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Research Highlights

Characterizations of tripeptides complexed with Zinc and Cadmium dications IRMPD

Research by Samantha K. Walker1, Brandon C. Stevenson1, Roland M. Jones III1, Giel Berden2, Jos Oomens2, and P. B. Armentrout1

1Department of Chemistry, University of Utah; 2Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Nijmegen, The Netherlands

Samantha K. Walker, Brandon C. Stevenson, Roland M. Jones III, Giel Berden, Jos Oomens, and P. B. Armentrout used ab initio quantum chemical calculations to identify several low-energy isomers and compare with experimentally obtained spectra. The group found that zinc plays a key role in the structure and function of proteins. Additionally, they found that metalated amino acids can be studied in the gas phase to remove solvent–solute interactions.

Utah Snow Ensemble

Research from the group of Jim Steenburgh

University of Utah Department of Atmospheric Sciences

The Utah Snow Ensemble is an 82-member ensemble for predicting snow over the contiguous western United States based on the ECMWF ensemble (ENS) and the US National Centers for Environmental Prediction Global Ensemble Forecast System (GEFS).

Potential Air Quality Side-Effects of Emitting H2O2 to Enhance Methane Oxidation as a Climate Solution

Research by Alfred W. Mayhew and Jessica D. Haskins

Methane is a greenhouse gas with a global warming potential 81.2 times higher than carbon dioxide. The intentional emission of hydrogen peroxide into the atmosphere has been proposed as a solution to accelerate the oxidation of methane to carbon dioxide, thereby reducing surface warming. Our work uses a global chemical transport model (GEOS-Chem) to investigate the potential air-quality side-effects of this proposed technology. Our results show that proposed emission rates have a minimal impact on pollutant formation, but that increasing the emission rates to a level needed to remove substantial amounts of atmospheric methane can lead to increases in harmful air pollutants.

Forecasting regional-scale smoke

Research by Derek Mallia and Kai Wilmot

University of Utah Department of Atmospheric Sciences

Derek Mallia and Kai Wilmot at the University of Utah’s Department of Atmospheric Sciences are improving the next generation of wildfire smoke forecasts. This work builds upon existing forecast models by adding a wildfire activity parameterization that can forecast future smoke emissions based on changes in local meteorology.

Developing tools to better predict how climate-driven wildfires will impact air quality

Research led by Derek Mallia

A University of Utah Wilkes Center for Climate Science and Policy-funded project led by Derek Mallia investigates how larger wildfires in the future will increase the frequency of wildfire-initiated thunderstorms, i.e., Cumulonimbus (PyroCb).

Molecular dynamics simulations of the shape memory and negative Poisson's effect of liquid crystal elastomers

Research by Nanang Mahardika and Haoran Wang

Utah State University Department of Mechanical and Aerospace Engineering

Nematic liquid crystal elastomers (LCEs) are known for their ability to change shape in response to external stimuli, such as heat and light, making them ideal for applications in soft robotics. In this study, we develop an all-atom molecular dynamics simulation framework that models the polymerization and crosslinking processes of LCEs.

Kinetic Energy Dependence and Potential Energy Surface of the Spin-forbidden Reaction Sm+ (8F) + N2O (1Σ+) → SmO+ (6Δ) + N2 (1Σg+)

Research by David H. Loertscher, Brandon C. Stevenson, and Peter B. Armentrout

Chemical reactions that require a change in electron spin have slow reaction rates and reduced efficiency. The gas-phase oxidation reaction between samarium ions (Sm+) and nitrous oxide (N2O), which is relevant to atmospheric modification to improve satellite communications, is a spin-forbidden reaction with curious behavior. Guided-Ion beam tandem mass spectrometry experiments show that the reaction rate and efficiency increase significantly as energy is added to the reactants. This dramatic change occurs only when a threshold energy (0.54 ±0.05 eV) is reached. To investigate the origins of this behavior, Loertscher, Stevenson, and Armentrout used the CHPC's resources to calculate potential energy surfaces as maps for the reaction.

Quantum Computing for Dispersion Bands of Phononic Crystals

Research by Yunya Liu, Sharat Paul, and Pai Wang

University of Utah Department of Mechanical Engineering

Investigating the vibro-elastic dispersion relations of architected materials presents a significant challenge due to the complex interplay between the material's microstructure, inherent physical properties, and wave propagation characteristics. Liu, Paul, and Wang present dispersion band predictions for architected materials using the Dual-Adapt framework, which integrates adaptive ansatz and adaptive penalty with the Variational Quantum Deflation (VQD) method. The group's algorithm (Dual-Adapt-VQD) significantly improves the accuracy of predictions for multiple high-lying excited states, marking a pivotal step in equipping the meta-materials research community for the forthcoming quantum computing era.

