Editing SysCAD Database

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Navigation: User Guide -> Data Libraries -> Editing SysCAD Database

Related Links: Species Table, Project Configuration (cfg File), Conversions Table, Species Data

NOTE: This page is valid for SysCAD 9.2, see Editing SysCAD Database in 9.1 for SysCAD 9.1.

Contents

Introduction

You can edit the Species Table in two ways. The normal method is to edit the database via SysCAD.

Alternatively if you are familiar with Microsoft Access and the SysCAD specie database, you can edit the data directly in MS Access. This way you can use all the functionality in MS Access to manage the database. You can create customised forms to enter/edit data, create queries to locate data easily and so on. You need to take care of SysCAD requirements for data formating and rules. Also all the default fields in the default tables should be unchanged as SysCAD accesses them when the projects are loaded or saved.


NOTES:

  • You must exit and reload your project (or exit and restart SysCAD) in order to use any changes or additions.
  • For newly added chemical compounds to appear in your SysCAD project, the configuration file must be edited as well. See Adding a Specie to the Configuration File.


The various Edit - Species Database - Project / Edit - Species Database - Default tab pages are explained in the following headings.

Edit Species Tab Page

This tab page has the layout of a data entry form. It displays the data of the highlighted species. You may edit any data fields that are in white. See Species Table for the definition of the various fields. Pressing OK or Cancel will close the Species Database Pop Up Window.

Image:SpeciedB.jpg


Specie Display

All of the species that exist within the specie database will be displayed in the Display Window - shown on the left hand side of the window.

  1. The species are always displayed in alphabetical order.
  2. When you click on a specie in the display window the parameters for that specie become visible for viewing or editing.
  3. You may use the Filter at the bottom of the list to view only selected species. The following table describes the available selections in the 2 filter windows and how they will change the specie display window:


Filter Window 1
Filter Window 2
Display View
None Blank All species in the database are displayed.
Starts Required element (case sensitive) Displays all species that have the required element as the First element in the compound.
Contains Required element (case sensitive) Displays all species that have the required element anywhere in the compound.

Solids

Blank OR Displays all solid species.
Required element (case sensitive) Displays all solid species that have the required element as the First element in the compound.

Liquids

Blank OR Displays all liquid species.
Required element (case sensitive) Displays all liquid species that have the required element as the First element in the compound.

Vapours

Blank OR Displays all gaseous species.
Required element (case sensitive) Displays all gaseous species that have the required element as the First element in the compound.

Enter or Change Specie data

You may enter or change data for most species in the Specie database. However, the following species are handled differently in the SysCAD database:

  • Water and Steam, H2O(l) and H2O(g), always exist in the SysCAD database and the you CANNOT change the data for these two species. The properties for water and steam are calculated using internal functions and data. Please see Water and Steam Properties.
  • Sulfuric acid, H2SO4(l) and H2SO4(aq), always exist in the SysCAD database. However, you can edit the data for these species. Please see Editing the Properties of Sulfuric Acid.

You may add, delete and edit all other species. You may click on a specie in the Display List and the fields that can be edited are displayed on the right hand side:

  1. Fields that can be edited are white.
  2. Fields that contain Default data have a Default button, a Green D, and are grey when first viewed. You may edit these fields by clicking on the Default button and the field colour will change to white. If you wish to return to the default data at any time, you simply click on the Default button and SysCAD will insert the default data back into the field.
  3. Certain fields are grouped together and a specific field must be completed before you can edit the other fields in the group. For example, in the 'Solution Data' group, you must select a 'Solvent' from the drop down list before you can edit the 'Density Correction' or 'Heat of Dilution' fields.
  4. You may only edit certain fields if the specie occurs in a specific phase. For example, you may only enter 'Solution Data' for Liquid species and 'Vapour Properties' for gaseous species.
  5. Fields that have predefined equations have a Selection List that will assist you with entering the data. Click on the ? button and the list of available functions will be displayed. (If a field allows you to enter Spline data, please see Entering Spline Data to see how to enter this form of data). The image below shows the Heat Capacity (Cp) field:
Image:Specific Heat.GIF


The Data Fields are described briefly below. (For further information on how the data is used within SysCAD, please see Species Table)


Group
Data Field Name
Data Type
Required/Optional
Description
Example

General

Name Alphanumeric string Optional The name of the specie Potassium_Chloride
Compound Alphanumeric string Required The specie tag, normally a chemical formula KCl
Definition Alphanumeric string Required The elemental makeup of the specie (case sensitive) K1Cl1
Phase Occurrence Selection Buttons Required The phase in which the specie occurs. This may only be Solid, Liquid or Gas. Liquid
Individual Phase Label Drop down list, or user defined Required The individual phase. This may be the same as the Phase or a subset of the phase, e.g aq is a subset of liquid. The user may also type in their own name, i.e. "o" for an organic specie. aq
Density SysCAD Selection List Optional The density of the specie. This may be a constant or a polynomial where density is a function of Temperature. Const(1984)

Thermodynamic

H25 Single value Optional The enthalpy of formation in J/mol at 250C. Normally 0 for elements, negative for most other species. -415892.0
S25 Single value Optional The entropy in J/mol.K at 250C 82.55
Cp SysCAD Selection List Optional The specific Heat in J/mol.K. This may be a constant, or any of the equations shown in the SysCAD selection list. See Heat Capacity CRC_Cp(40.016, 25.468, 3.648, 0): Range(C,25,150)

Solution Data

Can only be edited if the specie is a Liquid.

