(360ay) Parameterization of C, Si, and Ge in the Common Harmonic Form for Molecular Dynamics Simulations
AIChE Annual Meeting
2022
2022 Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum
Tuesday, November 15, 2022 - 3:30pm to 5:00pm
In this work, we parameterized C, Si, and Ge using a common harmonic energy expression by representing the tetrahedral localized bonding with ancillary, low-mass, virtual electrons. The innovation lies in the representation of covalent-type bonds through a combination of virtual electrons and Lennard-Jones parameters. The models show some promise to describe these structures consistently. Assembling the atomic units into cubic crystals, we calculate density, melting point, constant pressure heat capacity, surface energy, and bulk modulus within 5% of experimental values. Our models accurately reproduce the bulk and surface properties of group-14 elemental crystals while retaining compatibility with existing organic and biological forcefields, allowing molecular dynamics simulations of inorganic/organic systems, mixed phases, and alloys.
References:
(1) Heinz, H., Lin, T.-J., Kishore Mishra, R., & Emami, F. S. (2013). Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field. Langmuir, 29(6), 1754â1765. https://doi.org/10.1021/la3038846