============================================================= REX Suite version 2.5 Copyright (C) 2010 Optience Corporation E-Mail: rex_info@optience.com WWW: http://www.optience.com This document summarizes important additions in REX Suite 2.5 Additions are documented since REX Suite 2.4 ============================================================= 1. New Features ------------------- a) Atom Balance checks can be performed on the reactions to verify consistency of the entered stoichiometry. In Estimation mode, atom balance reports can also be generated for the experimental data. b) Reaction performance metrics have been improved. Selectivity calculations and reports have been added to the previous yield and conversion reports. The calculated selectivity results may be displayed in both Charts and Values. In Optimization mode, selectivities can be maximized or minimized according to the weights loaded for them in the objective function. c) In Chemistry->Kinetics->Kinetics Sites, a new Exponents tab allows to define different LHHW Site exponents for each reaction. d) Several enhancements have been made in the objective function selection for Optimization. Besides the reaction yield, the objective function may include a weighted combination of Selectivities, Molar values of Compounds/Conserved PseudoCompounds moles, and Derived Quantities. e) For Parameter and Order Relationships, a Mark column and "Delete Marked" action are added to facilitate deletion of several marked rows at once. Display Order column is also shown, in order to allow flexible sorting in the relationships. f) To enable quick views of the rate constants, their values (k = PreExponential * exp [- Activation Energy / ( R * Tave ) ]) are shown in the REX Excel report. The values are calculated at an average temperature, which is obtained from temperature values of all included Experiments/Cases. In the Excel report, you may change the average temperature value to recalculate the k values. g) In Estimation mode, additional methods to obtain experimental Yield/Selectivity/Conversion for Conserved PseudoCompounds are provided. By default, Yields/Selectivities/Conversions related to PseudoCompounds are obtained by directly using their experimental values loaded in each experimental set. The new option uses the PseudoCompound formula to calculate the measured value of the pseudocompound. With this method, the user provided experimental values of PseudoCompounds are ignored. h) In Optimization mode, for multiple CSTR reactors, additional features are provided to control reactor Pressure. Aside from setting Pressure by adjusting gas flows, if Intermediate Feed / Separation is enabled, they can also be specified as the variables to control the pressure. i) A new option in the Reactor node allows finding the optimal Initial Charge with fixed composition. j) The Compute tab for compounds has been eliminated from both Estimation and Optimization nodes. All compounds are now computed in REX. k) Enhancements for Charts : The chart component has been completely updated, so some of the limitations/bugs in previous versions are now removed. We highlight a few of the new features here. k.1) If you right-click on a chart, you may copy the graph with a "fixed size" or with the size "as displayed" in the node. You may also choose to keep or hide the legend. k.2) You may also activate Custom Axis and define Min and Max values for the axes. Collocation points can be shown/hidden on the profile of a calculated variable. k.3) When Zooming In for a Parity Plot Chart, the sets whose points are inside the zoomed region are sorted in the Select Sets/Variables to View tab, k.4) Select All/Clear All actions available on top of Select Sets/Variables to View tab, so as to include/uninclude all sets/variables available to be displayed. Reverse option also available to flip the included to unincluded and vice-versa. If you zoom into a parity plot, Clear Visible/Non Visible actions are enabled to uninclude the variables whose datapoints are inside/outside the zoomed region. l) Up to 12 Terms can be defined for each LHHW Site in Chemistry->Kinetics->LHHW Sites node. m) Conopt1 has been removed as solver option in the Solution Options node. n) The "Initialize From..." action in the Initialization Values node has been improved. For example, now you may use one set to initialize several sets. o) When copying a project, you will now have the option to name the copy instead of using the default name from REX. p) In many nodes, the filters are now preserved even when the grid is refreshed. For example, in the Model-Data comparison node, now you may now update the items in the Select Variable grid, and all the filters specified in the Values tab are still preserved. q) The reaction library and import functions from the library have been revamped. 2. Changes and Bug fixes ------------------------------- In addition to the above, this version also includes improvements to the installation and minor bug fixes.