Development of a ReaxFF Reactive Force Field for Pt/Cl Systems with Application to Platinum Metal Etching with Chlorine and Hydrogen Chloride Gases.

In this study, we present the development of a ReaxFF Pt/Cl/H reactive force field designed to elucidate the etching process by Cl for Pt surfaces. The ReaxFF force field parameters were optimized based on a quantum mechanical training set, which included adsorption energies of Cl and dissociation of HCl on Pt(100) and Pt(111) surfaces, energy/volume relations of PtCl crystals, and Cl diffusion on Pt(100) and Pt(111) surfaces. The predictive capability of the force field was further established through molecular dynamics simulations, which investigated the interactions of Cl and HCl molecules with the (100) and (111) surfaces of c-Pt crystalline solid slabs.

Hybrid Cathode Lithium Battery Discharge Simulation for Implantable Cardioverter Defibrillators Using a Coupled Electro-Thermal Dynamic Model.

This paper explores the effect of the load imposed by implantable cardioverter defibrillators (ICDs) on their lithium battery power sources longevity using a simulation approach that incorporates a coupled electro-thermal dynamic model. ICDs are one of the effective treatments available to significantly improve survival of patients with fatal arrhythmia (abnormal heart rhythm) disorders. Using a lithium battery power source, this life-saving device sends electrical shocks or pulses to regulate the heartbeat.

Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations.

Blending polyacrylonitrile (PAN) with plastic wastes and bio-based polymers provides a convenient and inexpensive method to realize cost-effective carbon fiber (CF) precursors. In this work, PAN-based blend precursors are investigated using ReaxFF reactive molecular dynamics simulations with respect to the formation of all-carbon rings, the evolutions of oxygen-containing and nitrogen-containing species, and the migration of carbon atoms to form turbostratic graphene. From these simulations, we identify that PAN/cellulose (CL) blend manifests the highest carbon yield and the most substantial all-carbon ring formation.