title: Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO).
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.
authors.affiliation: Center for Advanced Vehicular Systems (CAVS), Mississippi State University , Mississippi State, Mississippi 39762, United States.
authors.forename: Sungkwang
authors.identifier: http://orcid.org/0000-0002-3347-2587
authors.initials: S
authors.lastname: Mun
authors.affiliation: Center for Advanced Vehicular Systems (CAVS), Mississippi State University , Mississippi State, Mississippi 39762, United States.
authors.forename: Andrew L
authors.initials: AL
authors.lastname: Bowman
authors.affiliation: Department of Chemical Engineering, The University of Mississippi , University, Mississippi 38677, United States.
authors.forename: Sasan
authors.identifier: http://orcid.org/0000-0002-8319-2786
authors.initials: S
authors.lastname: Nouranian
authors.affiliation: Department of Chemistry, Mississippi State University , Mississippi State, Mississippi 39762, United States.
authors.forename: Steven R
authors.identifier: http://orcid.org/0000-0003-3833-5087
authors.initials: SR
authors.lastname: Gwaltney
authors.affiliation: Department of Aerospace Engineering, Mississippi State University , Mississippi State, Mississippi 39762, United States.|Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.|Department of Mechanical and Aerospace Engineering, University of California, San Diego , La Jolla, California 92093, United States.|Department of Materials Science and Engineering, University of North Texas , Denton, Texas 76203, United States.
authors.forename: Michael I
authors.initials: MI
authors.lastname: Baskes
authors.affiliation: Center for Advanced Vehicular Systems (CAVS), Mississippi State University , Mississippi State, Mississippi 39762, United States.|Department of Mechanical Engineering, Mississippi State University , Mississippi State, Mississippi 39762, United States.
authors.forename: Mark F
authors.initials: MF
authors.lastname: Horstemeyer