Chemical education, applications computers

The quote, however, is as true today as it was nearly twenty years ago. We stand on the threshold of exciting new applications for computers both within the field of education and elsewhere. The subject of this paper is a computer program which represents one totally different approach for the use of computers in chemical education. We hope that it is only one new approach out of many that we will see in the future. 

W.B. Jensen, Classification, Symmetry and the Periodic Table, Computation and Mathematics with Applications, 12B, 487—510,1986 H. Bent,The Left-Step Periodic Table,Jowma/ of Chemical Education, forthcoming. 

Chemists use computers for many purposes. As the previous sections on instrumental methods have illustrated, every modem analytical instrument must include a computer interface. Chemical structure drawing, visualization, and modeling programs are important computer-supported applications required in academic, industrial, and governmental educational and research enterprises. Computational chemistry has allowed practicing chemists to predict molecular structures of known and theoretical compounds and to design and test new compounds on computers rather than at the laboratory bench. 

The credit load for die computational chemistry laboratory course requires that the average student should be able to complete almost all of the work required for the course within die time constraint of one four-hour laboratory period per week. This constraint limits the material covered in the course. Four principal computational methods have been identified as being of primary importance in the practice of chemistry and thus in the education of chemistry students (1) Monte Carlo Methods, (2) Molecular Mechanics Methods, (3) Molecular Dynamics Simulations, and (4) Quantum Chemical Calculations. Clearly, other important topics could be added when time permits. These four methods are developed as separate units, in each case beginning with die fundamental principles including simple programming and visualization, and building to the sophisticated application of the technique to a chemical problem. 

S. R. Heller and R. Potenzone Jr., Computer Applications in Chemistry, Proceedings of the 6th International Conference on Computers in Chemical Research and Education, in Analytical Chemistry Symposium Series, Vol. 15, Elsevier, Amsterdam, The Netherlands, 1983. 

Josef Brandt and Ivar K. Ugi, Computer Applications in Chemical Research and Education, Huethig Verlag, Heidelberg, 1989. 

This book can also be used in a longer course. Once students have solved the elementary problems, it is easy to complicate the problems with lessons and variations that instructors would like to emphasize. Examples of such problems are provided at the end of each chapter both introductory and advanced problems are provided. Another way to use the book is to use each chapter within different courses. Once chemical reaction equilibrium has been discussed in the Thermodynamics class, for example, instructors can hold a laboratory session that teaches computer applications, using the chapter on chemical reaction equilibrium. Other chapters would be used in other courses. In this way, the smdents would use the book during their entire education, in course after course. The hope is, of course, that students would then be able to concentrate more on the chemical engineering principles and use the computer as a tool. 

Stan s some one hundred articles dealt with the synthesis, structure, stereochemistry, and biological properties of coordination compounds, including the anticancer activity of platinum complexes optical rotatory dispersion circular dichroism the Pfeiffer Effect in metal complexes inorganic nomenclature and the application of computer techniques to chemical and information problems. A prominent educator, he edited three books on inorganic and coordination chemistry. 

Education of new computational chemists and chemical engineers inadequate undergraduate-graduate curriculum needs to address these subjects, applications and scientific programming (Colorado School of Mines Engineering Web site is doing this)... 

Ugi, I. A Qualitative Global Mathematical View of Chemistry - James Dugundji s Contribution to Computer Assistance in Chemistry . In Computer Applications in Chemical Research and Education Brandt, J. Ugi, I., Eds Dr. Alfred Hiithig Verlag Heidelberg, 1989 pp. 345-366. 

When it comes to computer applications, spreadsheet software has become an indispensable tool in plant design because of the availability of personal computers, ease of use, and adaptability to many types of problems. On the other hand, many programs are available for the design of individual units of chemical process units. The Computer Aids for Chemical Engineering Education Corporation makes available several programs mainly for educational use. 

Urmila M. Diwekar. Understanding batch distillation process principles with multibatchds. Computer Applications in Chemical Engineering Education, 4(4) 275-284, 1996. 

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