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A World Wide Web Based Textbook On Molecular Simulation

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1998 Annual Conference


Seattle, Washington

Publication Date

June 28, 1998

Start Date

June 28, 1998

End Date

July 1, 1998



Page Count


Page Numbers

3.63.1 - 3.63.11



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Paper Authors

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Peter T. Cummings

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Hank D. Cochran

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Juan J. dePablo

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Denis J. Evans

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Peter A. Koen

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Athanassios Z. Panagiotopoulos

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Richard L. Rowley

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NOTE: The first page of text has been automatically extracted and included below in lieu of an abstract

Session 3513

A World Wide Web Based Textbook on Molecular Simulation

Peter T. Cummings1,2, Hank D. Cochran2,1, Juan J. dePablo3, Denis J. Evans4, David A. Kofke5, Athanassios Z. Panagiotopoulos6, Richard L. Rowley7 1 University of Tennessee / 2Oak Ridge National Laboratory / 3 University of Wisconsin / 4Australian National University/ 5 State University of New York at Buffalo / 6University of Maryland/ 7 Brigham Young University


In this paper, we describe an innovative approach to combining research and curriculum development for the field of chemical engineering. The methodology has the potential to define a new paradigm for instruction in rapidly-evolving fields such as molecular simulation, computational chemistry, biochemical engineering, and materials science. Our immediate aim has been to initiate a World Wide Web (WWW)-based “textbook” on molecular simulation, and to introduce it into the graduate and undergraduate chemical engineering curricula at our respective institutions. The textbook will have the additional role of a refereed electronic journal that elaborates on important new developments and applications as they appear in the research literature, presenting such work in a manner suitable for class instruction and for self-paced learning. Our broader goal is to see that molecular simulation and molecular concepts in general are finely woven into the undergraduate and graduate chemical engineering curricula nationwide. The development of the text is funded by a grant from the Comined Research and Curriculum Development program of the National Science Foundation. The effort to develop the web text is partially the outgrowth of the establishment a Molecular Modeling Task Force within CACHE (Computer Aids for Chemical Engineers). CACHE, Inc. is a not-for-profit organization whose purpose is to promote cooperation among universities, industry, and government in the development and distribution of computer-related educational materials for the chemical engineering profession. More about CACHE activities can be learned from their WWW site

Historically, the primary role of chemical engineering educators at the undergraduate level has been to teach students the fundamental bases (material and energy balances, transport processes, thermodynamics and reaction engnieering) for design calculations that ultimately, as practicing chemical engineers, they will perform using design packages such as Aspen Tech’s ASPEN and Simulation Sciences’ PRO-II. Understanding the fundamental bases for these calculations leads to all-important insight into the limitations of the calculational and correlation techniques employed in these design packages. It can be argued that the widespread use and calculational power of design packages makes it possible for any reasonably intelligent person to design a chemical process beginning with the process chemistry. The hallmark of a well-educated

Cummings, P. T., & Cochran, H. D., & dePablo, J. J., & Evans, D. J., & Koen, P. A., & Panagiotopoulos, A. Z., & Rowley, R. L. (1998, June), A World Wide Web Based Textbook On Molecular Simulation Paper presented at 1998 Annual Conference, Seattle, Washington. 10.18260/1-2--7534

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