Software
Integrated Thermodynamic Calculations
HSC Chemistry for Windows Outokumpu Research (Finland) ARSoftware (U.S. Supplier) 8201 Corporate Dr., Suite 1110 Landover, MD 20785 1-800-257-0073; fax 301-459-3776 Version 2.03; $595 commercial; $595 educational (includes two licenses, two manuals, one set of disks)
This software package consists of a suite of seven types of programs for performing thermodynamic calculations by using an integrated database that includes more than 7600 species and a total of nearly 10,000 database selections. Calculations include reaction equations, heat and material balances, equilibrium compositions, electrochemical cell equilibria, formula weights, phase-stability diagrams, and Eh-pH diagrams. The routines, which are based on published routines from different authors may be used to explore the feasibility of numerous reactions before actually performing experiments. A bibliography of the published routines is DI*O~ vided in the HSC manual for users who wish to explore the details of the algorithms, and brief summaries of the theory of each routine are also provided. The reaction equation routine allows the user to enter a reaction using a simple notation, much like standard notation for chemical reactions. With a click of the mouse, the routine calculates AH, AS, AG, and A'at a serres of temperatures that are specified by indicating a beginning temperature, a final temperature, and a 260 A
step size. The results can then be printed or copied to the clipboard for incorporation into a document or spreadsheet, or they can be saved to a file. The routine also provides the formula weight of each reaction participant; the amount of each expressed as weight percent; and the number of moles, the mass, and the volume of each participant. One of the most potentially useful HSC routines is the equilibrium calculation option. The user specifies the reaction and gives the amounts of the raw materials, and the routine calculates the amounts of the products at equilibrium. As an example, ,he equilibrium composition of Ni(CO)4 was calculated as a function of temperature. First, all possible reactants and products for the reaction are selected from a periodic table menu, and a file containing the selections is saved. Then the Gibbs routtne is invoked to calculate the equilibrium compo-
sition of the system. Once the calculations have been carried out, the x and y axis variables may be selected, and a graph of the composition of the system is plotted. Optimum scaling variables can then be selected, and a final version of the graph is presented. In the Ni(CO)4 example, the amounts of CO, Ni, and Ni(CO)4 are presented as a function of temperature. Various options in calculation and in presentation are provided. Another useful function of the HSC suite of routines is the preparation of a phase-stability diagram, which can be constructed by selecting three elements from a menu, then selecting the species and temperature of interest and clicking on a mouse button. A diagram is drawn on the screen so that the user can easily locate stability regions of various phases at different partial pressures of two of the participants in the equilibria.
Plot of equilibrium results for the reduction of Na^S04 with carbon. The amounts of the species in condensed phase are shown as a function of temperature.
Analytical Chemistry News & Features, April 1, 1996
The HSC suite also calculates Pourbaix, or Eh-pH, diagrams that provide a visualization of the equilibria involving user-selected ionic and non-ionic species in an aqueous solution. A main menu permits the selection of elements of interest; the program then searches the database to find all species containing the specified elements. After saving a file containing the selected information, the routine calculates the free energies of the species at the specified temperature. With the click of a button, the Pourbaix diagram appears and shows regions of stability for the selected species on a plot of potential pH. The user has the option of printing the diagram or saving it as a Windows metafile which can then be converted to other graphics file types for importing into word processors or presentation packages The HSC suite of routines was installed easily and flawlessly on a 66-MHz 486 machine and on a 60-MHz Pentium machine running under Windows 3.1 and Windows 3.11, respectively. No software glitches were detected during many hours of experimentation on each machine. Numerous examples of calculations from standard physical chemistry and thermodynamics texts were tested using the HSC routines, and the results obtained were acceptably accurate. Apparent small differences could be ascribed to the sources of the original thermochemical data. There is ample context-sensitive help available in each routine to assist the novice user The various windows of the HSC Chemistry package are constructed thoughtfully to make navigation of the software straightforward The graphical user interface of the HSC suite of routines is at a relatively low level of development compared to the glitzy software that most Windows users are accustomed to This lack of glitz does not detract however from the utility of the package The user interface in the reaction equation routine could stand some improve-
ment. The user often has to use trial and error to determine whether a given species is actually in the database. If, while entering a reaction, the user had access to a pop-up window containing the database, species could be selected directly and exactly as they appear. The HSC package does not appear to have been designed as a learning tool, but rather as a tool for practicing chemists who have thorough knowledge of thermodynamics; consequently, the learning curve of the program is relatively steep. To quote the manual, "Although equilibrium calculations are easy to carry out with HSC Chemistry, previous experience and knowledge of the fundamental principles
One of the moss potentially useful routines iisth equilibrium calculation option.
SOFTWARE RELEASED SigmaGel Sigma-Aldrich Techware
P.O. Box x4508 St. Louis, MO 63178
800-325-3010; fax 800-325-5-50 $495 SigmaGel, a Windows-based drogram designed for gel analysis, allows researchers to make lane, spot, and molecular weight measurements from gels scanned by a TWAIN-compliant scanner. The procedure is icon-driven and the resulting spreadsheet data, graphs, and images can be output to any Windows-supported device. A context-sensitive Help feature provides online assistance. SigmaGel requires a 486-33 or higher PC equipped with Windows 3.1 or higher, 8 MB of RAM, 5 MB of hard disk space, and a 226color VGA monitor.
Instrument Maintenance and Calibration System WindowChem Software 420 Executive Court North, Suite F Fairfield, CT 94585
707-864-0845; fax 707-864-2815; of thermodynamics are also needed. Otherwise, the probability of making serious errors in basic assumptions is high." Engineers and chemists in the industrial realm should find the package useful for exploring potential reactions before designing and setting up pilot reactors for new processes. Although I do not think that the package is appropriate for teaching lower level undergraduate courses, it may be useful in advanced courses in physical and analytical chemistry at the graduate and undergraduate levels. The HSC Chemistry package is reasonably priced, considering the large database and the functionality of the various modules.
internet httpJ/www. windowchem. com $249
Instrument Maintenance and Calibration System ((MCS) )i a Wiinows-based database program designed to track laboratory instruments and equipment throughout their lifetime to maximize their usefulness. The program allows the user to maintain a large database of information on instruments in a single, userfriendly environment and simplifies instrument scheduling, logging, and reporting and tracking of preventive maintenance, calibration, and inspection. IMCS requires a 386 or higher PC equipped with Reviewed by F. James Holler, University Windows 3.1 or higher, 4 MB oo RAM, and 7.5 MB of hard disk space. of Kentucky, Lexington Analytical Chemistry News & Features, April 1, 1996 261 A
