Species Table 9.3

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Navigation: User Guide -> Species Table 9.3

Species Table Heat of Formation
and Entropy
Density Specific Heat (Cp) Phase Change
(solubility)
BPE &
Acid/Base Ka/b
Vapour Properties Viscosity

Related Links: Editing User Species Database 9.3, Species Configuration 9.3, Species Properties ($SDB)

This page is valid for SysCAD 9.3. For SysCAD 9.2, please see Species Table 9.2.


Introduction

Species data can be added or edited in the database. The user can alter the data via the User Species Database editor dialog box.

The fields in the species table will be explained in the following sub-headings, but first, some important points to keep in mind:

  • It is the responsibility of the user to review and check all the species properties for the species used in your project.
  • The properties of Steam and Water are built in. No user input is allowed. Refer to Water and Steam Properties.
    HINT: If the user requires solid H2O (ice, or water trapped in a solid crystalline structure), then the Component must be something other than 'H2O', the phase 'solid', but the Definition must NOT be H2O1, rather use O1H2.
  • If the user wishes to use Sulfuric Acid (H2SO4) in a project, then they must ensure that BOTH H2SO4(l) and H2SO4(aq) are available in the user database and are added to the Configuration file. Refer to Sulfuric Acid.
  • Each record in the Database must be unique. The uniqueness of the record is determined by fields [Component] + [Phase]. These two fields are edited by clicking on the Edit Definition.png button and then definition fields may be edited.

Video Links

Species Definition

The fields at the top of the Species Database editor are used to define the Species in SysCAD.

This field describes the species and is often the common or English name for the species, e.g. Water, Lime, Nitric_Acid, etc.This field is normally the chemical formula of the species, e.g. H2O, HNO3, etc.This is the component name and is usually the same as the Short Name.This field defines the elemental make up of the species, and the charge, if required.The user must select the appropriate phase for the species, either Gas, Liquid or Solid.This is the individual phase of the species, e.g. s, l, aq, ml, etc.Species Definition1.png
About this image


Long Name

This field must be filled in.

This string describes the species and is often the common or English name for the species, e.g. Water, Lime, Nitric_Acid, etc.

When the user opens a project that uses the database, and clicks on the Species Long Button.png button in an Access window of a pipe or on the Content page, then the Species Long Name and individual phase will be displayed.

Please see Species Tag Naming Rules for restrictions.

Short Name

This field must be filled in - it is one of the primary keys used to uniquely identify a species.

The format for short names is:

xxx.xx[xxx]x

  • Where x is any alphanumeric character
  • [ ] / are optional delimiters.
  • Note "(" and ")" brackets are NOT permitted

Examples:

  • H2O
  • NaAl[OH]4
  • 3CaO.Al2O3.1/2SiO2.5H2O

When the user opens a project that uses the database, and clicks on the Species Short Button.png button in an Access window of a pipe or on the Content page, then the Species Short Name with individual phase will be displayed.

The Short Name is usually the same as the Component Name.

Please see Species Tag Naming Rules for restrictions.

Component

This field must be filled in.

The format for component names is the same as for Short Names:

xxx.xx[xxx]x

  • Where x is any alphanumeric character
  • [ ] / are optional delimiters.
  • Note "(" and ")" brackets are NOT permitted

Species with the same component name (but different phases) will be grouped together in Component calculations within SysCAD. All components must have the same elemental definition.

The component name is usually the same as the Short Name. There is an option on the Definition dialog box to make these the same. For all upgraded projects, the Component Name will be initially set to the Short Name.

Please see Species Tag Naming Rules for restrictions.

Definition

This field must be filled in. It defines both the elemental make up and charge of the species.

Elemental

SysCAD has a built-in Periodic Table and will recognise the elements. Using the Periodic Table and the definition, SysCAD calculates the molecular weight of the component using the Standard Atomic Weight of the elements. The Standard Atomic Weights used are from NIST web site, see Standard Atomic Weights. Reference NIST Version 3.0 July 2010 (M.E. Weiser, M. Berglund, et al).

An elemental definition is required if the species is a reactant or product of a chemical reaction. The format is:

AmBnCo

Where

A, B, C formula for element e.g. H for hydrogen, Au for gold, Pb for lead etc. This IS case sensitive, so Cl is NOT the same as CL; and Co is not the same as CO.

m, n, o are the number of moles of elements A, B and C in the species, respectively. These can be expressed as integers, fractions or decimals.

