SysCAD 137 Reaction Block Improvements

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What's New New Models
and Add-On
Model
Improvements
Reaction Block
Improvements
User Interface
Improvements
Other
Improvements
Project Upgrade And
Changes that Affect Results

Reaction Block (RB) Improvements

There are a significant number of improvements and new functionality in the SysCAD Reaction Block (RB) providing greater flexibility. The improvements and new functionality are described in the following sections. Some of the highlights include:

  • Many new and improved Reaction Extent Types
  • Useful new reactions summary table
  • Various new options for display of additional information for managing reaction extents
  • New option to set limits on reaction rate or fraction reacted
  • Improved Reaction Block solver
  • Updated Reaction Editor

New Reaction Extent Types

A significant number of new reaction Extent Types have been implemented often removing the need to implement controllers adjusting a reaction extent to achieve a setpoint.

New Extent types:

  • Amount Reacted - Set the reaction rate directly as a mass or mole flowrate.
  • Final Flow - Specify the required mass or mole flowrate required after completion of the reaction.
  • Final Elem Conc - Similar to existing Species Concentration method but based on Elemental concentrations.
  • User Calc - React to achieve a desired value for a specified User Calculation.
  • Sp Calc - React to achieve a desired value for a specified Species Calculation.
  • SpModel Prop - React to achieve a desired value for a specified SpModel and Property.
Example: For the distributed Gold Example project, we can set the last reaction based on CuonCarbon_ppm (user calculation). (This will eliminate the need for a PID controller as was in earlier versions of SysCAD.)
ReactionsUserProp.png


Improved existing Extent types:

  • Final Conc - Can now specify species molar concentration or species mass concentration.
  • Ratio - the layout of defining the Ratio extent (in the reaction editor) has improved. The first species selection field is the reactant, the second species selection field is the product. Please note the definition of Ratio remains the same (Ratio = Product / Reactant)

Display and Feedback Improvements

  • New Summary Table of all reactions displayed on new RS tab page. Fields shown in the summary table can be selected using new field SummaryTableInfo.
    RS Basic.png
  • Calculate and Display Values at Limits - Optional additional displays which allow the user to display the maximum forward and reverse amounts that can be reacted for each reaction given the feed for that reaction. The extent value at these limits for the reaction extent type is also shown. Ideal for seeing the effect if reaction proceeds as far as possible and for trouble shooting when reaction extents are not met. This new functionality is enabled using the new ShowReactionLimits option on the RB tab page.
  • Reaction Extent Error Reporting in the reaction block has been improved. Includes error condition when reaction is at the temperature limits.
  • For all extent types, both an absolute and relative extent error are now automatically calculated and displayed. Refer to Reaction Block - Individual Reactions for more details.
  • Reporting of mass transfer is now always based on the first LHS species of the reaction. Previously, it would be based on the HoR species if a HoR override was used. Reporting of HoR results are still on the basis of the HoR species (which is the first LHS species if HoR override is not used). Tags which previously reported the Report Species or transfer amounts will auto upgrade to equivalent tags.
  • Various improvements (including some tag changes) and rearranging of reported fields in Access window for reaction blocks.

Reaction Block Solver and Saved State Improvements

  • Improved solver so that target reaction extents for iterative methods, such as Final Concentration, are met with significantly more accuracy (and in less iterations).
  • Improved display and management of various Reaction Block tolerance settings and feedback status of the various interrelated convergence loops.
  • User data, for example extents, are saved and recovered correctly when editing a reaction file and adding new reactions, deleting reactions or re-ordering reactions.
  • The internal state for most of the data for each of the reactions are now saved and recovered correctly. This is ideal for viewing, using or reporting reaction details immediately after a project load without the requirement to first solve the project.

Reaction Reagent Requirements

Optional additional displays in the reaction block which allow the user to display the amounts of reagents required to achieve the required extent for each reaction using the new ShowSpRequirements option on the RB tab page.

Requirements are shown for each individual reaction and overall on the RB tab page. The overall page also includes an excess calculation which subtracts the calculated requirement from actual feed.

New Reaction Limits

  • New option to specify the maximum rate of a reaction can be enabled using the new LimitAmountReacted option on the RB tab page. This feature is particularly useful for dynamic mode for reactions in tanks (CRB) where the rate can be limited when targeting a final concentration, or ratio or similar.
  • New option to specify the maximum fraction of extent species that can be reacted can be enabled using the new LimitFracReacted option on the RB tab page. This feature is particularly useful when using calculation extent types to prevent all of a species being reacted.

Improved Reaction Editor

  • Supports all new Reaction Extent Types and enhancements.
  • Miscellaneous display and data validation improvements.
  • New Reaction Editor version 1.3 supports 3 different formats of the rct files and can be used with SysCAD 9.2, SysCAD 9.3 Build 136 and latest SysCAD 9.3 Build 137.