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| Q. What is the
main use for REACT for Windows? A. REACT for Windows is used to simulate reactions in chemical mechanisms. It can also be used to model experimental data and test hypothetical chemical mechanisms. |
| Q. What
information does REACT for Windows require in order to perform a
simulation of a chemical mechanism? A. REACT for Windows requires a set of equations which represent the chemical mechanism being simulated, forward and reverse rate coefficients for the reactions, and the reaction times where results of the integration calculation are desired. Finally, the initial concentrations of the reactants are required. |
| Q. Why
is an integration calculation performed? A. Chemical mechanisms are represented as sets of non-linear differential equations that must be integrated with respect to time in order to determine the concentrations of each species in the various reactions within the mechanism as a function of time. |
| Q. How
long does an integration calculation take? A. The time to complete an integration calculation will vary with the size of the mechanism, the disparity in the rate coefficients, and the magnitude of the largest reaction time. Faster cpu clock speeds will take less time to complete a calculation as well. Most simple mechanisms require only seconds to complete, while more complex mechanisms make require minutes to complete. |
| Q. How
complex can a mechanism be? A. REACT for Windows imposes several limitations on the mechanistic data. First of all, there cannot be more than 85 total species in the mechanism. This should not be a serious problem for most mechanisms. Secondly, the integration algorithm does not handle reaction orders greater than second order. Again, this is not a serious limitation provided you are interested in simulating elementary reactions. Higher order reactions can be simulated by reducing their order using an equivalent set of second-order reactions or by maintaining a constant concentration for one of the species, thereby producing a pseudo-order reaction with a lower order. There is basically no limit to the number of reactions allowed in a mechanism within the memory limitations of the computer. There can be no more than 1001 progressive reaction times and 100 specific reaction times. |
| Q. How
difficult is it to enter a mechanism? A. The graphical interface of REACT for Windows makes data entry straightforward and the Mechanism Editor provides instructions on entering data and even prevents you from making illegal entries. REACT for Windows has been designed with ease of use as its primary goal. |
| Q. What
kinds of chemical mechanisms are simulated and under what conditions? A. REACT for Windows’ integration algorithm currently allows the simulation of chemical reactions with reaction orders up to second order. The simulation is assumed to occur under homogeneous, isothermal conditions in a fixed volume. Even reaction conditions that do not strictly adhere to these conditions can be simulated under limited circumstances. |
| Q. What
are the calculated results from a REACT for Windows calculation? A. REACT for Windows calculates the concentration and concentration change of each species as a function of reaction time. |
| Q. What
type of reaction times can be included in a calculation? A. There are two types of reaction times that can be used in REACT for Windows. The first is progressive reaction times. These are reaction times that vary by a constant additive interval or a constant multiplicative factor between successive times. These reaction times are used to provide a set of uniform data points over the time range of the reaction. In addition to this set of progressive times, specific reaction times can also be included which can lie within or outside the progressive time range. Specific reaction times are times that are not included in the progressive reaction time series. |
| Q. When
should one use a geometric progression time series? A. The use of a geometric progression time series is very useful to initially scope out the chemically important reaction time regimes of your mechanism. It also allows you to obtain equivalent amounts of data for substantially different time scales and it forces the time axis of any plots to use a logarithmic scale that may be helpful in viewing the plotted data. One needs to be careful when viewing such plots as they can distort your interpretation of the data, especially when plotting concentration change data. |
| Q. How
are the calculated results displayed in REACT for Windows? A. The calculated results are presented in tabular format. The column in the table contains the reaction times in ascending order and the other columns display the species data for the corresponding reaction time. Both concentration and concentration change data can be displayed in any desired order. |
| Q. Can
the calculated results be plotted in REACT for Windows? A. Yes, the calculated results can be plotted within REACT for Windows, but each plot is limited to no more than five data items at one time. A data item can be either the concentration or concentration change data for a species. |
| Q. Can
the calculated results be exported to a data file for use in other
programs? A. Yes, any desired set of calculated results can be exported to a data file for use in other programs such as Excel for further analysis or a plotting program for the generation of publication quality plots. |
| Q. Can
reports of the results be printed? A. Reports of the results are possible with a variety of reporting options. Just like the displayed data, reports can contain any desired set of results in addition to standard concentration and concentration change data options. Even if there are no results yet available to print, an abbreviated report can be printed which contains mechanistic data and the initial species concentrations that are non-zero. Specific mechanistic data can be included within a report as desired. |
| Q. Can
plots of the results be printed? A. Plots of the results can be printed once a plot is displayed using selected data. Printers capable of printing in color will reproduce the displayed plot, while monochrome printers will use different line styles to differentiate the data items being plotted. The various data curves are identified in the plot Legend. |
| Q. How
are the calculated results saved? A. Besides exporting the calculated results in a data file, there is no other way to directly save the calculated results. Rather, the mechanistic data are saved for future use. Performing a calculation to regenerate the results from the original mechanism is the only way to access the data again within REACT for Windows. |
