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

Area of Science:

• Computational Materials Science
• Physical Chemistry
• Polymer Science

Background:

• Classical reactive force fields like REBO and ReaxFF have limitations in accurately describing unsaturated hydrocarbons.
• Accurate simulation of organic materials, especially those with double and triple carbon bonds, is crucial for materials science.
• Existing methods struggle to model complex systems involving polymers, metals, and their interfaces.

Purpose of the Study:

• To develop a new modified embedded atom method (MEAM) potential, termed MEAM-BO, capable of describing the energetics of unsaturated hydrocarbons.
• To improve parameters for saturated hydrocarbons based on previous work.
• To provide a more accurate and reliable computational tool for simulating polymer systems and their structure-property relationships.

Main Methods:

• Developed a new MEAM potential incorporating bond order (MEAM-BO) to handle unsaturated hydrocarbons.
• Improved parameters for saturated hydrocarbons within the MEAM framework.
• Validated the MEAM-BO potential by comparing simulation results with experimental and first-principles data for various properties.

Main Results:

• The MEAM-BO potential accurately describes bond lengths, bond angles, and atomization energies at 0 K for hydrocarbons.
• It shows comparable or superior accuracy to REBO and ReaxFF for dimer molecule interactions and rotational barriers.
• The potential effectively models pressure-volume-temperature relationships for dense systems of small molecules.

Conclusions:

• The MEAM-BO potential offers a significant advancement for computational materials science, particularly for simulating organic materials and their interactions with metals.
• This development enables more reliable and accurate polymer simulations, including reactive multicomponent systems and polymer-metal interfaces.
• The MEAM-BO potential provides a unified formalism for describing organic materials within the MEAM framework, reducing to the original MEAM when bond order constants are zero.