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.

Cardiac Catheterization and Outcomes for Elderly Patients Hospitalized With Heart Failure.

Background: Heart failure affects over 6 million people in the United States (US) with limited evidence to support the use of cardiac catheterization. The benefit of its use remains mostly as expert opinion. This study intends to assess the benefits and risks of cardiac catheterization in elderly patients admitted for heart failure.

Co-Doping Effect of Mn and Eu on Luminescence in Strontiowhitlockite Phosphors.

A new series of Sr-based phosphates, SrMnEu(PO), were synthesized using the high-temperature solid-state method in air. It was found that these compounds have the same structure as strontiowhitlockite, which is a β-Ca(PO) (or β-TCP) structure. The concentration of Mn ions required to form a pure strontiowhitlockite phase was determined.

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-AlO, α-CrO, α-FeO, NiO, CaO, MgO, β-Ca(OH), β-Mg(OH), and β-Ni(OH). 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.