A Chemistry Degree Program with Computer Science Emphasis G. L. Breneman Eastern Washington University, Cheney, WA 99004 Comnuters are becomina one of the most essential nieces of equi'pment in chemist6 and it thus seemed appropriate that a snecial d e a e e nroaam . - should be develoned that emphasizes computer science. This would join our two other special-emphasis degree programs we have already established in biochemistry and business. Only a few other programs such as this exist in the nation, and we picked those at Carnegie-Mellon University and Illinois Institute of Technolorn to studv to helu us devise our own program. basicall; uses ;xisting courses in our departOur ments of chemistry, computer science, physics, mathematics, and technology. Our normal BS program requires 93 quarter credit hours of chemistry, supporting, and elective courses. This new computer-science emphasis program requires 105 quarter credit hours, a small but necessary increase.
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Philosophy and Restraints Comnuters in chemistrv is important in all of the several areas of chemistry including physical, analytical, inoreanic..oreanic. - ,and biwhemical. Several areas that overlap these chemistry areas can be listed from a computer perspective.
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( 1 ) Numerical analysis-various
type of data treatment, equation solving, integration, ete.; overlaps with (2),(31, and (4). (2) Simulation and modeling-various chemical systems involving kinetics, equilibrium, molecular dynamics, ete.; overlaps with (1)and (4). (3)Laboratory automation and chemametrics-real time mntrol of data acquisition, analysis, and presentation; averlaps with (1)and (4). (4) Graphics-molecules, orbitals, other functions, presentation eraohics: averlam with (1).(2). and (3). with (4). ( 6 ) Computer programming-modifying and developing all of the above.
Our goal was to construct a program that would allow our students to be as familiar as possible with all ofthese areas, at a level beyond that expected of a normal chemistry major, to the point where they could be involved, with minimal additional training, in helping develop, selecting, andlor nrovidine trainine for oneratine various svstems for the above use; One example' would-be assistkg in the development of computer-controlled chemical instrumen-
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Journal of Chemical Education
tation where all five of the above areas could be involved. Another example would be as the computer resource person in various laboratories, offering expertise on the acquisition, use, and maintenance of computers and related hardware as well as the training of personnel in their use for various chemical applications. (Comments from former students. alreadv in this canacitv. indicate the desirabilitv of this &e of program.) This person may also provide h e diumlcvel p&gr&nmin(:expertisc toagroup. Another area where more computer expertise is important is in communications between a chemistry lab or department and its computer support personnd This would help break through the lankuage barrier that often exists between the two discinlines. Our students would also be well prepared . for any computer intensive graduate studies they may wish to Dursue. he next question was how to achieve this goal with our current and ex~ected future resources. On the nositive side. our department is currently expanding the number of faculty faster than the steady increase in student enrollment we have had for the last decade. This has allowed us to develop a BS program that should be approved by the American Chemical Society by fall 1991.We will continue expanding as we pursue a graduate program a t the MS level over the next several years. This has allowed us, and will continue to allow us, to obtain more diverse, computer knowledeeable facultv. On the negative side. we cannot "vet.. because of the above commitments, offer specific courses for just this program until enrollment justifies it. Thus. we decided initially . to put . together the best curriculnm we can with existing courses from our department and four others on campus. Many ofour standard chemistry courses have a substantial amount of computer involvementin them alreadv (described in a later section).andthis was taken into account in adding courses from other departments. We will be developing several specialized computer-related courses in chemistry (such as interfacing) as electives, making use ofour current and new faculty. These will be moved into this program to replace related courses from other departments as they are developed and established. The various courses listed in the program expose the students to a variety of types of computers, other related hardware, and programming languages. The computer science courses are for the most part conducted on our campus VAX 6410 mainframe. Our department bas just ordered a
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Table 1. Courses and Quarter Credits for BS in Chemistry with a Computer Science Emphasis Chemistry General Chemistry QuantitativeAnalysis Organic Chemistry Organic Chemistry Laboratory Physical Chemlstry Physical Chemistry Laboratory Computer Science Structured Programming Data Structures Assembly Programming Micmassembly Language Physics
General Physics Instrumentation Laboratory Digital Logic Microprocessors Mathematlcs Single Variable Calculus Multivariable Calculus Technology Microcomputer Graphics
Table 2. Computer Projects in the Physical Chemistry Laboratory Project S~readsheets(Lotus 1-2-3 version 2.2) Roots of equations program
Spreadsheet and TK Solver Plus Solution of equations. Simultaneousequations program Expand previous program to polynomial least squares fit of functionto data Integration program Spreadsheetand MathCAD integration Computer graphics program Finding a minimum by trial and error "Monster"problem proFram (invokes about 8 x 10 calculations)
Application Calculating and graphing values for nonideal gases. Use Newton-Raphson method forsolving fourth degree polynomial for NH3 equilibrium. Compare results with LeChatelier's Principle. Same system as aoove LS ng llerat8ve feat~re ol -01~s1-2-3. Compare tn s w tn 16 Solver Plus and previous program Multicomponent spectral analysis. Apply to rea gas data an0 neat capac ry versLs temperature data. Use Simpson's rule to calculate fraction of molecules in a given speed range. Apply Lotus 1-2-3 and MatnCAD to speeo olstrmt on proolem and compare th~swlfn prev OLS program P ohlng atom c, hybroo, and mo ecular oro~tals Variation treatment of the bonding in the molecule Hzt. X-ray structure refinementand electron dens ry map for KzPoC s (60 ne program n Bast? Rea v snows necessitv and Dower of com~uters. ,
lab VAX 4000 for our instrument lab. The interfacing courses in ~hvsicsare done on low level micro~rocessors. and much bf the work done in our chemistry &ses usd IBM PC type computers. The campus graphics lab, used in some of the organic courses, uses Sun workstations. Thus, our students are assured of seeing a wide variety of computers and software during the course of this program.
