Each component is identified in a process by its Local Name, which is a user-defined identification tag. A component’s Local Name can be up to 15 characters long and it is used instead of the component’s (typically long) Name (or Formal Name) in composition tables of i/o dialogs of streams, separation tables of i/o operation dialogs, reports, etc.
In order to carry out the material and energy (M&E) balances, the program needs to know the fundamental properties of each component (such as molecular weight, liquid/solid density, normal boiling point, critical temperature, critical pressure, compressibility factor, Henry’s constant, Antoine constants, etc.). These properties are called fundamental properties because all other properties (derived properties) are calculated based on the values of these properties. The fundamental properties are listed below. You should make every effort to provide the program with as accurate values of fundamental component properties as possible as it is very likely that their values will affect the accuracy of the simulation results.
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A component’s property may be used only in certain unit operation models. You only need to provide accurate values for component properties that are used by the models included in your process simulation. The input data report (component section) mentions for each component’s property if it is used or not by the current models when the M&E balances are executed. |
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Oftentimes users provide accurate values only for the minimum properties required for the current state of their process simulation and later, as the process model is extended or modified and more procedures and operations are included, they neglect to revisit the component property dialogs and update the component properties. As each new component introduced in the process file (without being pulled from a component databank) it is automatically assumed to have the properties of some material used as part of the New Component Definition Dialog. Such values may not be appropriate at all, resulting in significant errors in the simulation and/or economic viability of your process. |
The fundamental component properties are clustered into seven groups:
● Pure Component: Constant Physical Properties
● Pure Component: Temperature-Dependent Physical Properties
● Pure Component: Aqueous Properties
● Pure Component: Economic Properties
● Pure Component: Pollutant Categories.
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The aqueous group of component properties is related to the calculation of the environmental properties of streams; they are required by unit operation models typically needed in waste treatment and pollution reduction processes. The pollutant categorization group of properties is related to the classification of a component as one of several classes of pollutants monitored by the US-EPA. For processes where none of these issues is relevant, you can choose to ignore them without risking any impact on your simulation results. |
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Name |
The formal name of a pure component supplied when the component is originally introduced (either to the databank or the process file) and it cannot be edited later. It can be a string of up to 63 characters. |
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Local Name |
The local name of a component is the display name (or ID) the component appears everywhere in the process (streams dialogs, operation dialogs, reports, etc.). It can be a string of up to 15 characters. It is supplied when the component is originally introduced (either to the databank or the process file), but it can be changed later (but must be unique). The name change cannot be done from the Pure Component Properties Dialog but from a a separate interface (select Tasks } Pure Components } Rename from the main menu to display the Rename Pure Component Dialog. |
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Trade Name |
It keeps the name by which this component is widely known in the market. It is supplied when the component is originally introduced (either to the databank or the process file), but it can be changed later (but must be unique). It can be a string of up to 31 characters. |
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Formula |
Represents the chemical formula of a pure component. It is provided when the component is originally introduced (either to the databank or the process file), but it can be changed later. Uniqueness is not required. It can be a string of up to 31 characters. The application does not parse the string to infer the component’s molecular weight or any other properties. It is merely kept for reference purposes only. |
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Chemical Abstract Serial Number |
The CAS of the pure component (if available). It is supplied when the component is originally introduced (either to the databank or the process file), but it can be changed later (but must be unique). It can be a string of up to 15 characters. For components whose CAS number is not available or doesn’t exist (e.g. for all 'pseudo-components' like debris, biomass, etc.) the assigned number (string) is (by convention) always beginning with the characters “N/A” and then followed by a number. |
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Company ID |
Often components are identified and tracked within corporations with a company-wide tag ID number. This field is reserved to contain exactly that description. It is provided when the component is originally introduced (either to the databank or the process file), but it can be changed later (uniqueness is not required). It can be a string of up to 31 characters. |
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Is Biomass? |
If a component represents a biomass, then check this option to allow for this component to be chosen as the ‘Primary Biomass’ see Special Components. |
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Is Solid / Non-Volatile (Part of Dry Matter)? |
For models that include tracking / reporting of dry solid content, checking this property will tag this component as included in the family of components that are contributing to the Dry-Solid content of a stream (or equipment contents), see Pure Component Registration and Enable Dry Mass Options. |
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Dry Solid Content (%) |
For components whose “Is Solid / Non-Volatile (Part of Dry Matter)” property is checked, this percentage identifies what portion of the component’s mass should contribute to the “dry solids” reporting. Defaults to 100%. |
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Oxidation State/ Valency |
