Table 1 The details of MOPLS model adopted in this study47.
TYPE | Parameter | C–C | C–H | H–H |
---|---|---|---|---|
MOPLS | \({\varepsilon \mathord{\left/ {\vphantom {\varepsilon {k_{B} }}} \right. \kern-\nulldelimiterspace} {k_{B} }}\left( {\text{K}} \right)\) | \(46.8\) | \(17.17\) | \(6.30\) |
\(\sigma \left( \text{\AA} \right)\) | \(3.45\) | \(3.06\) | \(2.67\) |