimize the research infrastructure for multidisciplinary team approaches to problems.
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From page 39... ...
Other topics such as drug development and manufacture, environmental remediation, or coatings technology show similar multiscale aspects. A few examples serve to illustrate the very broad range of activities for which multiscale simulations are important: · The internal combustion engine involves the engine itself, as well as the fluid dynamics of the fuel-air mixture as it flows through the combustion region and the chemical process of ignition and burning of the fuel, which can involve hundreds of chemical species and thousands of reactions, as well as particulate matter dynamics and the ultimate fate of combustion products through atmospheric chemistry.
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From page 40... ...
10-1410-1210-1010-8 10-6 10-4 10-2 10° 102 10 LENGTH SCALE (m) FIGURE 4-3 Schematic of the time and length scales encountered in multiscale simulations involving electrochemical processing for chip manufacture.
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From page 41... ...
Linda Petzold (Appendix D) and fast phenomena, statistical mechanics and semiempirical modeling for mechanistic understanding, the mesoscopic scale where new methods are now beginning to emerge for multiscale modeling, continuum mechanics for macroscopic reaction and transport modeling, process simulation for characterizing and optimizing entire process units and their interconnection, and supply chain modeling that integrates over multiple plants, customers, and global logistics.
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From page 42... ...
What is important is what is not missing. Multiscale modeling is a kind of targeted design activity, and it requires physical intuition to decide what does not matter.
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From page 43... ...
· Software: Investments in software are needed, especially in the area of automated programs for software development and maintenance. For multiscale simulations, component-based methods will be needed to develop simulations of entire systems.
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From page 44... ...
Prototype collaborative environments are emerging, with examples such as simple web-based browsers that provide access to applications. The environments extend to more sophisticated demonstrations of Grid-based services that utilize advanced middleware to couple, manage, and access simulation codes, experimental data, and advanced tools, including remote computers.
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From page 45... ...
· Multiscale Simulation: Many collaborative efforts involve multiscale simulations, and the comments about uncertainty and risk apply here as well. · Quality: Models and data inform intuition but rarely persuade individuals that they are wrong.
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From page 46... ...
Collaborative environments must facilitate open inquiry about fundamental understanding, as well as protect intellectual property and privacy while reducing risk and liability. Economic models differ among various user and creator communities for software and middleware from opensource, to large commercial codes, legacy codes behind firewalls, and fleet-footed and accurate specialty codes that may, however, be excessively fragile.
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From page 47... ...
The interactions and cross-fertilization provided by these methods will lead to new materials and products obtained through molecular science and engineering. They will lead to understanding and control of such complex issues as combustion chemistry and clean air, aqueous chemistry and the water resources of the world, protein chemistry and drug design, and photovoltaics and hydrogen fuel cells for clean energy and reduced petroleum dependence.
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From page 48... ...
48 INFORMATION AND COMMUNICATION unique learning by permitting students to use different parts of the metaprogram' s capabilities as their understandings and abilities advance. This could give students specific problem-solving skills and knowledge ("I can use that utility")
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