Type Label Framework for Bonded Force Fields in LAMMPS.

New functionality is added to the LAMMPS molecular simulation package, which increases the versatility with which LAMMPS can interface with supporting software and manipulate information associated with bonded force fields. We introduce the "type label" framework that allows atom types and their higher-order interactions (bonds, angles, dihedrals, and impropers) to be represented in terms of the standard atom type strings of a bonded force field. Type labels increase the human readability of input files, enable bonded force fields to be supported by the OpenKIM repository, simplify the creation of reaction templates for the REACTER protocol, and increase compatibility with external visualization tools, such as VMD and OVITO. An introductory primer on the forms and use of bonded force fields is provided to motivate this new functionality and serve as an entry point for LAMMPS and OpenKIM users unfamiliar with bonded force fields. The type label framework has the potential to streamline modeling workflows that use LAMMPS by increasing the portability of software, files, and scripts for preprocessing, running, and postprocessing a molecular simulation.

Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale.

The simulation of metals, oxides, and hydroxides can accelerate the design of therapeutics, alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses. Here we introduce the INTERFACE force field (IFF) and surface models for α-Al2O3, α-Cr2O3, α-Fe2O3, NiO, CaO, MgO, ß-Ca(OH)2, ß-Mg(OH)2, and ß-Ni(OH)2. The force field parameters are nonbonded, including atomic charges for Coulomb interactions, Lennard-Jones (LJ) potentials for van der Waals interactions with 12-6 and 9-6 options, and harmonic bond stretching for hydroxide ions. The models outperform DFT calculations and earlier atomistic models (Pedone, ReaxFF, UFF, CLAYFF) up to 2 orders of magnitude in reliability, compatibility, and interpretability due to a quantitative representation of chemical bonding consistent with other compounds across the periodic table and curated experimental data for validation. The IFF models exhibit average deviations of 0.2% in lattice parameters, <10% in surface energies (to the extent known), and 6% in bulk moduli relative to experiments. The parameters and models can be used with existing parameters for solvents, inorganic compounds, organic compounds, biomolecules, and polymers in IFF, CHARMM, CVFF, AMBER, OPLS-AA, PCFF, and COMPASS, to simulate bulk oxides, hydroxides, electrolyte interfaces, and multiphase, biological, and organic hybrid materials at length scales from atoms to micrometers. The nonbonded character of the models also enables the analysis of mixed oxides, glasses, and certain chemical reactions, and well-performing nonbonded models for silica phases, SiO2, are introduced. Automated model building is available in the CHARMM-GUI Nanomaterial Modeler. We illustrate applications of the models to predict the structure of mixed oxides, and energy barriers of ion migration, as well as binding energies of water and organic molecules in outstanding agreement with experimental data and calculations at the CCSD(T) level. Examples of model building for hydrated, pH-sensitive oxide surfaces to simulate solid-electrolyte interfaces are discussed.

Electrically active screw dislocations in helical ZnO and Si nanowires and nanotubes.

While the presence of axial screw dislocations in helical nanowires and nanotubes is known to be due to the growth process, their effect on the electronic properties remains unexplored. Relying on objective molecular dynamics simulations coupled to density functional tight-binding models for ZnO and Si, and supporting density functional theory calculations, we predict significant screw-dislocation-induced band gap modifications in both materials. The effect originates in the highly distorted cores and should be present at radii larger than those considered in our simulations (maximum ∼2 nm) as well as in other materials. The observed band gap dependences on the size of the Burgers vector and wall thickness could motivate new strategies for growing, via the screw dislocation mechanism, stable nanostructures with desired band gaps.

Nanoscale bending of multilayered boron nitride and graphene ribbons: experiment and objective molecular dynamics calculations.

By combining experiments performed on nanoribbons in situ within a high-resolution TEM with objective molecular dynamics simulations, we reveal common mechanisms in the bending response of few-layer-thick hexagonal boron nitride and graphene nanoribbons. Both materials are observed forming localized kinks in the fully reversible bending experiments. Microscopic simulations and theoretical analysis indicate platelike bending behavior prior to kinking, in spite of the possibility of interlayer sliding, and give the critical curvature for the kinking onset. This behavior is distinct from the rippling and kinking of multi- and single-wall nanotubes under bending. Our findings have implications for future study of nanoscale layered materials, including nanomechanical device design.