This section covers the Belashchenko 2013 mercury parameters as they are implemented into the
towhee_ff_Belash2013 file in the ForceFields directory. The Towhee atom type for this force field
is listed, along with a short description of its meaning. This force field was intended for liquid
simulation of mercury, uses the 'Embedded Atom Method' potential,
and is not easily combined with other potentials due to the explicit mixing rules used with that potential.
Any discrepencies (especially typos) from the published values
are the sole responsibility of Marcus G. Martin, and I welcome feedback on how this implementation compares
with other programs.
References for Belash2013
Typos and comments for Belash2013
There are some typographical errors in the Belashchenko 2013 paper. Here I document places where my implementation does not agree with what is written in the Belashchenko 2013 paper.
Belashchenko 2013 in Towhee
Equation (7) of Belashchenko 2013 states the range for this portion of the Embedding function as
ρ1 ≤ ρ ≤ ρ6. That range is certainly incorrect as ρ6 < ρ1 as stated in the text of that paper, and also
from looking at the specific values of those parameters in that paper. The implementation in Towhee assumes the author meant a range of ρ1 ≤ ρ ≤ ρ8.
There is a typographical error in the parameters listed in Table 1 of Belashchenko 2013. Starting with version 7.0.6 Towhee uses the correct
value of a4,5 = -0.11066271548233 * 101 instead of the listed value of a4,5 = -0.11066271548233 * 100 (personal communication with D. Belashchenko).
The official force field name for these parameters is 'Belash2013'. Here I list the
atom name for use in the towhee_input file, along with a brief description (although
the meaning of the atom name should be obvious).
Please note that the capitalization and spacing pattern is important
and must be followed exactly as listed here.
- 'Hg' : mercury. Uses a 9.01 Å cutoff for the embedding density. The tabulated pair potential has a minimum of 2.400 Å and a maximum of 8.350 Å.
There are no coulombic interactions for this potential.
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