The ability of a pure component to combine with other atoms to form chemical compounds or molecules. Mainly used in reaction or separation unit operations. |
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IUPAC Name |
The IUPAC (short for International Union of Pure and Applied Chemistry) Name was introduced by the IUPAC in order to establish an international standard of naming compounds to facilitate communication. The goal of the system is to give each structure a unique and unambiguous name, and to correlate each name with a unique and unambiguous structure. |
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Smiles |
The SMILES (or Simplified Molecular-Input Line-Entry System) notation is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules. |
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Synonym |
The Synonym provides aliases that are sometimes used to identify chemicals as alternatives to any of the more formal identifiers. One can view the synonym as an identifier similar to the Trade Name. |
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InChl Key |
The InChl Key consists of three parts separated by hyphens, of 14, 10 and one character(s), respectively, like XXXXXXXXXXXXXX-YYYYYYYYFV-P. The first 14 characters result from a SHA-256 hash of the connectivity information (the main layer and /q sublayer of the charge layer) of the InChI. |
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Molecular Weight |
Used in distillation, flash drum, condenser, absorber, and stripper, electrostatic precipitator, and all reactors. The molecular weight (MW) is used to convert amounts of that component from mass-unit to mole-units (as displayed on stream dialogs). |
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Enthalpy of Formation [J/mol] |
Used in steam generation. The (standard) enthalpy of formation specified at 25 oC is used as reference to determine the enthalpy of formation at the fuel temperature of a combustible fuel component or combustion product component. |
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Normal Boiling Point [oC] |
Used in distillation, flash drum, and condenser. It is commonly used as the default criterion for deciding the physical state of a component (Vapor or Liquid/Solid, see Physical State Calculation Options). |
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Normal Freezing Point [oC] |
Not used in the current version of the program. |
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Critical Temperature |
Used by some rigorous VLE models (in distillation, flash evaporation, condensation, etc.) |
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Critical Pressure [bar] |
Used by some rigorous VLE models (in distillation, flash evaporation, condensation, etc.) |
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Compressibility Factor |
Used by some rigorous VLE models (in distillation, flash evaporation, condensation, etc.). |
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Acentric Factor (Omega) |
Used by some rigorous VLE models (in distillation, flash evaporation, condensation, etc.) |
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Henry's Constant [atm-m3/mol] |
Used in absorption/stripping and VOC emission calculations. |
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Particle Size [microns] |
Used in filters and centrifuges |
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Default Volumetric Coefficient |
Used in estimating the density of streams or vessel contents when the density model chosen is the volumetric contribution model (see Stream Physical State Calculation Options). |
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Density [kg/m3] |
Used in converting between mass and volumetric flowrates and calculating the concentration of species in streams. For details, see Density Calculation Options. |
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Liquid/Solid Heat Capacity [J/mol-K] |
Used in energy balances. |
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Gaseous Heat Capacity [J/mol-K] |
Used in energy balances. |
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Vapor Pressure |
Used in flash evaporation and condensation. It could also be used as a criterion for deciding the physical state of a component (Vapor or Liquid/Solid, see Physical State Calculation Options). |
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Heat of Vaporization [J/mol] |
It estimates the heat of vaporization at any pressure (or temperature) estimated using Chen’s method. It is used in energy balances when phase change is involved (e.g. flash evaporation and condensation). The user can either provide the values of Chen’s correlation parameters (a & b) or ask them to be calculated based on the normal (at 1 bar) heat of vaporization using Watson’s relation. (see 'The Properties of Gases and Liquids' by R.C. Reid, J.M. Prausnitz and B.E. Poling for details). The fundamental properties needed in these empirical formulas are the normal boiling point and the critical temperature and pressure. |
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Diffusiveness |
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Diffusivity in Water [cm2/s] |
Used in VOC emission calculations. |
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Diffusivity in Air [cm2/s] |
Used in VOC emission calculations. |
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Bio-Degradation Properties |
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Kmax |
Maximum biodegradation rate constant. Used in biodegradation reaction rate calculations in the Aerobic BioOxidation. |
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Ks [mg/L] |
Half-saturation constant. Used in biodegradation reaction rate calculations in the Aerobic BioOxidation. |
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Oxygen Ratios |
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Chemical Oxygen Demand |
It represents the amount of oxygen (in g) required to chemically oxidize 1 g of the substance. It is used in calculating the COD value of material streams. |
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Theoretical Oxygen Demand (ThOD) |
It represents the theoretical amount of oxygen (in g) required for complete oxidation of 1g of the substance. |
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BODu/COD |
It represents the ratio of the ultimate biochemical oxygen demand (BODu) to the COD of a substance. It is used in calculating the BODu value of material streams based on the COD value of each component. |
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BOD5/BODu |
It represents the ratio of the five-day BOD to ultimate BOD. It is used in calculating the BOD5 value of material streams based on the BODu values. |
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Nitrogen Ratios |