Solvent Drop down list with all liquid species Optional The solvent used for density correction and / or Enthalpy of dilution. Each specie may only have a single solvent. H2O(l)
Dens Correct SysCAD Selection List Optional This field may only be edited if a 'Solvent' has been selected. The density correction function as a function of the Mass Fraction of the selected specie. This is normally a polynomial function derived from data. See Density Correction and Density Correction Calculations Poly(0.997, 2.5987, -13.708, 35.212): Limit(0.18, 3606,On)
Ht of Dilution SysCAD Selection List Optional This field may only be edited if a 'Solvent' has been selected. The Enthalpy of Dilution function as a function of the Mass Fraction of the selected specie. Currently allows the user to input data using the TSpline method (described below) or as a polynomial equation. See Heat of Dilution

Phase Change

Type Drop down list Optional Methods of changing specie phases. This covers Solubility, Temperature and Mass Fraction phase changes. See Phase Change SolubleT -g/100g
Paired Drop down list Optional This field may only be edited if a 'Type' has been selected. The specie in the second phase KCl(s)
Function SysCAD Selection List Optional This field may only be edited if a 'Type' has been selected. The function used to describe the phase change functionality. Currently allows the user to input data using the TSpline method (described below), as a polynomial equation or a constant. Poly(12.4, 67)

Vapour Properties

Can only be edited if the specie is a Gas.

Vp SysCAD Selection List Optional Vapour pressure equation, used in VLE. Any of the standard vapour pressure equations, including the various forms of the Antoine equation. See Vapour Pressure in the Species Table. VpAnt(15.029, 617.886, -6.57, 55.8, 92):Range(C, 25, 727)
Pc Single Value Optional The Critical Pressure of the gas in MPa 3.77
Tc Single Value Optional The Critical Temperature of the gas in K 132.4
Vc Single Value Optional The Critical Volume of the gas in l/mol 0.0935
Ac Single Value Optional Acentric Factor for the species 0.033
Dissociation

Can only be edited if the specie is a liquid

Ka/b SysCAD Selection List Optional The dissociation constant(s) of the specie - only visible for liquid species. Values for common acids and bases are present in SysCAD. See Acidity Calculations Ka(1,0)
Boiling Pt Elevation

Can only be edited if the specie is a liquid

BPE SysCAD Selection List Optional The user enters the van't Hoff constant for the specie. (This functionality currently expects the solvent to be water.) Please see Boiling Point Elevation vantHoffConst(1.68)

Reference Information

Checked Alphanumeric Optional Field to allow user to confirm that data has been checked. Ideally this will contain the users name or initials and date. John Doe 23/6/2007
Reference Alphanumeric Optional Field to allow user to give references for the data. Ideally this will contain references for all data for the specie. HSC Database & Prausnitz 1977

Entering Spline Data

Currently you may enter TSpline data for Heat of Dilution and for Solubility.

  1. Heat of Dilution:
    • The data will be Heat of formation as a function of Mass Fraction. The required data is as follows:
    • A table of data with X and Y values, where X = Mass Fraction in % and Y = Heat of Formation at 250C in J/mol
    • Low Range - the lowest X value in the table, this must be 0
    • High Range - the highest X value in the table, this must be 100
    • Tension - this factor determines the shape of the curve between data points. If this factor is small, the curve approaches a cubic spline. As the tension increases the curve between points becomes more linear. The default value of 1 will normally be acceptable.
  2. Solubility:
    • The data will be Solubility as a function of Temperature. The required data is as follows:
    • A table of data with X and Y values, where X = Temperature in C and Y = Solubility in g/g or g/100g (The user will define g/g or g/100g in Type)
    • Low Range - the lowest X value in the table. This is automatically picked up from the values inserted, the user does not have to type it in.
    • High Range - the highest X value in the table. This is automatically picked up from the values inserted, the user does not have to type it in.
    • Tension - this factor determines the shape of the curve between data points. If this factor is small, the curve approaches a cubic spline. As the tension increases the curve between points becomes more linear. The default value of 1 will normally be acceptable.

Note: The best way to enter this data is to copy it from an Excel spreadsheet with the X and Y data in adjacent columns.

