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MCCCS Towhee (Belashchenko 2013)

 

 

Overview
    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.
  • 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).
Belashchenko 2013 in Towhee
    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.
Coulombic interactions
    There are no coulombic interactions for this potential.
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Send comments to: Marcus G. Martin
Last updated: July 27, 2013