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Total Kjeldahl Nitrogen (TKN) |
It represents the contribution of a component to total Kjeldahl nitrogen. It is used in calculating the TKN value of material streams. |
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Ammonia Nitrogen (NH3) |
It represents the contribution of a component to ammonia nitrogen. It is used in calculating the NH3 value of material streams. |
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Nitrate/Nitrite Nitrogen (NO3/NO2) |
It represents the contribution of a component to nitrate/nitrite nitrogen. It is used in calculating the NO3/NO2 value of material streams. |
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Solids Ratios |
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IsSolid? [Boolean] |
If TRUE, it indicates that this component is dissolved or suspended solid. This is the same property that indicates if a component is considered as contributing to Dry Matter contentEnable Dry Mass Options |
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Total Solids (TS) |
It represents the fraction of a component that is dissolved or suspended solid (it will usually be either 0 or 1). It is used in calculating the TS value of material streams. |
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Total Suspended Solids (TSS / TS) |
It represents the fraction of a solid component that is in suspension. It is used in calculating the TSS value of material streams. Naturally, 1.0 - TSS represents the dissolved fraction of the component. |
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Volatile Suspended Solids |
It represents the fraction of the suspended amount of a solid component that is volatile. It is measured as the organic fraction that oxidizes at 550oC and is driven off as gas. It is used in calculating the VSS value of material streams. |
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Degradable Volatile Suspended Solids (DVSS / VSS) |
It represents the fraction of the volatile suspended solid amount of a component that is biodegradable. It is used in calculating the DVSS value of material streams. |
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Volatile Dissolved Solids (VDS / TDS) |
It represents the fraction of the dissolved solid amount of a component that is volatile. It is used in calculating the VDS value of material streams. |
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Degradable Volatile Dissolved Solids (DVDS / VDS) |
It represents the fraction of the volatile dissolved solid amount of a component that is biodegradable. It is used in calculating the DVDS value of material streams. |
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Other |
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Log10 (Octanol/Water) |
The logarithm of the ratio of the concentrations of a component in octanol and water respectively. It indicates the hydrophobicity of a component and its tendency to associate with sludge. It is not used currently. |
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Total Organic Carbon (TOC) |
It represents the contribution of a component to organic carbon. It is used in calculating the TOC value of streams. |
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Total Phosphorous (TP) |
It represents the contribution of a component to total phosphorous. It is used in calculating the TP value of streams. |
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CaCO3 Ratio |
It represents the contribution of a component to total CaCO3. It is used in calculating the CaCO3 value of streams. |
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Material Basis |
Used in material consumption or output charts. |
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Selling Price |
Used in economic calculations. |
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Purchasing Price |
Used in economic calculations. |
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Waste Treatment / |
Used to estimate the waste treatment/disposal cost of a waste stream based on its composition; if you do not provide a direct cost for waste treatment/disposal of the entire stream on a per-kg-mixture-basis, a cost is estimated based on the contribution to the cost of each component present. |
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Supplier |
Records the name of the supplier (vendor) used to provide the material. |
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Is Hazardous? |
If TRUE, tags that component as hazardous. The presence of a hazardous component at a level higher than the hazardous threshold (see below) automatically tags the whole stream as hazardous. |
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Hazardous Threshold |
The concentration level above which the component renders a whole stream as hazardous. |
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SARA 313? |
If TRUE, the component will be included in a SARA-313 chemicals section of the environmental impact report (EIR). |
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33/50? |
If TRUE, the component is assumed to be in the 33/50 EPA program and as such it will be included in the 33/50 chemicals section of the environmental impact report (EIR). |
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Is Reported in |
If TRUE, indicates that the component must be tracked in all solid waste streams and as such it will be present in the solid waste section of the EIR report. |
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Is Reported in |
If TRUE, indicates that the component must be tracked in all aqueous waste streams and as such it will be present in the aqueous waste section of the EIR report. |
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Is Reported in |
If TRUE, indicates that the component must be tracked in all organic waste streams and as such it will be present in the organic waste section of the EIR report. |
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Is Reported in Emissions |
If TRUE, indicates that the component must be tracked in all emissions and as such it will be present in the emissions section of the EIR and EMS reports as well as the EPA / MACT report. |
If ‘Is Reported in Emissions?’ is TRUE, then the following more detailed pollutant categories may be specified:
● Component Pollutant Primary Category: One of: None (unregulated), VOC, Particulate, Acid Gas, ETG, CO, NOx, SO2, Base, or any of the user-defined categories.
If a component is designated anything other than 'None', it will be included in the tallying up of the corresponding primary pollutant category as shown in the emissions section of the EIR report as well as the Emissions report. Note that if the user has defined his/her own categories of pollutants (through the Emission Limits Dialog) then these categories will appear as well under the 'Other' group of categories.
