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This keyword data block is used to define a new set of surfaces by mixing sets of previously defined surfaces. This keyword simply sums moles of surface sites and elements to define a new set of surfaces that can be used in subsequent simulations; it does not cause any speciation or reaction calculation.

Example data block
Line 0:  MIX_SURFACE 2 Mixing SURFACE 5, 6, and 7.
Line 1a:      5     1.1
Line 1b:      6     0.5
Line 1c:      7     0.3

Line 0: MIX_SURFACE [number] [description]

MIX_SURFACE is the keyword for the data block.

number--A positive number designates the new surface user number. Default is 1.

description--Optional comment that describes the mixture.

Line 1: surface number, mixing fraction

surface number--User number of a surface definition.

mixing fraction--Decimal number that is multiplied times the moles of each surface site and element in the specified surface definition; the mixture is the sum of moles of each surface site and element times its mixing fraction. Mixing fractions may be greater than 1.0.


In mixing, each surface site and element is multiplied by its mixing fraction, and a new set of surface is calculated by summing over all of the fractional surfaces definitions. In the Example data block, if the moles of Surf in surfaces 5, 6, and 7 were 0.1, 0.2, and 0.3, the moles of Surf in the mixture would be 0.1x1.1+0.2x0.5+0.3x0.3 = 0.3. MIX_SURFACE is followed only by COPY , DUMP , and DELETE in the sequence of operations of a simulation.

Related keywords


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