4.3. Bulk Data

A set of bulk data may consist of one or more condensed-phase species. The first line in a set of bulk data must start with the word BULK and may be followed by an optional slash-delimited name for the bulk phase. If a name is not supplied for bulk phase n, then the name BULKn is supplied. Bulk species are declared by a list of unique species symbols (names) on the same line or on additional lines. An optional slash-delimited density (in g/cm3) may follow a species name. If no density is supplied, the unphysical value of -1.0 is stored as a flag. The rules for bulk species symbols (names) are essentially the same as those for site species. Figure 4.3: Examples of Bulk Data shows sample bulk data. The rules for bulk data are summarized in Table 4.2: Summary of the Rules for Bulk Data .

For multiphase chemistry, the liquid phase is defined by including the keyword LIQUID in the bulk definition. An example is shown in Figure 4.4: Examples of Bulk Data for Liquid Phase . Unlike the solid phase, the density for liquid is obtained from the properties data in the LIQPROPERTIES block. The properties are described in Liquid Species in the Chemkin Theory Manual .

Table 4.2: Summary of the Rules for Bulk Data

Rule

Description

1

Bulk data must start with a line containing the word BULK, and may be followed by a slash-delimited name for the bulk phase (that is, BULK/ name /).

2

The BULK declaration and/or bulk name must be followed by one or more bulk species declarations. Declaring a bulk phase with no bulk species is an error.

3

Bulk and bulk species names are composed of up to sixteen upper- or lower-case character symbols. The names cannot begin with the +, =, #, or a number; an ionic species name may end with one or more + or - signs; an embedded plus sign must be enclosed in parentheses (+). Names cannot include a slash (/).

4

All species names should be unique; duplicate species names will be ignored and a warning issued. A species name may not duplicate a name of a gas-phase species, a surface species, or another bulk species.

5

All phase names must be unique. For example, a bulk phase name may not duplicate the name of any other phase (gas, surface site, or bulk phase).

6

Each bulk species that subsequently appears in a surface reaction must have been declared in this section.

7

A bulk species declaration may start anywhere on the line.

8

A bulk species name may be followed by an optional slash-delimited mass density (in g/cm3).

9

A bulk species declaration that begins on one line may not continue to the next line (that is, do not break species names into two lines).

10

There may be more than one set of BULK data.

11

All characters on a line following an exclamation mark are considered comments and are ignored.

12

BULK data are not required.


Figure 4.3: Examples of Bulk Data

BULK / GA_RICH /  GA2AS(1)/3.0/  GA3AS(1)/3.0/     END
                                                !an END statement is optional 
BULK / GA_RICH /
GA2AS(1)/3.0/
GA3AS(1)/3.0/
GA2AS(1)/2.0/               !THIS NAME IS A DUPLICATE AND WILL BE IGNORED
BULK AS(B)                               !BULK PHASE WITH NO NAME SUPPLIED
                            !ONLY ONE BULK SPECIES AND NO DENSITY SUPPLIED
END

Figure 4.4: Examples of Bulk Data for Liquid Phase

BULK /jetFuel/  LIQUID    !Keyword LIQUID specifies the phase. Bulk name here is jetFuel
  nc12h26(l)  c6h12-1(l)  nc6h14(l)   !species included in this liquid phase
END