Safety Regulation in Professional Football: Empirical Evidence of Intended and Unintended Consequences

In response to increasing public awareness and negative long-term health effects of concussions, the National Football League implemented the “Crown-of-the-Helmet Rule” (CHR). The CHR imposes penalties on players who initiate contact using the top of the helmet. This paper examines the intended effect of this policy and its potential for unintended consequences. We find evidence supporting the intended effect of the policy- a reduction in weekly concussion reports among defensive players by as much as 32% (34% for all head and neck injuries), but also evidence of an increase in weekly lower extremity injury reports for offensive players by as much as 34%

A challenge to the Delta G~0 interpretation of hydrogen evolution

Platinum is a nearly perfect catalyst for the hydrogen evolution reaction, and its high activity has conventionally been explained by its close-to-thermoneutral hydrogen binding energy (G~0). However, many candidate non-precious metal catalysts bind hydrogen with similar strengths, but exhibit orders-of-magnitude lower activity for this reaction. In this study, we employ electronic structure methods that allow fully potential-dependent reaction barriers to be calculated, in order to develop a complete working picture of hydrogen evolution on platinum. Through the resulting ab initio microkinetic models, we assess the mechanistic origins of Pt's high activity. Surprisingly, we find that the G~0 hydrogen atoms are kinetically inert, and that the kinetically active hydrogen atoms have G's much weaker, similar to that of gold. These on-top hydrogens have particularly low barriers, which we compare to those of gold, explaining the high reaction rates, and the exponential variations in coverages can uniquely explain Pt's strong kinetic response to the applied potential. This explains the unique reactivity of Pt that is missed by conventional Sabatier analyses, and suggests true design criteria for non-precious alternatives

Heterogeneity in susceptibility dictates the order of epidemiological models

The fundamental models of epidemiology describe the progression of an infectious disease through a population using compartmentalized differential equations, but do not incorporate population-level heterogeneity in infection susceptibility. We show that variation strongly influences the rate of infection, while the infection process simultaneously sculpts the susceptibility distribution. These joint dynamics influence the force of infection and are, in turn, influenced by the shape of the initial variability. Intriguingly, we find that certain susceptibility distributions (the exponential and the gamma) are unchanged through the course of the outbreak, and lead naturally to power-law behavior in the force of infection; other distributions often tend towards these "eigen-distributions" through the process of contagion. The power-law behavior fundamentally alters predictions of the long-term infection rate, and suggests that first-order epidemic models that are parameterized in the exponential-like phase may systematically and significantly over-estimate the final severity of the outbreak

Addressing uncertainty in atomistic machine learning

Machine-learning regression can precisely emulate the potential energy and forces of more expensive electronic-structure calculations, but to make useful predictions an assessment must be made of the prediction's credibility.</p

Scaled and Dynamic Optimizations of Nudged Elastic Bands

We present a modified nudged elastic band routine that can reduce the number of force calls by more than 50% for bands with non-uniform convergence. The method, which we call "dyNEB", dynamically and selectively optimizes states based on the perpendicular forces and parallel spring forces acting on that region of the band. The convergence criteria are scaled to focus on the region of interest, i.e., the saddle point, while maintaining continuity of the band and avoiding truncation. We show that this method works well for solid state reaction barriers---non-electrochemical in general and electrochemical in particular---and that the number of force calls can be significantly reduced without loss of resolution at the saddle point