Uncovering Radio Signals from Distant Cosmic Explosions with CHPC

Research by Tanmoy Laskar, Department of Physics and Astronomy, University of Utah

The MeerKAT observatory in South Africa is a cutting-edge radio telescope that combines 64 individual dishes into a single, highly sensitive instrument. Radio interferometry, as employed by MeerKAT, presents significant computational challenges, as the data volume scales with the square of the number of antennas. Analyzing such vast datasets requires advanced techniques, including automatic data editing using statistical methods, calibration (solving eigenvalue problems and performing matrix inversions), and image reconstruction (Fourier transformation and image-domain deconvolution); Dr. Tanmoy Laskar of the Department of Physics and Astronomy uses Center for High Performance Computing resources for such computations.

Changes in brain activity elicited with low-intensity focused ultrasound

Research by Vincent Koppelmans, Tom Riis, Rana Jawish, Eric Garland, Taylor Webb, Jan Kubanek, and Brian Mickey

Koppelmans, Riis, Jawish, Garland, Webb, Kubanek, and Mickey demonstrated changes in brain activity elicited with low-intensity focused ultrasound.

Characterizing exposure to multiple air pollutants with a self-organizing map

Research by Brenna C. Kelly1,2,3, Simon C. Brewer2, and Michelle P. Debbink1,3

1University of Utah Department of Population Health Sciences; 2University of Utah School of Environment, Society, and Sustainability; 3University of Utah Department of Obstetrics and Gynecology

To better understand associations between multiple air pollutants and pregnancy complications, we trained a high-resolution neural network with weekly 1 km2 air quality estimates from a four-year period.

Molecular Level Study of Epitope Mimicry Leading to Onset of Type 1 Diabetes

Research by Ryan Gardner1, Joshua Wilkins2, Sejal Mistry3, Ram Gouripeddi3,4, and Julio C. Facelli3,4

1Weber State University, 2North Carolina A&T, 3University of Utah Department of Biomedical Informatics, 4Utah Clinical and Translational Science Institute

Ryan Gardner, Joshua Wilkins, Sejal Mistry, Ram Gouripeddi, and Julio C. Facelli studied 35 potential molecular mimics that exhibited sequence homology. The team calculated their structures, electrostatic properties, and hydrophobicity to gain a better understanding of their characteristics and relation to the onset of Type 1 Diabetes.

Utah Clinical and Translational Science Institute Partnership with the CHPC

Biomedical Informatics Core (BMIC)

The BMIC provides comprehensive clinical and translational research informatics support to researchers through a variety of means, including research, education, consultation, and service delivery. A major goal of the BMIC is to advance innovation in clinical and translational research informatics and advance the science of performing research across the translational research spectrum.

Brain white matter connection strength positively associated with movement speed during Archimedes spiral tracing task

Research by Sarah Cote1, Marit Ruitenberg2, Jos van der Geest3, Kevin Duff4, and Vincent Koppelmans5

1Yeshiva University, New York, NY, US; 2Leiden University, the Netherlands; 3Erasmus University Medical Center, Rotterdam, the Netherlands; 4Oregon Health and Science University, Portland, OR, US; 5University of Utah, Salt Lake City, UT, US

Cote, Ruitenberg, van der Geest, Duff, and Koppelmans mapped brain white matter connections, finding that connection strength is positively associated with movement speed during an Archimedes spiral tracing task.

Separation and purification of metals using selective transport by extracting surfactants across liquid–liquid interfaces

Research from the group of Aurora Clark

The group of Professor Aurora Clark in the Department of Chemistry at the University of Utah studies the separation and purification of metals using selective transport by extracting surfactants across liquid–liquid interfaces. A video from the group presents a short snippet of the extraction of water via the formation of a protrusion facilitated by the surfactant tributyl phosphate using classical molecular dynamics simulations.

Fluid and Thermal Simulations with Slotted Cylinders

Research by Sultan Alshareef, Todd Harman, and Tim Ameel

University of Utah Department of Mechanical Engineering

Sultan Alshareef, Todd Harman, and Tim Ameel studied the characteristics of flow and heat transfer near slotted cylinders. The group used the notchpeak and ash clusters at the CHPC for numerical simulations. Alshareef was granted a patent related to this work.

Last Updated: 4/10/25