Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators.

Plasmonic excitations decay within femtoseconds, leaving nonthermal (often referred to as "hot") charge carriers behind that can be injected into molecular structures to trigger chemical reactions that are otherwise out of reach─a process known as plasmonic catalysis. In this Letter, we demonstrate that strong coupling between resonator structures and plasmonic nanoparticles can be used to control the spectral overlap between the plasmonic excitation energy and the charge injection energy into nearby molecules. Our atomistic description couples real-time density-functional theory self-consistently to an electromagnetic resonator structure via the radiation-reaction potential.

Tailoring Hot-Carrier Distributions of Plasmonic Nanostructures through Surface Alloying.

Alloyed metal nanoparticles are a promising platform for plasmonically enabled hot-carrier generation, which can be used to drive photochemical reactions. Although the non-plasmonic component in these systems has been investigated for its potential to enhance catalytic activity, its capacity to affect the photochemical process favorably has been underexplored by comparison. Here, we study the impact of surface alloy species and concentration on hot-carrier generation in Ag nanoparticles.

Machine Learning for Polaritonic Chemistry: Accessing Chemical Kinetics.

Altering chemical reactivity and material structure in confined optical environments is on the rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive. This originates mostly from the fact that accurately predicting vibrational and reactive dynamics for soluted ensembles of realistic molecules is no small endeavor, and adding (collective) strong light-matter interaction does not simplify matters. Here, we establish a framework based on a combination of machine learning (ML) models, trained using density-functional theory calculations and molecular dynamics to accelerate such simulations.

Acidity Is an Excellent Marker of Infection in Hip and Knee Arthroplasty.

Background: The diagnosis of joint replacement infection is a difficult clinical challenge that often occurs when the implant cannot be salvaged. We hypothesize that the pH value of synovial fluid could be an important indicator of the inflammatory status of the joint. However, in the literature, there is a lack of data on the pH changes in hip and knee joint replacements and their relation to infection and implant failure.