Tags: Physical Seminar


Optical Properties of Biomass Burning Aerosols from the G-WISE Campaign

Wildland fires contribute significantly to the total carbonaceous aerosol mass concentration in the troposphere. These aerosols, formed from the combustion of biomass fuels, exhibit strong absorption and scattering of visible light, which impacts the radiative forcing in the troposphere. The Georgia Wildland-fire Simulation Experiment (G-WISE), conducted in Athens, GA during October-November 2022, was designed to develop a scientific basis for…


Controversy on Venus: The Existence of Phosphine

In 2020, Greaves et al. concluded from two independent data sources that phosphine is present in the cloud decks of Venus. Their study focused on the fundamental first rotational transition (J = 1-0) of PH3 and their detection of phosphine is solely based on this single transition. Given the importance of phosphine as a possible biosignature and our current understanding of the chemistry of Venus, multiple studies…


Applications of Material Science in Support of Nuclear Forensics and Non-Proliferation

With globalization and the spreading availability of technologies, nuclear proliferation challenges continue to grow and evolve. Savannah River National Laboratory (SRNL) works to counter proliferation by providing scientific and technological solutions, as well as expert advice to combat emerging threats. Working with the National Nuclear Security Administration (NNSA) and other government agencies, SRNL’s Global Security Directorate provides…


Strategies for the Reduction of Detailed Chemical Kinetics Mechanisms

Detailed chemical kinetics mechanisms describing low-temperature combustion often include thousands of species and reactions due to the abundance of intermediates and their complex potential energy surfaces. While these mechanisms are necessary for accurately predicting species concentrations and global combustion metrics, they are often too large for practical engine simulations that require computational fluid dynamics. As such, strategies…


Photodissociation Spectroscopy of Carbon Cluster Cations


Quantum Computers for Quantum Chemistry: Making the Best of a Limited Technology

Development of error correcting quantum computers for practical computations still lies out of reach. However, many algorithms have been designed for use with near-term quantum computers, commonly referred to as Noisy Intermediate-Scale Quantum (NISQ) devices. On such devices, there is a conflict between increasing computational power while maintaining a short quantum circuit depth. More circuits are needed to simulate more complex systems, but…


Energetics and Kinetics of Various Cyano Radical Hydrogen Abstractions

The cyano radical (CN) is an abundant, open-shell molecule found in a variety of environments, including the atmosphere, the interstellar medium and combustion processes. In these environments, it often reacts with small, closed-shell molecules via hydrogen abstraction. Both carbon and nitrogen atoms of the cyano radical are reactive sites, however the carbon is more reactive with reaction barrier heights generally between 2-15 kcal/mol lower…


Four Isomers of In2H2: a Careful Comparison Between Theory and Experiment

Four constitutional isomers of diindium dihydride have been studied utilising rigorous quantum mechanical methods. Geometries were optimised with the CCSD(T) method using the aug-cc-pwCVTZ basis set and a small-core pseudopotential for the indium atoms. Relative energetics were determined at the CCSD(T)/CBS level of theory, and the higher order δT(Q) contributions are also computed. The monobridged and vinylidene-like isomers lie 10.8 and 13.6 …


The Many-Body Expansion in Chemistry

The Many-Body Expansion (MBE) of the energy of a chemical system is a powerful tool that encodes physical descriptors of cooperative effects in chemical systems. Depending on the definition of what a “body” is, the expansion can be applied to a wide variety of chemical ensembles. When applied to hydrogen bonded systems, such as water and aqueous ionic clusters including ions in the Hofmeister series, it has direct implications in the development…


HENDI Spectroscopy of the Butyl Radicals

Butyl radicals (n-, s-, i-, and tert-butyl) are formed from the pyrolysis of nitrite or azo- precursors. The radicals are doped into a beam of liquid helium droplets and probed with infrared action spectroscopy from 2700−3125 cm-1, allowing for a low temperature measurement of the CH stretching region. The presence of anharmonic resonance polyads in the 2800 − 3000 cm-1 region complicates its interpretation. To facilitate spectral assignment,…
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