Events in physical chemistry.

Putting a New Spin on Intermediate Detection and Automated Analysis to Accelerate Electrochemical Discovery

Abstract: Elucidating and controlling the interfacial reactivity of oxygenated intermediates is key to a broad scope of electrochemical studies of catalysts, sensors, and energy storage media. I will present a modern approach to understanding the electrochemical interface using techniques based on small electrodes, new spectroscopic methods, and the use of automated electrochemistry to characterize intermediates such as reactive oxygen species (ROS) and to explore the converstion of oxygenated organics.

How does interfacial tension affect droplet nucleation and melting point depression in nanoparticles?

Interfacial tension controls many important nanoparticle physicochemical properties. As the particle diameter decreases the vapor pressure over a curved particle increases and the melting point decreases. This, in turn, influences phase transitions (nucleation of new particles, deliquescence and efflorescence, ice nucleation, and cloud droplet nucleation), the degree to which particles take up water at elevated relative humidity, and the tendency of particles to evaporate. Current theories are based on Gibbs’ thermodynamics, which yield the Kelvin equation and Gibbs-Thomson equation.

Inviting “Time" to Non-equilibrium Thermodynamics: Universal Laws and Design Principles

Traditional chemical theories often fall short when describing living systems, which operate far from equilibrium. This talk introduces two novel frameworks that incorporate time-dependent processes into non-equilibrium thermodynamics, aiming to bridge the gap between inert and living matter. (1) We reveal how certain catalytic reaction networks can perform counter-intuitive tasks under dynamically changing environments, such as inverting a spontaneous reaction, which is impossible in steady states.

Protein Design with Statistical Mechanics

Many molecular design tasks within computational protein design and computer-aided drug design can be reduced to free energy optimization problems. Alchemical free energy methods provide high accuracy free energy predictions from molecular dynamics simulations due to their rigorous basis in statistical mechanics. Consequently, alchemical methods have been widely adopted by the pharmaceutical industry, but are relatively unexplored for protein design.

Stable Isotope Materials and Chemistry at Oak Ridge National Laboratory

Abstract: Chemistry, for many researchers, ends with distinguishing element from element. Stable isotopes, physically separated from one another as further divisions of the elements, extends the range of research possibilities. After the isotope separation process, these enriched isotopes are further purified chemically then stored in their most stable chemical form.

Chirality Magic from Magic-Sized Clusters

Abstract: Magic-sized clusters (MSC) are identical CdS inorganic cores that maintain a closed-shell stability, inhibiting conventional growth processes. Because MSCs are smaller than nanoparticles, they can mimic molecular-level processes, and because of their small size and high organic-ligand/core ratio, MSCs have “softer” inter-particle interactions, with access to a richer phase diagram beyond the classical close packed structures seen with larger particles.

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