Fundamental Mechanisms in Sustainable Materials from Global Environment to Climate Change

Climate change and global air pollution are the world’s two most serious issues. Negative carbon and polluted air capture are critical strategies for addressing rising CO2 and air pollution levels. State-of-the-art materials design at the atomic level is in high demand, and their fundamental mechanism must be revealed using cutting-edge microscopic and spectroscopic methodologies. As a result, the utilization of sustainable materials (e.g.

Synthesis and Structure-Property Characterization of Lignin-Derived Thermoplastic Poly(ether ester)s

Semi-aromatic polyesters derived from petroleum are an important class of polymers that encompass a wide variety of thermal and mechanical properties. Unfortunately, replacing the aromatic component with cost-competitive bioderived monomers is an ongoing challenge. In this presentation, we describe the synthesis of nine different polyesters made from AB monomers that can be derived from lignin, and include full characterization of their thermal, mechanical, and rheological properties.

Recent Approaches to 2D and 3D Materials for Second Harmonic Generation

The second harmonic generation (SHG) is a nonlinear coherent second-order scattering process that causes frequency doubling of incident light. It is widely used in laser technology, spectroscopy, microscopy, wireless communication technology and fiber-optic communication systems. The main requirement for the SHG process is the noncentrosymmetry of the material, since the second-order susceptibility coefficient, which is responsible for the second harmonic generation, is zero in all centrosymmetric structures.

Convergent Ab Initio Analysis of the Multi-Channel HOBr + H Reaction

High-level potential energy surfaces for three reactions of hypobromous acid with atomic hydrogen were computed at the CCSDTQ/CBS//CCSDT(Q)/complete basis set level of theory. Focal point analysis was utilized to extrapolate energies and gradients for energetics and optimizations, respectively. The H attack at Br and subsequent Br–O cleavage were found to proceed barrierlessly. The slightly submerged transition state lies −0.2 kcal mol−1 lower in energy than the reactants and produces OH and HBr.
Type of Event:

Formation and Dissociation of Hydrocarbons Under Interstellar Conditions

Hydrocarbons of all shapes and sizes are found throughout the various stages of star- and planet formation. Recently, using radio astronomical observations, a variety of cyclic- and even polycyclic hydrocarbons have been detected in the very cold (10 K) Taurus molecular cloud. These detections challenge our understanding of the chemical formation mechanisms under these low-temperature and low-density conditions.

Type of Event:

Plasma-Assisted Catalysis for Ammonia Synthesis

Ammonia (NH3) is important in the production of many products including fertilizers, plastics, resins, synthetic fabrics, and explosives. At the industrial scale, NH3 is produced using the Haber–Bosch (H–B) process, which is typically carried out at high temperatures and pressures. This process produces over 300 million metric tons of carbon dioxide each year, and consumes 1-2% of the world’s energy supply.

Type of Event:

Advancements in Laser-Induced Breakdown Spectroscopy (LIBS) to Improve Online Elemental Analysis of Aerosols

Aerosols can have significant impact on the environment and health based on their chemical composition. It’s imperative to understand the chemical composition at the single particle level as it has influence on ice nucleation potential, cloud condensing nuclei potential and radiative forcing.1 Laser-induced breakdown spectroscopy (LIBS) is an emerging technique for online analysis of single particle aerosol composition.

Type of Event:

Exploring and Engineering Iron Enzymes

From respiration to nitrogen fixation, iron-containing enzymes catalyze some of the most critical biological processes. These enzymes exploit their complex protein architecture to manipulate the chemical properties of their iron center and execute a diverse array of biochemical reactions. The Bhagi-Damodaran lab is dedicated to elucidating the structural and mechanistic foundations of iron enzyme function and developing small-molecule discovery and computational protein engineering strategies to optimize their biological capabilities.

Type of Event: