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An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method.

S Nouranian1, M A Tschopp, S R Gwaltney

  • 1Center for Advanced Vehicular Systems (CAVS), Mississippi State University, Mississippi State, MS 39762, USA.

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|February 26, 2014
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Summary
This summary is machine-generated.

A new modified embedded-atom method (MEAM) potential accurately models saturated hydrocarbons, showing promise for complex material simulations. This reactive potential allows bond breaking and formation, outperforming existing models for hydrocarbon systems.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Accurate interatomic potentials are crucial for atomistic simulations of materials.
  • Existing reactive potentials for hydrocarbons have limitations in accuracy and transferability.
  • The modified embedded-atom method (MEAM) has shown success in metallic systems but its application to molecular systems is less explored.

Purpose of the Study:

  • To develop and validate a modified embedded-atom method (MEAM) interatomic potential for saturated hydrocarbons.
  • To assess the performance of the MEAM potential against experimental data and other reactive potentials.
  • To demonstrate the potential of MEAM for simulating complex material phenomena involving hydrocarbons.

Main Methods:

  • Developed a MEAM interatomic potential for saturated hydrocarbons.
  • Parameterized the potential using a comprehensive database including experimental and first-principles data (bond distances, angles, atomization energies, dimer potential curves, PVT data).
  • Compared MEAM predictions with second-generation reactive empirical bond order (REBO) and reactive force field (ReaxFF) potentials for energetics and geometries.

Main Results:

  • The MEAM potential accurately reproduced experimental and first-principles data for alkanes, isomers, and diatomics.
  • MEAM performance in predicting atomization energies and geometries was comparable or superior to REBO and ReaxFF.
  • The potential reasonably predicted experimental pressure-volume-temperature (PVT) data for methane, ethane, propane, and butane systems.

Conclusions:

  • The developed MEAM potential offers a reliable and transferable option for atomistic simulations of saturated hydrocarbons and related polymers.
  • MEAM's reactive nature, allowing dynamic bond formation/breaking, is advantageous for studying complex interfaces and material failure.
  • The current parameterization is suitable for saturated hydrocarbons but not for unsaturated systems.