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At least 163 records · Page 9

Altermagnetic behavior in OsO2: Parallels with RuO2

This dataset contains input and output files from DFT simulations used to reproduce the electronic and phonon band structures of bulk OsO₂ and RuO₂. The files include data from initial electronic structure and phonon calculations performed with Hubbard-U correction (i.e., Antiferromagnetic, AFM) and without Hubbard-U correction (i.e., Non-magnetic, NM). The electronic structure calculations are provided both with and without spin-orbit coupling (SOC). The computed electronic properties are compared with existing literature, while the calculated phonon density of states (PhDOS) is compared with experimental PhDOS.

36 MATERIALS SCIENCE

Device and Method for Parallel Measurement of Phosphoproteome and Proteome from Single Cells

We present the development of an immobilized metal affinity chromatography (IMAC) chip designed to enable nanoscale phosphopeptide enrichment within microfabricated nanowells. This novel platform leverages surface chemistry to immobilize high-density Nickel-Nitrilotriacetic Acid (Ni-NTA) molecules on nanowells, followed by applying Fe 3+ . The nanowell surface serves as a capture media to enrich phosphopeptides based on IMAC. The system's efficiency was validated using ß-casein as a model protein, demonstrating the chip’s capability to significantly enrich phosphopeptides. Future applications of this technology are anticipated to enable the detection of over 100 phosphopeptides from individual cells and more than 500 phosphopeptides from pools of 100 cells, offering exciting potential for single-cell phosphoproteomics. We will next apply an integrated proteomics workflow to perform multi-omics measurements, including single-cell isolation, protein digestion, and phosphopeptide enrichment, followed by LC-MS analysis of both the global proteome and phosphoproteome. Future research will explore the use of this technology to study phosphorylation dynamics in cancer cells, enhancing our understanding of cellular signaling and disease mechanisms.

59 BASIC BIOLOGICAL SCIENCES

Accelerating Neutrino Event Generation in MARLEY Using CUDA-Based RNG and GPU Parallelization

MARLEY is a simulation tool that helps scientists study how low-energy neutrinos interact with matter. To work properly, MARLEY uses random numbers thousands of times in each simulation. These random numbers are important for modeling things like how neutrinos collide with atoms and what particles they produce. Right now, MARLEY runs on a regular computer processor (CPU) and uses a built-in random number generator called the Mersenne Twister. This setup works, but it can be slow, especially when trying to simulate many events. This research focuses on making MARLEY run faster by moving the random number generation and some of the repetitive calculations from the CPU to a graphics processing unit (GPU), which can handle many tasks at the same time. We use CUDA (a tool for programming NVIDIA GPUs) and cuRAND (a GPU-based random number library) to test faster alternatives to the current random number system. We compare different GPU-based generators, like curand_mtgp32, xorwow, and philox, to see which ones are the quickest and still give reliable results. Early tests show that using the GPU can make MARLEY simulations much faster. This project not only helps improve current simulation performance but also moves closer to a full simulation chain where all stages can run on modern GPU hardware.

Dunkley, Kimieka [Florida A-M]

Exact signed distance fields using parallel Fast Sweeping Method

Signed distance fields are often used in multiphysics simulations to track material interfaces. We present a simple methodology based on the fast sweeping method to generate the exact signed distance from triangular meshes and linear paths on Cartesian grids. The methodology propagates the closest primitive to the boundary to the rest of the domain following the characteristics. A local upwind criterion is used to decide between the new and existing closest primitive at each grid point while capturing the correct sign of the global function. The methodology has optimal computational complexity and runs efficiently in distributed-memory architectures. We include 2D and 3D test cases along with a resolution study up to 0.512 trillion zones and 1,000 computer cores. The solution strategy can also be applied to other types of meshes or collections of primitives.

97 MATHEMATICS AND COMPUTING

Parallel-Processed Multi-junction Perovskite Solar Cells (Final Technical Report)

This report consolidates the findings from this Department of Energy supported project, which aimed to advance the manufacturing of high-efficiency perovskite photovoltaics. To facilitate the processing of tandem devices, and perovskite single-junction and multi-junction devices more generally, the project team developed a lamination process to integrate the subcells and cells, decoupling the processing from the restrictive requirements of serial manufacturing. The lamination approach enables independent and precise tailoring of interface properties for stability and performance.

14 SOLAR ENERGY

Studies of whistler propagation along a plasma density gradient that is parallel to the magnetic field

Low frequency plasma wave generation in space is important for both scientific and practical applications. One of the most promising techniques for doing this is to directly inject whistler waves into the space environment from an antenna onboard one or more satellites. This technique has been discussed for years, but there are still open questions about the best way to generate plasma waves. So far, most theoretical [Kondrat92], lab based [Pribyl2010, Stenzel2016] and space-based experiments [DSX] have focused on studying the generation of whistler waves from an electric dipole antenna. However, a dipole antenna is very inefficient because it puts a lot of energy in waves that are not effective for most applications. Theoretical [Kondrat92] and lab experimental [Stenzel2016] results indicate that a loop antenna is much more efficient at generating whistler waves than a dipole antenna. A satellite experiment will need to be developed to demonstrate that whistler waves can be generated from a loop antenna in the space environment. The challenge is that to efficiently transmit whistler modes in the natural plasma environment of space, the loop antenna will have to be very large. For example, at L=2 (one earth radius away from the surface of the earth) a loop antenna would need a radius on the order of ~200 m to radiate efficiently, as shown in fig. 1, left. The antenna size and complexity would require a prohibitively large and expensive satellite mission. Our proposed innovation is to exploit the fact that the characteristic wavelength of whistler waves decreases in more dense plasma, which reduces the size needed for an antenna to radiate efficiently. Fortunately, a technique already exists for enhancing the local plasma density in space, called a plasma contactor [Kovaleski2001]. A plasma contactor can be used to create a local environment where the plasma density is enhanced around the satellite, which in turn reduces the size of an antenna that is needed to radiate efficiently (Fig. 1, right).

42 ENGINEERING

Tuning Shinkarev’s Bicycle: Separating the Parallel Cycles of Photosystem II Using Empirical Wavelet Transform

The oxygen-evolving complex (OEC) of Photosystem II (PSII) catalyzes light-driven water oxidation, a process necessary to sustain Earth’s atmospheric oxygen. Oxygen yields measured during single-turnover flash sequences exhibit period-four oscillations, which form the basis of the Joliot–Kok (S-state) model. However, when the oscillations of other processes contribute to the measured oxygen yield, fitting methods can conflate these signals and distort estimates of inefficiencies and initial S-state populations. To address this, we applied the empirical wavelet transform (EWT) as a model-independent method to separate overlapping oscillators and capture damping dynamics that are not well represented in Fourier analysis. We tested this framework on polarographic flash-oxygen traces from both our Synechocystis sp. PCC 6803 thylakoid membrane preparations and archival datasets on Chlorella and isolated chloroplasts. EWT consistently resolves the expected period-four component alongside a distinct binary oscillation. Simulations suggest that fitting this isolated period-four signal recovers VZAD parameters more accurately than analysis of raw traces, yielding different estimates for S-state distributions and transition probabilities. Notably, this binary oscillation aligns closely with semiquinone dynamics predicted solely from period-four fit parameters. These findings indicate that EWT can effectively distinguish complex signals in oxygen evolution, offering a framework potentially applicable to other spectroscopic probes of the S-state cycle.

Ferrari, Nicholas [Louisiana State Univ., Baton Ro