Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO)

Sungkwang Mun; Andrew L Bowman; Sasan Nouranian; Steven R Gwaltney; Michael I Baskes; Mark F Horstemeyer

doi:10.1021/acs.jpca.6b11343

Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO)

J Phys Chem A. 2017 Feb 23;121(7):1502-1524. doi: 10.1021/acs.jpca.6b11343. Epub 2017 Feb 13.

Authors

Sungkwang Mun¹, Andrew L Bowman¹, Sasan Nouranian², Steven R Gwaltney³, Michael I Baskes^{4

5

6

7}, Mark F Horstemeyer^{1

8}

Affiliations

¹ Center for Advanced Vehicular Systems (CAVS), Mississippi State University , Mississippi State, Mississippi 39762, United States.
² Department of Chemical Engineering, The University of Mississippi , University, Mississippi 38677, United States.
³ Department of Chemistry, Mississippi State University , Mississippi State, Mississippi 39762, United States.
⁴ Department of Aerospace Engineering, Mississippi State University , Mississippi State, Mississippi 39762, United States.
⁵ Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
⁶ Department of Mechanical and Aerospace Engineering, University of California, San Diego , La Jolla, California 92093, United States.
⁷ Department of Materials Science and Engineering, University of North Texas , Denton, Texas 76203, United States.
⁸ Department of Mechanical Engineering, Mississippi State University , Mississippi State, Mississippi 39762, United States.

PMID: 28121152
DOI: 10.1021/acs.jpca.6b11343

Abstract

In this paper, we develop a new modified embedded atom method (MEAM) potential that includes the bond order (MEAM-BO) to describe the energetics of unsaturated hydrocarbons (double and triple carbon bonds) and also develop improved parameters for saturated hydrocarbons from those of our previous work. Such quantities like bond lengths, bond angles, and atomization energies at 0 K, dimer molecule interactions, rotational barriers, and the pressure-volume-temperature relationships of dense systems of small molecules give a comparable or more accurate property relative to experimental and first-principles data than the classical reactive force fields REBO and ReaxFF. Our extension of the MEAM potential for unsaturated hydrocarbons (MEAM-BO) is a step toward developing more reliable and accurate polymer simulations with their associated structure-property relationships, such as reactive multicomponent (organic/metal) systems, polymer-metal interfaces, and nanocomposites. When the constants for the BO are zero, MEAM-BO reduces to the original MEAM potential. As such, this MEAM-BO potential describing the interaction of organic materials with metals within the same MEAM formalism is a significant advancement for computational materials science.