User Guide to DATAPROP

5. DATAPROP

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DATAPROP is the HGSYSTEM database program which generates physical properties for chemical species for use by other HGSYSTEM programs.

DATAPROP also generates a results file giving several properties of the chemical species, some as a function of temperature. However, its main purpose is to generate link files for all other HGSYSTEM modules, except the HF-specific ones which use dedicated data. These link files contain the pollutant physical data, specified via the GASDATA input block, and used by the two-phase multi-compound thermodynamics subprograms in the HGSYSTEM models. This data is passed to the other programs through the SPECIES keyword as shown in the link file examples

A list of the default compounds available in DATAPROP is given at the end of this chapter.
For compounds not in DATAPROP the user can extend the database or specify the physical properties directly using the SPECIES keyword. Compounds added in this way can be saved as template partial input files in the STINPUT directory. A maximum of ten compounds can be specified per DATAPROP run.

In version 3.0 new compounds could only be added by editing the DATAPROP program code and recompiling. In version 3.1 the chemical database was made external to the program and resides in the HGSYSTEM directory as the file DATAPROP.AZH. Adding compounds to DATAPROP is straightforward but may take some effort to effect. Enhanced databases should not be distributed without regard to copyright or other issues affecting ownership of the data.

Guidance for use
DATAPROP should always be used when assessing dispersion of two-phase and/or multi-compound mixtures (the only exception being users who choose to make individual template files).
For problems that involve gas phase dispersion only then the reduced form of the GASDATA datablock can be used and the properties therein specified directly.
DATAPROP allows the compound DRY_AIR to be specified but will split this into the components NITROGEN and OXYGEN. The properties of these will be written to the link and results files. The user should avoid specifying mixtures of DRY_AIR and NITROGEN or DRY_AIR and OXYGEN because this will lead to duplicate entries in the output files and may generate errors at run time.

DATAPROP INPUT FILE PARAMETERS

A description of all the input parameters that can occur in a DATAPROP input file is given below. The DATAPROP input file has the required filename 'casename.DPI' where 'casename' is the name chosen for problem.

The TITLE keyword does not occur in a parameter block.

It is followed by the title of the current problem
The title must comprise less than 50 alphanumeric characters.
The title is optional. There is no default but file templates bear a value.

The POLLUTANT block contains the name and molar percentage of every compound present in the total pollutant mixture.

SPECIES
This keyword should be specified for every compound in the pollutant mixture (including water). There must be at least one (1) SPECIES keyword and there can be at most ten (10).
The SPECIES keyword must be followed by a set of 2 parameters (1 and 2) , separated by a comma
- Compound name - at most 12 characters and a member of the compound list
- Mol percentage of this compound in the reservoir mixture (%).

The sum of the mol percentages must equal to 100%. DATAPROP will check to see whether this condition is met and will terminate with an error if it is not.

The OUTPUT block specifies a temperature range. This is only used in printing the temperature dependent properties of each compound in the DATAPROP report file.

The MINTEMP keyword is followed by a single value, the lower temperature (°C) of the desired range. This value must lie between -273 and 800 (°C). The keyword is optional and has a default value of is -273 (°C)
The MAXTEMP keyword is followed by a single value, the higher temperature (°C) of the desired range. This value must lie between -273 and 800 (°C). The keyword is optional and has a default value of is 300 (°C)
The DIFTEMP keyword specifies the interval at which the temperature dependent data is generated (°C). It is optional and the default value is 20(°C).

Example input file - Properties of Chlorine

* ============== DATAPROP standard input file (HF) ================== * * NOTE: For each pollutant species, a SPECIES keyword (POLLUTANT data block) * specifies the name of the species and the % mole fraction. The sum * of all mole fractions must be 100%. All compounds are at pollutant * temperature. Mole fraction water should be less than 20%. TITLE CHLORINE EXAMPLE POLLUTANT * ---------> DATA BLOCK: POLLUTANT DATA (see NOTE) SPECIES = CHLORINE, 100 * % name of species, mole fraction OUTPUT * --------> DATA BLOCK: OUTPUT CONTROL * MINTEMP = -30 * C minimum output temperature MAXTEMP = 30. * C maximum output temperature DIFTEMP = 10. * C output step for temperature