Example:

For component 3CaO.Al2O3.1/2SiO2.5H2O

The definition is Ca3O12Al2Si1/2H10 or Ca3O12Al2Si0.5H10

Notes:

  1. Each element must only be defined once. Therefore a definition of Ca3O1Al2O3Si1/2O1H10O5 where O is repeated is incorrect!
  2. If there is only one mole of an element the 1 must be specified. For example CO2 is incorrect, it should be C1O2.
  3. Element names are case sensitive.

If the elemental breakdown of a component is unknown and not required, the user can insert a false element with it's own molecular weight. This is useful for pseudo species such as Inerts, Organics, Waste, Ore, etc.

Examples:

Nn1(123) The species consists of 1 atom of Nn with a molecular weight of 123.
Ore1(50) The species consists of 1 atom of Ore with a molecular weight of 50.
Stuff1(37.3) The species consists of 1 atom of Stuff with a molecular weight of 37.3.

Charge

Charge is specified by adding any number of '+' or '-' to the end of the elemental definition. Numbers are not used to specify charge, these are only used to specify numbers of elements.

Examples:

H1+ The definition of the H+ ion.
Fe1++ The definition of the Fe2+ ion (Note: Fe2+ or Fe1+2 are both incorrect and will result in the incorrect number of iron elements and/or charge)
S1O4-- The definition of the (SO4)2- ion.

Phase Occurrence

The user must select the appropriate phase for the species, either Gas, Liquid or Solid.

This is the actual phase in which the species occurs and it defines how the species is manipulated by phase within SysCAD.

Individual Phase Label

This field is one of the primary keys used to uniquely identify a species.

This is the individual phase in which the species occurs and may be made up by any combination of alphabetical letters. This description is used for appearance and when splitting species based on Individual phases.

The user may select an Individual Phase from the drop down list, or if the required phase is not in the list, the user may type in a new Individual Phase.

Please see Species Tag Naming Rules for restrictions.

Examples:

  • If the species is NaCl in the aqueous form, then the recommended individual phase name is aq.
  • If the species is RNi, representing the organic nickel phase in a solvent extraction plant, then the phase name could be o, or og.

Note The following Individual Phase names are reserved for the specific Phase Occurrences as shown:

Individual Phase Occurrence
g Gas
l Liquid
aq Liquid
s Solid

Thermodynamic Data - H25, S25, Cp and Thermal Conductivity

This is information is generally required for all species, unless the project is not using the Energy Balance Add-On and/or with Heat Calculations switched off.

For more information on H25, S25 and Thermal Conductivity please refer to Species Table 9.3 - Thermodynamic Data.

For more information on Specific Heat, Cp, please refer to Species Table 9.3 - Specific Heat (Cp).

Common Physical Data - Density, Phase Change and Viscosity

The Density and Phase Change fields are visible for Solids, Liquids and Gases, but Viscosity is only used by Liquids and Gases.

For more information on Density please refer to Species Table 9.3 - Density.

There are 3 types of Phase Change - Solubility, Phase Change at Temperature and Phase Change at Mass Fraction.

For more information on Viscosity please refer to Species Table 9.3 - Viscosity.

Liquid Properties - BPE and Ka/b

Boiling Point Elevation (BPE) and the Disassociation constants (Ka/b) are only relevant for liquid species.

Please refer to Liquid Properties - BPE and Ka/b for more information.

Vapour Properties

These fields are only relevant for vapour (gaseous) species.

Please refer to Species Table 9.3 - Vapour Properties for more information.

Administration Fields

The three administration fields are optional, but it is STRONGLY recommended that the Reference and Checked fields are completed. This allows users to verify the data in the species table.

In addition to these three fields, SysCAD also places a user and date stamp here which allows users to see who last changed the data for each species in the database and when the change was made.


Warning

This field is optional.

If the user enters text into this field, it will be displayed as a Warning every time that the project is opened in SysCAD. This is useful if the user has entered data for a species that requires review, or is suspect. Then any user that opens the project will see the warning when starting the project.

See example below:

Species Warning.png

Reference

This field is optional.

It allows the reference of the data be entered. It is good practice to reference where the different data (eg Cp, Vp, density, etc) has been obtained from.


Checked

This field is Optional.

SysCAD uses the physical and thermodynamic qualities in this database to determine all of the stream properties in a project. Therefore, it is very important that the user verifies these values. This column allows the user to confirm that the values for the species have been checked and are correct. If the values are verified, then the user may type their initials, or any other reference, into this column. This allows other users to check the source of the data values.

When a project is loaded the following message will appear in the Message Window:

X Species not Checked, where X is the number of species without anything in the Checked column.