Preliminary assessment of a multifunctional potential energy function

Abstract

A potential energy function that is reducible to the Lennard–Jones, Morse, Buckingham and Linnett potential functions by prescribing 0 and 1 to its two type-parameters is herein centralized at 0.5 for both the type-parameters. Assessment on the potential's suitability is made herein by parameterization of its shape parameters for a sampling of noble gases, small molecules (including diatoms), Buckminsterfullerene, polymers and metals for both bonded and non-bonded interactions. Comparison between the parameterized potential with other sources exhibit good agreement. A preliminary map of shape parameter product versus the shape parameter ratio was plotted to observe the distribution of bonded and non-bonded interactions within the framework of the multi-functional potential. Due to the wide ranging applicability of this new potential function for quantifying covalent and metallic bonds as well as intermolecular interactions for small and large molecules, it is herein proposed that extensive parameterization to be performed for this potential function. The use of a single potential function across various types of bonding and molecular sizes will aid the development of multi-scale analysis due to the smooth transition of energy quantification from one scale to another.

Keywords:

• interatomic
• intermolecular
• multifunctional
• shape parameters
• type-parameters