the computer bulletin bocrrd Eureka: A Chemistry Problem Solver Parthasarathy Nambi Mercer University Macon. GA 31207
edited by RUSSEU H. BATT
Kenyon Callwe Gambler. OH 43022
calculation of the weight fraction of an Icoprocessor is present, the calculations can mer, apolymer chain made from r monomer he done more rapidly. The present author units, in a step-reaction polymerization (3); uses an Amstrad PC 1512 computer eon(7) evaluation of the particle scattering factaining 640K memory, 8081 coprocessor, tor for a sphere and a Gaussian chain as a and MS-DOS 3.2 operating system, and function of scatterine plota are made using a Panasonic KXP- snele " (3): . . . (8) . . caleulation of selected molecular rotational ener~~. ~.~1091i dot matrix printer. gies and rotatima1 partition funsrians for To obtain the Eureka-readable files for the oxygen molerule (41; (9) ralculation of the above examples and the printed supplethe rotational partition function for a noumentary material containing the reports Linear molecule such as the water molecule and plots, send a check for $5, payable to (4); (10) illustration of Graham's law of effuMercer University, to the author at the Desion (4); (11) evaluation of the van der partment of Chemistry, Mercer University, Wads constants from critical point data (4); Macon, GA 31207. (12) calculation of the root-mean-square velocity, the most probable velocity and the Database Management for average velocity for the oxygen molecule (4). These examples are purposely written to be Chemists: PC-File+ simple, hut Eureka can also he used to solve research-level problems. Larry M. Wier The time required for these calculations St. Bonaventure Univenlty depends on the hardware. The minimum St. Bonaventure. NY 14778 system requirements to use Eureka are: IBM PCIXTIAT or true compatible with Database management programs have PC-DOS or MS-DOS 2.0 or greater, and not received as much attention and use in 384K of memory. If the 8087 or analogous (Continued on page A164) ~~
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Borland International has released an equation solver program called Eureka', designed to solve systems of equations that are linear, nonlinear, or transcendental as well as simple polynomials, to evaluate derivatives and integrals, and to minimize or maximize functions with or without constraints. The program can also plot and print the graphs of functions and generate reports. The output includes the equations of interest with documentation along with the plots, and, if desired, the printed values of thefunctions. I t alsocontains mathematical and statistical routines that can be used as part of equations or user-defined functions to solve numerical nrohlems. I t contains in addition a calculator to do -~on-screen cnlenlatams. Eureka hasa text editor that is used to write the equations. The first part of the user's handbook has a tutorial section that is well written, and one can start using Eureka productively in less than an hour after starting for the first time. The user defines the function(s) to he solved in the correct format and simolv uses the Solve command to finish the calculation. The functions can then he plotted, one function a t a time, on the screen or using a printer. Reports can be printed containing the input functions, plots, and numerical values of the functions. The program can be especially useful in undergraduate courses. such as nhvsical chemikrv..where oroblek solvine i s e i n h n-sized. Indeed, the Eureka program dlakra,ntalns four chemistry-relared examples that are used to illustrate some of the computational features of the program. The author has written Eureka files containing equations often encountered in undergraduate physical chemistry courses. The examoles cover a wide ranee " of orohlems such as: (1) . , calculation of the measure - - ~ of ammonia gas for different volumes using the van der Wads equation ( 1 ) ; (21calculntion of the time evolution of the concentrations of three species in a consecutive reaetion of the type (I) ~
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A-B-C (3) calculation of the potential energy of a hypothetical diatomic molecule using the Morse equation (1); (4) evaluation of the Huckel molecular orhital energies for ethylene and butadiene (2);(5) calculation of the number distribution of chain molecules in a linear step-reaction polymerization (3);(6)
Volume 66
Number 6
J u n e 1989
A163
