Influence of Parameters of a Reactive Interatomic Potential on the Properties of Saturated Hydrocarbons

Abstract

An interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a semi empirical many-body potential based on density functional theory, was parameterized to the bond distances, bond angles, and atomization energies at 0 K of a series of alkane structures from methane to n-octane. In this work, the parameters of the MEAM potential were explored through a design of experiments and Latin hypercube sampling approach to better understand how individual MEAM parameters affected several properties of molecules (energy, bond distances, bond angles, and dihedral angles) and the relationship/correlation between various molecules in terms of these properties. The methodology can be easily extended to other potential formulations and can be useful for construction of tests and training sets for interatomic potential development.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2017
Accession Number
AD1026964

Entities

People

  • Mark Horstemeyer
  • Mark Tschopp
  • Mike I Baskes
  • Sasan Nouranian
  • Steve R Gwaltney

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Alkanes
  • Chemical Reactions
  • Chemistry
  • Crystal Structure
  • Cyclic Hydrocarbons
  • Density Functional Theory
  • Dihedral Angle
  • Electron Density
  • Elements
  • Experimental Design
  • Factorial Design
  • Hydrocarbons
  • Mathematical Models
  • Military Research
  • Molecular Dynamics
  • Molecules
  • Simulations

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry