8.10. Non-Bond Mie Potential¶
8.10.1. Functional Form¶
The non-bond Mie potential has the functional form:
\(E=C\epsilon \left[ {{\left( \frac{{{\sigma }_{ij}}}{{{R}_{ij}}} \right)}^{{{\gamma }_{rep}}}}-{{\left( \frac{{{\sigma }_{ij}}}{{{R}_{ij}}} \right)}^{{{\gamma }_{att}}}} \right]\)
The force-field parameters for this potential and units are given by:
Equation Symbol | Parameter Definition | Units |
\(\epsilon\) | Potential well depth for atom [i] | energy/mol |
\(\sigma\) | Interatomic cut-off distance for atom [i] | length |
\({\gamma }_{rep}\) | Exponent of repulsive term | N/A |
\({\gamma }_{att}\) | Exponent of attractive term | N/A |
8.10.2. XML Schema¶
The XML schema for the non-bond Mie potential has the following representation (design mode representation using Liquid XML Studio):
The relationship between the equation symbols and XML schema notations are given by:
Parameter Definition | Equation Symbol | Schema Notation |
Atom type of atom [i] | (implicit) | AT1 |
Atom type of atom [j] | (implicit) | AT2 |
Potential well depth for atom [i] | \(\epsilon\) | epsilon |
Interatomic cut-off distance for atom [i] | \(\sigma\) | sigma |
Exponent of repulsive term | \({\gamma }_{rep}\) | m_rep |
Exponent of attractive term | \({\gamma }_{att}\) | n_att |
The general attributes (describing the entire data set) are given by:
General Attributes | Cardinality | Value/Definition |
style | Fixed | Mie |
formula | Fixed | C*epsilon*[(sigma/R)^m_rep-(sigma/R)^n_att] |
a_ij-units | Required | Enumerations specified in schema |
r_c-units | Required | Enumerations specified in schema |
The specific attributes (attached to each set of parameters) are given by:
Specific Attributes | Cardinality | Value/Definition |
comment | Optional | Comment attached to parameter set |
version | Optional | Version number of parameter set |
reference | Optional | Reference attached to parameter set |
Note that an XML document will be rejected from being entered into the WebFF database if a required attribute is left unspecified.