Example Results File - Properties of Chlorine

DPMAIN DATAPROP PROGRAM ( VERSION 2.5 ) DATE 11/05/97 REPORT FILE example .DPR TIME 16:22 -------------------------------------------------------------------------------------------------------------------------------- <<<< CHLORINE EXAMPLE >>>> -------------------------------------------------------------------------------------------------------------------------------- ================================================================================================================================ DATAPROP INPUT DATA ================================================================================================================================ ----------------------------------------------------------------------> POLLUTANT data block: pollutant data Pollutant composition: 1. CHLORINE 100.00 % mole fraction ----------------------------------------------------------------------> OUTPUT data block: output control Minimum output temperature MINTEMP = -30.000 Celsius Maximum output temperature MAXTEMP = 30.000 Celsius Output step for temperature DIFTEMP = 10.000 Celsius ================================================================================================================================ DATAPROP OUTPUT DATA ================================================================================================================================ Dry air in pollutant: .00000 % mole fraction Water in pollutant: .00000 % mole fraction Dry-pollutant properties (at 20C): - specific heat of vapour 33.737 J/mole/K - molecular weight 70.906 kg/kmole - natural heat-convection group HEATGR 15.686 J*m**(2/3)/s**(1/3)/K**(5/3)/kmole -------------------------------------------------------------------------------------------------------------------------------- Constant properties of pollutant compounds -------------------------------------------------------------------------------------------------------------------------------- compound critical critical critical molecular boiling lower upper temperature pressure volume weight point flam.limit flam.limit (C) (atm) (m**3/kmol) (g/mol) (C) (%mol fr.) (%mol fr.) CHLORINE 143.8 76.90 .1240 70.91 -34.05 .0000 .0000 -------------------------------------------------------------------------------------------------------------------------------- Temperature-dependent properties of CHLORINE -------------------------------------------------------------------------------------------------------------------------------- temperature spec.heat density therm.diff. kin.viscos. heat spec.heat heat of liq.dens.at saturated of vapour of vapour of vapour of vapour group of liquid vaporisat. satur.pres. vapour pr. (C) (J/mol/K) (kg/m**3) (m**2/s) (m**2/s) (...) (J/mol/K) (J/mol) (kg/m**3) (atm) -30.00 32.756 3.5538 4.26219E-06 3.07512E-06 15.200 65.611 20332. 1552.0 1.1885 -20.00 32.965 3.4134 4.62718E-06 3.33677E-06 15.307 65.269 19925. 1525.9 1.7804 -10.00 33.167 3.2837 5.00559E-06 3.60812E-06 15.409 64.894 19497. 1499.1 2.5794 .0000 33.364 3.1635 5.39728E-06 3.88910E-06 15.506 64.487 19046. 1471.6 3.6294 10.00 33.554 3.0518 5.80216E-06 4.17959E-06 15.598 64.048 18570. 1443.3 4.9775 20.00 33.737 2.9477 6.22011E-06 4.47951E-06 15.686 63.576 18066. 1414.1 6.6733 30.00 33.915 2.8504 6.65107E-06 4.78877E-06 15.769 63.072 17530. 1383.9 8.7684

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COMPOUNDS AVAILABLE IN DATAPROP

Nr.	DATAPROP name	Chemical name
0	DRY_AIR	Dry air (79 vol% nitrogen, 21 vol% oxygen)
1	WATER	Water (H₂O)
2	CHLORINE	Chlorine (Cl₂)
3	CO2	Carbon dioxide (CO₂)
4	AMMONIA	Ammonia (NH₃)
5	NITROGEN	Nitrogen (N₂)
6	OXYGEN	Oxygen (O₂)
7	SO2	Sulphur dioxide (SO₂)
8	METHANE	Methane (CH₄)
9	ETHANE	Ethane (C₂H6)
10	PROPANE	Propane (C₃H8)
11	N-BUTANE	N-butane (C₄H10)
12	ISO-BUTANE	Iso-butane, 2-methylpropane (C₄H10)
13	N-PENTANE	N-pentane (C₅H12)
14	ISO-PENTANE	Iso-pentane, 2-methylbutane (C₅H12)
15	N-HEXANE	N-hexane (C₆H14)
16	N-HEPTANE	N-heptane (C₇H16)
17	N-OCTANE	N-octane (C₈H18)
18	ISO-OCTANE	Iso-octane, 2,2,4-trimethylpentane (C₈H18)
19	N-NONANE	N-nonane (C₉H20)
20	N-DECANE	N-decane (C₁₀H22)
21	ETHENE	Ethene (C₂H4)
22	PROPENE	Propene (C₃H6)
23	BENZENE	Benzene (C₆H6)
24	HF	Hydrogen fluoride (HF), full thermodynamics
25	HFIDEALGAS	Hydrogen fluoride (HF) as inert, ideal gas
26	CO	Carbon monoxide (CO)
27	HYDROGEN	Hydrogen (H₂)
28	H2S	Hydrogen sulfide (H₂S)
29	FREON-11	Freon-11, Trichlorofluoromethane (CCl₃F)
30	FREON-12	Freon-12, Dichlorodifluoromethane (CCl₂F2)