| Q. How
is a mechanism saved in a file? A. REACT for Windows mechanistic data are saved in a mechanism file with an rxn default file extension. These reaction files are easily opened for additional calculations using several methods. The program also reads Acuchem input data files for those upgrading to REACT for Windows. |
| Q. What
is the best choice for the Relative Error Value for the integration
calculation? A. There is no absolute best value for this parameter, which controls the amount of error allowed in the integration process. A good compromise is the default value of 0.0001. This value provides accurate results without excessive computation time. If the mechanism is rather large and you want to decrease the computation, you can increase the Relative Error Value to 0.001. You shouldn’t expect a huge decrease in computation time and the error in the results may increase significantly. Once you are satisfied with the mechanistic data, decrease the Relative Error value to 0.00001 or less to reduce any error in the results. However, the error associated with larger Relative Error Values may be quite acceptable. |
| Installing
the Program:
Some tips and recommended practices for installing REACT for Windows are listed below. The default installation should be used without change. The program will be installed in the React folder in the Program Files folder on the C: drive. If you are using Windows 95 and have multiple drives, it may be advantageous to install the program on another drive to save space for the operating system on the C: drive, especially if it uses FAT16. Review the online manual for a complete explanation of how to use REACT for Windows. Print a copy of the manual for your convenient access while using the program. Review the five example mechanism files listed under the File menu. These files are described in the online manual and provide easy to use examples to get you going. |
| Entering
Mechanistic Data:
Some tips and recommended practices for entering mechanistic data in REACT for Windows are listed below. Remember to set the Mechanism options prior to performing a calculation. This will ensure that the proper concentration and concentration derivative units will be displayed with tabulations and plots of the calculated results and printed in any reports. Monitor the status bar, located at the bottom of the interface window, for messages about where you are in the program and what you should do next. Any instructions will depend on the control that currently has the program focus. The result of any action by a command is also displayed momentarily in the status bar upon completion of the action. Remember to press the Enter key to complete the entry of the mechanism title. Include the reaction temperature and any other pertinent information in the Mechanism Description text box. The amount of information that can be entered into this text box is limited to 500 characters. Prepare as much of the mechanism as possible on paper prior to entering it into the program. This will reduce unnecessary errors and ensure that all the available mechanistic data is on hand. You may wish to use the Rate Calculator in preparing the mechanistic data. You can access the Rate Calculator by pressing the Ctrl+F6 shortcut keystroke combination. Try to enter the reaction equation progressively from left to right. This will minimize any problems you may encounter with the Mechanism Editor. Avoid selecting blocks of text in a reaction equation in an effort to make wholesale changes unless you want to delete the entire reaction equation. The Mechanism Editor may become confused about what you are trying to do and prevent you from performing perfectly legal entries. In any event, when you leave the Reaction text box, the Mechanism Editor will check the reaction equation to see if it is legal. Ensure that any rate coefficients calculated using the Rate Calculator have units consistent with the Mechanism options you have chosen. In order to edit or move a reaction in the Mechanism list you must select the reaction to be edited or moved by clicking or double clicking on it with the mouse. There is no equivalent keyboard action. Be deliberate when editing any reactions. It can become confusing if you try to do too much in one editing session too quickly. If you do become confused, click on the reaction being edited in the Mechanism list to cancel the editing session and then start over by double clicking on it again. It will reappear unchanged and can be edited at this point. Remember to complete the editing session and save the changes by clicking on the Edit command button. Otherwise, the Mechanism Editor will remain in the edit mode and you may become confused about the state of the Mechanism Editor. You can tell if the Mechanism Editor is in the edit mode if the Delete and Hide command buttons are dimmed. If this happens click on the reaction being edited in the Mechanism list to cancel the editing session and then start over by double clicking on it again. It will reappear unchanged and can be edited at this point. Use the ability to move equations around in the Mechanism list sparingly. When you do use the function, perform the steps deliberately the first couple of times so that you understand the sequence of steps properly. You must select a species in the Components list by clicking on it with the mouse. There is no equivalent keyboard action. Its initial concentration value is then displayed in the Initial concentration text box. Click on another species to view its initial concentration. All initial concentrations are set to zero when the mechanism is first entered. When changing or setting the initial concentrations of species in the Components list, remember that after you enter the new value in the Initial Concentration text box you must press the Enter key to complete the entry. Otherwise, the initial concentration value will not be changed. You will hear a beep and a message in the status bar will confirm that the value has changed. Read any error or warning messages and be sure you understand what caused the error or warning. An error will not require any remedial attention on your part as the Mechanism Editor has caught it, but a warning may require some remedial action. However, a warning now may lead to a problem down the road. |
| Entering
Reaction Times:
