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Updated: Feb 3, 2026

Synthesis of Terpolymers at Mild Temperatures Using Dynamic Sulfur Bonds in PolyS-Divinylbenzene

Synthesis of Terpolymers at Mild Temperatures Using Dynamic Sulfur Bonds in PolyS-Divinylbenzene

Published on: May 20, 2019

Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur.

Doyl Dickel¹, Steven R Gwaltney², Sungkwang Mun¹

¹Center for Advanced Vehicular Systems , Mississippi State University , Starkville , Mississippi 39759 , United States.

The Journal of Physical Chemistry. A

|November 7, 2018

Summary

A new sulfur interatomic potential, MEAM-BO, was developed by adding bond order to the modified embedded-atom method and including dispersion forces. This validated potential accurately models various sulfur structures, aiding in atomistic simulations.

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Published on: May 8, 2015

Area of Science:

Computational materials science
Chemical physics
Condensed matter physics

Background:

Accurate interatomic potentials are crucial for atomistic simulations of materials.
Modeling sulfur's complex behavior requires potentials that capture its unique bonding characteristics and intermolecular forces.

Purpose of the Study:

To develop and validate a novel interatomic potential for sulfur.
To enhance the modified embedded-atom method (MEAM) with bond order (MEAM-BO) and dispersion forces for improved accuracy.

Main Methods:

Development of the MEAM-BO potential incorporating DFT-D3 dispersion forces.
Validation against experimental and theoretical data for S2 dimer, cyclic sulfur rings, and solid phases (α, β, γ-sulfur).
Testing on various high-symmetry theoretical sulfur structures.

Main Results:

The developed MEAM-BO potential accurately reproduces the energetics and structures of diverse sulfur forms.
Successful modeling of S2 dimer, cyclic sulfur allotropes, and common solid sulfur phases.
Demonstrated capability to simulate complex, high-symmetry sulfur configurations.

Conclusions:

The new MEAM-BO potential provides a reliable tool for atomistic simulations of elemental sulfur.
This potential facilitates advanced modeling of sulfur-containing organic compounds.
The updated MEAM-BO formalism offers a robust approach for materials simulation.