'Breneman. G.L. J. Chem. Educ. 1987,64,790.
Course Outline of the Program Our normal chemistry and supporting course requirements had to be cut somewhat, but with anincrease in total credit hours (from 93 to 105 quarter credits), to accommodate the additional computer-related courses. We felt that this increase in total credits. while ~ e r h a o sdiscouraeine the average student, would not be Go ge'at a burden fd; those really interested in this special program. The computer science courses were selected from the core of courses reauired for a computer science maior. These courses and thdse from other departments we; selected so that the student would have a well-rounded computer background, taking into account the computer use already in our courses, that could be applied to a wide varietv of chemical situations discussed eaifier. Table 1lists the"course titles and credits.
titativehalysis course extends these same uses to a higher level. Students get direct, hands-on experience collecting and analyzing data on common computer-controlled instruments (including FTIR, CGMS, and UV-VIS spectrophotometers) in the organic and other courses. We are starting to introduce molecular modeling and graphics in our organic courses. Although not yet required in the program described here, we will soon have available courses involving computer literature searching and building computer interfaces. These should become a regular part of this program a s it continues to evolve. Also a course using the new lab VAX 4000 for interfacing will be included. The course currently most heavily involved in computer usaEe is the physical-chemistry laboratory, and it especialiy well suited for the integration of many of the ideas needed for this program. It is described next.
Computer Use Included in Chemistry Courses Many of our regular chemistry courses include a variety of types of computer use that give the students experience with specific applications of computers in chemistry. This is essential for programs of the type described here so that the two parts of the program, chemistry and computers, can be integrated by the students. In general chemistry, the students have access to a computer laboratory containing a number of IBM PC type computers. These are used for laboratory and problem calculations a s well as running Basic p r o g r ~ m sand spreadsheet models of different chemical systems. We will be introducine com~uter-interfacedeweriments in the general chemi&y la60ratory in the near hture. The Quan-
Physical Chemistry Laboratory This laboratory has just undergone large revisions due to recent events in the industrialjob market for our chemistry majors. Employers interviewing our students are speciticallv askine if the students know how to use IBM PC or compatible computers and if they have had experience using spreadsheets. Computer competency is being mentioned by the employers more than any specific chemical instrument or technique. We have just moved the physical chemistry laboratory into a new science building addition and have it designed not only for traditional bench experiments, but also for heavy computer use. Some of the traditional laboratory bench space has been replaced with long tables equipped
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with a number of permanent electrical outlets for setting up several IBM ~ d c o m ~ a t i hcomputer le systems. We have five computers installed, with a sixth connected to a Perkin-Elmer Lambda 2 UV-VIS spectrophotometer, in this lab. They range from a Turbo XT model to a 386 25 MHz model, all with hard drives, math coprocessors, and printers. A Hewlett-Packard 7475A graphics plotter is connected to one of these. This equipment is all available to our physical chemistry students during daylight hours every day of the week. This provides plenty of capacity for our current enrollment of 26 students in the physical chemistry course. This is the one course in our curriculum where the students do most of the program or model development themselves as opposed to running canned programs or models. A programming course is a prerequisite f i r this laboratory; and we recommend a short Basic course to our regular majors, because it is the easiest language to learn that still has a great deal of computing power, as well as being the most widely availahle. Other languages are also acceptable. Instead ofBasic, the students in the computer science emphasis program, described here, learn Pascal in their structured programming w u n e taken from the computer science department. We have also had a few students use Fortran and C for their work. The basic philosophy behind this course is to make the students fairly proficient in some MS-DOS type programming language and its application to standard chemical problems so they can find their way around on these types bf computers and related accesso&es and use them mu-
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Journal of Chemical Education
tinely to solve a variety of problems that arise in an industrial or academic chemical environment. The students should also be familiar with a variety of the availahle problem-solving packages such as spreadsheet programs and equation-solving programs like TK Solver Plus and MathCAD. Several of these a~nroachesshould be used to solve similar problems so that' ;he students have an excellent feeline for which solution is best to use for different types of pr;hlems. Some of the projects are listed in Table 2. Summary We believe that a program like this can he designed around currently offered courses in a university as long as the chemistry department's own courses have a reasonable level of computer involvement. When and if the opportunity uroaam can he improved with more specialized arises,. the . courses from tKe chemistry department, but these are not absolutely necessari for a successful proaam. Taking advantage of our increasing number of faculty, hut staying within the restraints of the usual financial limitations of specialized courses, we have developed a program that should prepare our chemistry majors who have a special interest iniomputen for graduate school or employment in today's job market. In the future this program will he gradually modified by adding specialized courses from our department as they are developed. We must always he ready, however, to update this program quickly, as the use of computers in chemistry keeps expanding and changing, so that this program will remain effective.
