Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Since publication of the National Research Council (NRC) reports on chemistry in 1985 and chemical engineering in 1988,1,2 dramatic advances in information technology (IT) have totally changed these communities. During this period, the chemical enterprise and information technology have enjoyed both a remarkably productive and mutually supportive set of advances. These synergies sparked unprecedented growth in the capability and productivity of both fields including the definition of entirely new areas of the chemical enterprise. The chemical enterprise provided information technology with device fabrication processes, new materials, data, models, methods, and (most importantly) people. In turn, information technology provided chemical science and technology with truly remarkable and revolutionary resources for computations, communications, and data management. Indeed, computation has become the strong third component of the chemical science research and development effort, joining experiment and theory. Sustained mutual growth and interdependence of the chemical and information communities should take account of several unique aspects of the chemical sciences. These include extensive and complex databases that characterize the chemical disciplines; the importance of multiscale simulations that range from molecules to technological processes; the global economic impact of the chemical industry; and the industry's major influence on the nation's health, environment, security, and economic well-being. In planning the future of the chemical sciences and technology, it is crucial to recognize the benefits already derived from advances in information technology as well as to point the way to future benefits that will be derived.
Many federal funding requests for more advanced computer resources assume implicitly that greater computing power creates opportunities for advancement in science and engineering. This has often been a good assumption. Given stringent pressures on the federal budget, the White House Office of Management and Budget (OMB) and Office of Science and Technology Policy (OSTP) are seeking an improved approach to the formulation and review of requests from the agencies for new computing funds. This book examines, for four illustrative fields of science and engineering, how one can start with an understanding of their major challenges and discern how progress against those challenges depends on high-end capability computing (HECC). The four fields covered are: atmospheric science astrophysics chemical separations evolutionary biology This book finds that all four of these fields are critically dependent on HECC, but in different ways. The book characterizes the components that combine to enable new advances in computational science and engineering and identifies aspects that apply to multiple fields.
In 2008, the Computer and Information Science and Engineering Directorate of the National Science Foundation asked the National Research Council (NRC) to conduct two workshops to explore the nature of computational thinking and its cognitive and educational implications. The first workshop focused on the scope and nature of computational thinking and on articulating what "computational thinking for everyone" might mean. A report of that workshop was released in January 2010. Drawing in part on the proceedings of that workshop, Report of a Workshop of Pedagogical Aspects of Computational Thinking, summarizes the second workshop, which was held February 4-5, 2010, in Washington, D.C., and focuses on pedagogical considerations for computational thinking. This workshop was structured to gather pedagogical inputs and insights from educators who have addressed computational thinking in their work with K-12 teachers and students. It illuminates different approaches to computational thinking and explores lessons learned and best practices. Individuals with a broad range of perspectives contributed to this report. Since the workshop was not intended to result in a consensus regarding the scope and nature of computational thinking, Report of a Workshop of Pedagogical Aspects of Computational Thinking does not contain findings or recommendations.
Modern materials science builds on knowledge from physics, chemistry, biology, mathematics, computer and data science, and engineering sciences to enable us to understand, control, and expand the material world. Although it is anchored in inquiry-based fundamental science, materials research is strongly focused on discovering and producing reliable and economically viable materials, from super alloys to polymer composites, that are used in a vast array of products essential to today's societies and economies. Frontiers of Materials Research: A Decadal Survey is aimed at documenting the status and promising future directions of materials research in the United States in the context of similar efforts worldwide. This third decadal survey in materials research reviews the progress and achievements in materials research and changes in the materials research landscape over the last decade; research opportunities for investment for the period 2020-2030; impacts that materials research has had and is expected to have on emerging technologies, national needs, and science; and challenges the enterprise may face over the next decade.
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