The steps for entering this data are shown in the image below:


image: Tspline Data3.gif


  1. Click on the '?' button and select TSpline(...) from the drop down list,
  2. Then click on the small table button next to the '?' button (this is only enabled if TSpline() is selected),
  3. The Spline Table data window changes to white. You may then either:
    • Cut and paste data in from an existing table, e.g. Excel, with the X and Y values in adjacent columns, (This is the recommended method) or
    • Type in the table of data in the form of rows consisting of X, Y.
  4. Once you are happy with the data. click on the Check button so that SysCAD can check for incorrect syntax or missing values.
  5. If there are no errors with the data, click on the OK button.

SysCAD will then use a Spline method to interpolate from the data in the table.

Note: A spline is a special function defined piecewise by polynomials and is used in interpolating problems.

Add New Specie Manually

  1. To add a completely new chemical specie using the Edit Species Tab page, press the New button.
  2. All data fields are now white.
  3. Enter the new specie properties in the data fields and press Update to add to the database or Undo to cancel the edit.

Example

To add a 'pseudo' specie, such as InertSolids or Gangue, do the following:

  1. Click on the New button
  2. Type in the required name and compound, in this case they can be the same and we will use Gangue.
  3. Type in the definition. Normally this is the elemental composition of the specie, such as Na2S1O4 for Na2SO4. In the case of a 'pseudo' specie, you normally use a false element and composition, in this case Gn1(123), where Gn is NOT a real element. Here we are saying that Gangue consists of 1 atom of Gn which has a molecular weight of 123. (Since Gangue will never be involved in any reactions, the number of atoms and molecular weight is not important, so you can use any values here)
  4. Choose the Phase Occurrence as Solid and the required Individual Phase Label, usually s.
  5. All other data entry fields are optional, but it is recommended that you enter a reasonable value for the density, as this will affect stream densities and volumetric flows.
  6. It is also recommended that you enter some information in the Checked and Reference fields, so that there is an audit trail for this information.

Copy an Existing Specie

  1. To add a new Specie that resembles an existing Specie in the specie database, click on the similar Specie in the specie display window and press the Copy button.
  2. You may now edit the required data fields to add the new Specie.
  3. Enter the new Specie properties in the data fields and press Update to add to the database or Undo to cancel the edit.
  4. NOTE: You MUST change at least either the Compound or the Individual Phase Label otherwise SysCAD will not recognise it as a new specie and will prompt you to return and edit either of those fields.


Delete Specie from database

Click on the unwanted Specie in the specie display window and press Delete. The Specie will be deleted from the SysCAD.mdb file that you are editing.

Note: The following species CANNOT be deleted from the SysCAD database:

  • H2O(l),
  • H2O(g),
  • H2SO4(l), and
  • H2SO4(aq)


Importing Species from SysCAD or HSC Database

Data may be imported from other SysCAD Species Tables (For example, the SysCAD92\Basefiles\Default.92.mdb) or from HSC Chemistry Database using either the SysCAD dB or the HSC dB Button in the Import section. (Note Currently the HSC Import is not enabled)

To import data from the edit specie database window, push the required button (SysCAD or HSC), navigate to the required database and select the database. The following Dialog box will be opened:

Image:Specie Database 2.gif

You may filter the species by using the Filter at the bottom of the dialogue box. The available options are:

  1. None: All species in the database will be displayed.
  2. Starts: Select this and then type in the Element of interest into the Right Hand window and the list will only display species starting with the selected element. In the above example, we have selected Al (Aluminum) and only those species starting with Al are displayed.
  3. Contains: Select this then type in the Element of interest into the Right Hand window and the list will display all species that include the selected element. If in the above example we used Contains instead of Starts, the list of species would have been much longer, and included species such as 2CaO.Al2O3.SiO2(s), MgO.Al2O3(s), etc.
  • To import new chemical compounds, click on the Import box on the left and a tick will appear.
  • You can select single or multiple compounds and press Import to proceed.
  • Compounds that have been imported, or already exist in the destination database will be indicated with an N/A next to the Import box. These compounds cannot be imported.

SysCAD will return to the Edit Species tab page.

SysCAD can import species data directly from the Species Database HSC by Outotec (previously Outokumpu). To use this feature you must have access to an installed copy of HSC Chemistry for Windows. For more information on the Licensed Software HSC Chemistry from Outotec, contact your local distributor or Outotec directly (Riihitontuntie 7 C, PO Box 86, FI-02200 Espoo, Finland).

Press OK or Cancel will close the Species Database Pop Up Window.

Conversions Tab Page

The Conversions database allows the user to define custom units in their project. This Tab no is no longer a part of the Specie Database in SysCAD 9.2. The Conversions dB is a separate database and is accessed separately. Please see Conversions Table.

In SysCAD 9.1 and earlier versions this tab page lists all the information of the conversions table.

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