1997 ChemConf: On-Line Chemistry Education Conference

With helper applications and plug-ins, a web browser such as Netscape Navigator or Microsoft Explorer can present a wide range of multimedia material. This includes animations, video clips, images, spreadsheets, molecular structures, Mathcad documents and many other resources useful for teaching chemistry. The browser can load this material from a hard drive, a CD-ROM, a local network, or the World Wide Web. During a lecture, any type of multimedia file from any location can be accessed without changing programs and opening files. In addition, students can access these files to review the multimedia material after class.

Doing modern chemistry requires the use of computers. Research grade instruments of all stripes are fully integrated with computers that manage control functions, as well as the collection and processing of data. Last but not least the final report or paper is crafted using a computer. The extensive use of computers in chemistry has created an additional set of essential competencies required of all chemists. Just as we teach about the instruments and their components we must discuss the computer and computer applications for doing chemistry at all levels of the curriculum. If one is going to be a chemist or work in a chemistry laboratory one must know about computers and be adept with a core set of computer applications. Central computer competencies that should be required of all chemistry graduates comprise the set that includes skills with software, hardware, visualization and communication tools. All students should be able to use a spreadsheet, a scientific graphing package, an equation engine, and statistical analysis applications. They should be facile with word processing and manuscript preparation. They should be able to connect peripheral devices to the computer, distinguish between a serial port and parallel port, and be able to use the computer to collect data if given the basic tools, such as a DAT board and appropriate software. These are the tools of the trade of the practicing chemist. Recent developments now necessitate inclusion on the list of computer competencies basic navigational skills for them to access materials from the WWW and to author simple html documents either by embedding the html markups manually or through use of a freeware, shareware or buyware Web authoring tool. During their WWW explorations chemistry graduates must be able to assess the suitability of information found in this rich environment. They must be able to evaluate critically sites and be cognizant of the fact that not everything in print (posted on the Web) is true, valid or up to date. Beyond providing experiences with the core of chemical computer competencies required of all students is the responsibility that instructors have to expose them to emerging fields of chemical investigation that use computers as the primary tool for their conduct. Significant in this arena are computational chemistry and chemometrics applications. Important uses of computational chemistry include drug design and molecular modeling. Extensions of these types of investigations are used to study biomolecular processes and substrate enzyme interactions. Closely allied to this is the research to develop new algorithms to compute molecular properties by ab initio, semi-empirical, or molecular mechanics methods. Database management and informatics is another example. These fields require a solid chemistry background and strong computer skills. Our students are locked out of these fields when we do not give them adequate exposure to the basic tools and possibilities. This paper presents an overview of the various aspects of computer literacy required of all chemists. It portrays an ideal case scenario, one that might be met if systematic introduction of the various computer competencies is made an integral part of the core curriculum. We know that all or even a significant part of this cannot be done in a short period of time. We suggest that each of us look at our curricula and courses to find places where increased use of computers that demand enhanced skills can be incorporated as integral components for doing the chemistry. The long term aim is to make it as likely that students would reach for a computer to solve a problem or build an experiment as they now are reaching for their calculator or analytical balance.

In any university, computers are crucial tools for the teaching of chemistry. There is widespread agreement that computers can perform a vital role in developing student understanding, but less universal agreement on what that role should be. At one extreme, computers may be used as fast calculators, or to run spreadsheet macros or Basic programs. At the other extreme, they may drive complex, interactive simulations, perhaps taking advantage of multimedia or the Internet.
The versatility of the computer permits a wide range of uses. For example, their speed makes them ideal tools in the acquisition and analysis of experimental data; their memory makes make them powerful bibliographic search engines. However, one can argue that in neither role does the computer actually do much to help students understand the underlying chemistry. Instead, it amplifies and illustrates whatever understanding the student already possesses. Spreadsheets may help in the assessment of chemical data - and this is undoubtedly a valuable role - but, when using them, students' data massaging skills may develop at a faster rate than their chemical understanding.
As the power of computers increases, the range and complexity of chemical systems that can be simulated increases in proportion. It is now possible to routinely simulate in real time the interactions among several hundred (small!) molecules in the gaseous or condensed phases. Such simulations intrigue and stimulate students, and, if carefully designed, are effective teaching tools also. The recent dramatic growth of Internet applications employing Java provides new opportunities for chemists to provide such simulations to their students. Those chemists who might previously have been reluctant to face the trials of working with X and Motif, can now develop professional-looking, effective simulations and make them available, through the net, to a wide
audience.
As a consequence both of the increase in computer power and of the development of Java, chemical simulations and graphical applications of all types are appearing at a considerable rate. However, allowing
students to simulate a chemical process does not guarantee enhanced student learning.

This paper argues that simulations in which a mathematical description of natural phenomena can be derived from the behaviour of a physical system have notable advantages over those in which the
mathematical description is the basis for the simulation itself. We shall discuss simulations of both the "mathematics-rich" and "mathematics-lean" variety, and consider the advantages each may offer.
Suitable on-line links are provided.

The main inconvenience in using computers in chemical science courses is the necessity to spend considerable time to teach students to use various software. We are convinced that it is possible to use only one sufficiently universal program in most cases. We have chosen the Microsoft EXCEL spreadsheet. A set of problems developed to be used in the Chemistry Department of Moscow State University at seminars in Chemical Thermodynamics, Kinetics, Catalysis and Molecular Modelling are solved by students using a PC. The authors believe that this allows students to better understand the meaning of physico-chemical models which are discussed rather than simply memorizing formulas. Training students to work with EXCEL is rather easy, and provides them with the ability to solve most problems arising during the study of physical chemistry.

Spreadsheets allow students to perform numerical calculations and obtain graphs at the same working screen. Calculations can readily be performed with changes of model parameters. Speedy solution of sophisticated non-linear equations and optimization makes it possible to obtain results for direct and inverse problems similar to those encountered in research. As a result the seminars, where such problems are solved, turn into small research projects. Students have the opportunity to see the use of the textbook formulas, the effects of changes in different model parameters, the relative input of separate members of the analyzed relation, and to evaluate the methods of solving research problems. Using EXCEL it is possible, for example, to prepare tables of experimental data, to carry out calculations and to construct graphs. It is possible to readily perform data processing using statistical calculations on linear, logarithmic, exponential, power and polynomial functions, thus giving an estimation of the reliability of results and calculating the coefficients of the function from experimental data. Complex equations and system of equations can be solved by numerical methods. The ability to consider various physico-chemical equations, to change parameters, to represent data graphically and to carry out mathematical modelling of various processes helps to build the imagination of the students.

The set of problems and exercises includes support for 26 seminars and 6 tests to be taught within 2 semesters and covers the following topics: principal laws of thermodynamics; thermodynamic functions; chemical equilibrium calculation; phase rule; adsorption; statistical thermodynamics; major chemical reaction kinetics; quasi-steady state and quasi-equilibrium; auto catalysis and oscillating reactions; complex reaction's kinetics; kinetic theory of gases; the calculation of rate constants and activation energies; homogeneous, heterogeneous and enzyme catalysis. In both semester students deal with molecular modelling, calculations of molecular properties and potential energy surfaces.