|About this Abstract
||2020 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||MEAM-BO: extension of MEAM to include bond order for polymer
||Sungkwang Mun, Ric Carino, Andrew Bowman, Steven Gwaltney, Sasan Nouranian, Mark Horstemeyer, Michael Baskes
|On-Site Speaker (Planned)
In this study, we extended Modified Embedded Atom Method (MEAM) force field to include the bond order to describe unsaturation in hydrocarbon system for more reliable and accurate polymer simulations with their associated structure-property relationships, such as reactive multicomponent (organic/metal) systems, polymer-metal interfaces, and nanocomposites. New bond order parameters and updated original MEAM parameters for hydrocarbons give comparable or more accurate properties relative to experimental and first-principles data than the classical reactive force fields REBO and ReaxFF. Such quantities include 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. The new formalism is called Modified Embedded Atom Method with Bond Order (MEAM-BO). MEAM-BO is compatible with the original MEAM being able to utilize the literature parameters. Finally, the code has been implemented in LAMMPS, widely used parallel molecular dynamics software.
||Planned: Supplemental Proceedings volume