● Components designated as VOCs
If a component is designated as a VOC then it must be further categorized. If it cannot be identified as belonging to any of the supplied 4 sub-categories (VCM, TVOS, EVOS or HAP-VOC), then it must be simply checked as 'other' VOC.
● Components designated as Particulates
If a component is designated as a particulate then it must be further categorized. If it cannot be identified as belonging to any of the supplied 8 sub-categories (Biological, Radionucleid, Asbestos, Dioxin, LOC, HAP, Cr+6, Metal) then it must be simply checked as 'Other'. Limits for all above subcategories are specified by the EPA.
● Components designated as Acid Gases
If a component is designated as an Acid Gas, then it must be further categorized as either HAP-Acid gas or non-HAP Acid Gas.
● Component designated as ETGs
If a component is designated as an ETG, then it must be further categorized as either HAP-ETG or non-HAP ETG.
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The aqueous group of component properties can only play a role in processes that focus on environmental impact (waster water treatment, air pollution control, etc.) they may be hidden if a user chooses to do so. This can be accomplished by visiting the document’s context menu and selecting Preferences } Miscellaneous... Un -checking the related option will not only hide the “Aqueous Property’ tab from the pure component.editing dialog, but will also hide the ‘Env. Props’ tab of all streams. |
There are detailed guidelines aimed at helping users to classify a material under one (or more) of the primary or secondary pollutant categories mentioned above (see Pollutant Categorization Guidelines). For each pollutant category, you can use the Emission Limits Dialog to specify allowable limits and SuperPro Designer will tally up the contributions from all emission streams of your process and will notify you of any violations.
Holds any documentation that may need to be conveyed to any engineers that may use this chemical. It may convey sources for the property values, precautionary measure that need to be taken when handling this chemical, etc.
For more on how to edit the properties of a registered component, see ‘To edit the properties of a registered pure component...’. To find out how to edit the properties of a component in the databank, see Viewing the Contents of the Pure Components Databank.
In SuperPro Designer, you may use as a source of your component properties the DIPPR pure component databank. The DIPPR pure component database is developed and maintained by the Brigham Young University, and in its relational database contains a compilation from the open literature the physical and thermodynamic properties of over 1600 pure components.
Each property prediction, according to DIPPR, can be made using one of possible 8 different equations (correlations) as shown in Temperature dependent physical properties for DIPPR component.. The type of relation used as well as its constants can be modified (overwritten) by the user, if needed. SuperPro Designer provides access to a limited version of the DIPPR database (in relational database format). This is simply to demonstrate the ability of the program to access the DIPPR formatted component data as a third component databank. If you own the full DIPPR database, please visit the Databases: Availability Password & Locations Dialog to make it available to SuperPro Designer.
For information on the DIPPR component property estimation models, see DIPPR Pure Component Properties Dialog: Physical (T-dependent) tab
Temperature dependent physical properties for DIPPR component.
There is a third choice for component properties. For users who own a copy of the PPDS pure component database, SuperPro Designer now allows them to introduce a component in a simulation with property values drawn directly from the PPDS component database. The PPDS component database is developed and maintained by a Scottish company (TÜV SÜD NEL) and it must be purchased separately. For users who own a copy of PPDS, they can introduce it to SuperPro Designer by visiting the Databanks Availability, Passwords and Location Dialog (Databanks } Availability, Passwords and Location....) For such components, the T-Dependent property tab appears as follows:
As it can be seen, PPDS supports a different set of empirical correlations. Users can accept (for a given property as selected at the top right) the correlation as provided by the database, or they can switch to another relationship and provide their own parameters.
It often becomes necessary to realign the component properties of materials as they exist in your process file with their records in the database where they originally resided. There may be several reasons for that. You may have experimented with different values for some of their properties but in the end, you realize that you were better off keeping the original values. Or, as you were developing your process simulation, some other members of your organization may have updated the database records for some of the components engaged in your simulation. Sometimes, you may want to move the date in the other direction: from your components as they now exist in your process file, back into their permanent records in the databank. Perhaps you experimented with slightly different values for some of their properties and as it turns out, they describe their behavior more accurately. Or, perhaps you imported their values from a someone else’s ‘SuperPro (User)’ database file that is no longer accessible to you but you wish to keep a permanent record in your own databank.
This synchronization between your own component objects and the database records can be done by using two dedicated interfaces for this purpose:
a) To update your component properties from the databank records, select Tasks } Pure Components } Update Properties From DB from the main menu of the application and work with the Update Pure Component Properties From the Databank interface.
b) To update the databank records based on the values of the component objects as they are currently in your process file, select Tasks } Pure Components } Update Properties to DB from the main menu of the application and work with the Update Pure Component Properties To the Databank interface.
