Predicting Reactivity and Passivation of Solid-State Battery Interfaces.

In this work, we build a computationally inexpensive, data-driven model that utilizes atomistic structure information to predict the reactivity of interfaces between any candidate solid-state electrolyte material and a Li metal anode. This model is trained on data from molecular dynamics (AIMD) simulations of the time evolution of the solid electrolyte-Li metal interfaces for 67 different materials. Predicting the reactivity of solid-state interfaces with techniques remains an elusive challenge in materials discovery and informatics, and previous work on predicting interfacial compatibility of solid-state Li-ion electrolytes and Li metal anodes has focused mainly on thermodynamic convex hull calculations.

Factors affecting infant feeding choices with a focus on barriers to exclusive breastfeeding in Western Jamaica: a qualitative study.

Background: Despite the many benefits of exclusive breastfeeding to infants and mothers, only 33% of Jamaican infants are exclusively breastfed up to the recommend six months. This study was conducted to identify factors affecting mothers' feeding choices focusing on barriers to exclusive breastfeeding of infants six weeks to less than six months old.

Methods: A qualitative study consisting of four focus group discussion sessions was conducted among 22 mothers attending postnatal clinics in western Jamaica from May to August 2016.

Reactive Vapor-Phase Inhibitors for Area-Selective Depositions at Tunable Critical Dimensions.

Area-selective depositions (ASD) take advantage of the chemical contrast between material surfaces in device fabrication, where a film can be selectively grown by chemical vapor deposition on metal versus a dielectric, for instance, and can provide a path to nontraditional device architectures as well as the potential to improve existing device fabrication schemes. While ASD can be accessed through a variety of methods, the incorporation of reactive moieties in inhibitors presents several advantages, such as increasing thermal stability and limiting precursor diffusion into the blocking layer. Alkyne-terminated small molecule inhibitors (SMIs)─propargyl, dipropargyl, and tripropargylamine─were evaluated as metal-selective inhibitors.

Role of Transition Metals in Pt Alloy Catalysts for the Oxygen Reduction Reaction.

In pursuit of higher activity and stability of electrocatalysts toward the oxygen reduction reaction, it has become standard practice to alloy platinum in various structural configurations. Transition metals have been extensively studied for their ability to tune catalyst functionality through strain, ligand, and ensemble effects. The origin of these effects and potential for synergistic application in practical materials have been the subject of many theoretical and experimental analyses in recent years.

Electrolyte Coatings for High Adhesion Interfaces in Solid-State Batteries from First Principles.

We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs consisting of combinations of two materials, eliminating the need to calculate all configurations of a prohibitively vast space of possible interface configurations. Cleavage energy calculations are used as an upper bound for electrolyte and coating energies and implemented in an adapted contact angle equation to derive the adhesion parameter.