Some tips and recommended practices for entering reaction times in REACT for Windows are listed below. You can quickly move to the Reaction Times page from the species Initial Concentration text box by pressing the Tab key. Choose the appropriate time progression before entering the actual time range. It’s often a good idea to select the geometric time progression option for the initial calculations to obtain an overall view of the change in concentrations of various species as a function of reaction time. When entering the number of time points for a geometric progression, multiply the number of points desired per decade by the number of decades in the total time range and add one to obtain a uniform set of data points in each decade. When entering the number of time points for a linear progression, add one to the number of time intervals to obtain the desired spacing of data. When entering specific reaction times, the Mechanism Editor will tell you if the time already occurs in the time progression so that you need not concern yourself with duplication. You only need to make sure that you’ve entered all the important specific reaction times, e.g. specific times for experimental data. |
| Entering
Relative Error Value:
Some tips and recommended practices for entering relative error values in REACT for Windows are listed below. Use the default value, 0.0001, for the Relative Error Value unless you have a compelling reason to change it. The default value will provide more than adequate accuracy while minimizing the computational time of the calculation. If the computation time for a mechanism seems excessively long, consider increasing the relative error value by a factor of ten. Monitor the change in calculated results to see if the values from the calculation change significantly. |
| Displaying
Calculated Results:
Some tips and recommended practices for displaying tabulations of the calculated results in REACT for Windows are listed below. Select or confirm the data type, concentration or concentration derivative, before selecting the species when adding it to the Display list. This way you can double click the species name to add its data set to the Display list. Use the insertion capability when assembling the Display list to place the columns of data in a certain order to facilitate side-by-side examination of important data. Don’t forget that you can include a data set more than once if desired. Check the Preserve Display List check box if you intend to look at multiple tabulations of the calculated results. It is easier to edit a lengthy Display list than it is to re-enter it each time. Remember that you have total flexibility in assembling the Display list in terms of order of data sets. Experiment with ways to assemble the Display list to see what best suits your needs. Use the scroll bars to view invisible portions of the Display table. Once a scroll bar has the program focus, the arrow keys can also be used to navigate throughout the table. The Home key will reset the table to its upper left-hand corner. The End key will move the table to its end while maintaining the same columns. Experiment with using the scroll bars and arrow keys by themselves and in combination with the Ctrl key. |
| Plotting
Calculated Results:
Some tips and recommended practices for displaying plots of the calculated results in REACT for Windows are listed below. Remember that you may plot no more than five data sets at any one time. This restriction will maintain a manageable level of complexity for each plot. You may, however, make as many plots with whatever data sets that are available. Select or confirm the data type, concentration or concentration derivative, before selecting the species when adding it to the Plot list. This way you can double click the species name to add its data set to the Plot list. Since there is a constraint on the maximum number of data sets that can be plotted at one time, checking the Preserve Plot List check box is less useful than when used in displaying calculated results. Checking the Preserve Plot List check box preserves the axes scaling used in the current plot in addition to the list of data sets being plotted. If you want to change the Y axis scaling in subsequent plots, clearing the Plot list will reset it. Should the display of the plot become corrupted, double clicking on the plot will refresh it. |
| Printing
Reports:
Some tips and recommended practices for printing reports of the calculated results in REACT for Windows are listed below. Remember to set the Print Results options and select the printer and its page orientation to portrait prior to printing a report. This is especially true when printing any displayed data on the Tabulated Results page using the Print Results command button. Remember to review and check the appropriate check boxes on the Print Reports dialog box prior to printing a report. These reports can be quite lengthy and printing all the data may be unnecessary. For example, it may not be necessary to print the mechanism in each report for the same calculated results, especially if the mechanism becomes lengthy. However, it is recommended that you print the mechanism in the initial report for newly calculated results. The report contains the time and date of its printing so that you can keep track of its chronology. It is often a good idea to print a report prior to performing a calculation even though there are no results for the current mechanism so that you have a concise record of the mechanism being used. The Arial font has been used to design the REACT Results Report and is the default font. You will have the best results if you use this font. Use the Print Report icon on the tool bar or the Ctrl+P shortcut keystroke combination to quickly access the Print Results dialog box. |
| Printing
Plots:
Some tips and recommended practices for printing plots of the calculated results in REACT for Windows are listed below. Remember to select the printer and set the printer page orientation to landscape prior to printing a plot for best results. Use the Print Plot icon on the tool bar to print a plot when the Print Plot command button on the Plot of Results page is not directly accessible. |
| Using
Help:
Some tips and recommended practices for using Help in REACT for Windows are listed below. Use the Help/Contents menu choice to access the main contents table of the Help function. Use the Help/Search Help On menu choice to access the topic search function within the Help function. Use the Help/Technical Support menu choice to find out how to obtain technical support using the Help function or by contacting Alchemy Software. Use the Help/About Alchemy REACT menu choice to find out user licensing information and how to obtain technical support by contacting Alchemy Software. To obtain help while using an object, such as a text box or command button, press F1 while the object has the program focus. To obtain the definition of an object or its function, click the right mouse button on the object. |
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