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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

MCG+07-20-052: Interacting Dwarf Pair in a Group Environment

We present an observational study of the interacting pair of dwarf galaxies, MCG+07-20-052, in the vicinity of Milky Way mass spiral galaxy NGC 2998. MCG+07-20-052 is located at a sky-projected distance of 105 kpc from NGC 2998 and the two have a relative line-of-sight velocity of 60 km s{sup −1}. We observed tidal tail-like extensions on both members (D1 and D2) of the interacting pair MCG+07-20-052. The interacting dwarf galaxies, D1 and D2, have B-band absolute magnitudes of −17.17 and −17.14 mag, respectively, and D2 is significantly bluer than D1. We obtained H i 21 cm line data of the NGC 2998 system using the Giant Metrewave Radio Telescope to get a more detailed view of the neutral hydrogen (H i) emission in the interacting dwarf galaxies and in the galaxy members of the NGC 2998 group. Evidence of a merger between the dwarf galaxies in the MCG+07-20-052 is also present in the H i kinematics and morphology where we find that H i is mostly concentrated around D2, which also shows a higher level of star-forming activity and a bluer g–r color index compared to D1. In addition, we detect extended tenuous H i emission around another member galaxy, NGC 3006, located close to the MCG+07-20-052 pair at a sky-projected distance of 41 kpc. We compare here our results from the MCG+07-20-052 pair NGC 2998 system with other known Large Magellanic Cloud/Small Magellanic Cloud/Milky Way-type systems and discuss the possible origin of the dwarf–dwarf interaction.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Chandra Discovery of a Candidate Hyperluminous X-Ray Source in MCG+11-11-032

We present a multiwavelength analysis of MCG+11-11-032, a nearby active galactic nucleus (AGN), with a unique classification as being both a binary and a dual AGN candidate. With new Chandra observations, we aim to resolve any dual AGN system via imaging data and search for signs of a binary AGN via analysis of the X-ray spectrum. Analyzing the Chandra spectrum, we find no evidence of the previously suggested double-peaked Fe Kα lines; the spectrum is instead best fit by an absorbed power law with a single Fe Kα line, as well as an additional line centered at ≈7.5 keV. The Chandra observation reveals faint, soft, and extended X-ray emission, possibly linked to low-level nuclear outflows. Further analysis shows evidence for a compact hard source—MCG+11-11-032 X2—located 3.″3 from the primary AGN. Modeling MCG+11-11-032 X2 as a compact source, we find that it is relatively luminous (L2–10 keV=1.5−0.5+0.9×1041erg s$^{−1}$), and the location is coincident with a compact and off-nuclear source resolved in Hubble Space Telescope infrared (F105W) and optical (F621M, F547M) bands. Pairing our X-ray results with a 144 MHz radio detection at the host galaxy location, we observe X-ray and radio properties similar to those of ESO 243-49 HLX-1, suggesting that MCG+11-11-032 X2 may be a hyperluminous X-ray source. This detection with Chandra highlights the importance of a high-resolution X-ray imager as well as how previous binary AGN candidates detected with large-aperture instruments can benefit from high-resolution follow-up. Future spatially resolved optical spectra, and deeper X-ray observations, can better constrain the origin of MCG+11-11-032 X2.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Multiple Carrier Generation at an Exceptionally Low Energy Threshold

Multiple carrier generation (MCG), a process wherein two or more carriers are generated from a single high-energy absorbed photon, holds immense promise for quantum sensing, metrology, low-threshold lasers, and photovoltaics. Despite its potential, MCG has faced obstacles such as low efficiency and a high threshold photon energy at least twice the band gap (2?Eg) of the semiconductor, limiting its application only to a class of materials with low Eg. Here, we present a new approach that overcomes this limitation by leveraging carrier-donor scattering to excite secondary electrons from donor states strategically positioned below the conduction band. Our method relies on strong Coulomb interaction, reduced dielectric screening, slow hot carrier cooling, and strictly follows the energy conservation rules. We experimentally demonstrated this idea in a model system of monolayer (1L) MoS2 by exploiting electron-donating chalcogen vacancy states. We observed an exceptionally low MCG threshold of ~1.12?Eg for the first time in 1L MoS2. Remarkably, the quantum yield can be further increased to >3 by increasing the photon energy to 1.65?Eg, representing a substantial advancement over existing methods. Our findings extend the horizon of MCG into next-generation high-performance optoelectronic devices with an on-demand operating spectral range spanning from infrared to ultraviolet.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2024

CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer Generation

Molecular conformer generation (MCG) is an important task in cheminformatics and drug discovery. The ability to efficiently generate low-energy 3D structures can avoid expensive quantum mechanical simulations, leading to accelerated virtual screenings and enhanced structural exploration. Several generative models have been developed for MCG, but many struggle to consistently produce high-quality conformers for meaningful downstream applications. To address these issues, we introduce CoarsenConf, which coarse-grains molecular graphs based on torsional angles and integrates them into an SE(3)-equivariant hierarchical variational autoencoder. Through equivariant coarse-graining, we aggregate the fine-grained atomic coordinates of subgraphs connected via rotatable bonds, creating a variable-length coarse-grained latent representation. Our model uses a novel aggregated attention mechanism to restore fine-grained coordinates from the coarse-grained latent representation, enabling efficient generation of accurate conformers. Furthermore, we evaluate the chemical and biochemical quality of our generated conformers on multiple downstream applications, including property prediction and large-scale oracle-based protein docking. Overall, CoarsenConf generates more accurate conformer ensembles compared to prior generative models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC

The ability of the HIV-1 accessory proteins Nef and Vpu to decrease CD4 levels contributes to the protection of infected cells from antibody-dependent cellular cytotoxicity (ADCC) by preventing the exposure of Env vulnerable epitopes. Small-molecule CD4 mimetics (CD4mc) based on the indane and piperidine scaffolds such as (+)-BNM-III-170 and (S)-MCG-IV-210 sensitize HIV-1-infected cells to ADCC by exposing CD4-induced (CD4i) epitopes recognized by non-neutralizing antibodies that are abundantly present in plasma from people living with HIV. Here, we characterize a new family of CD4mc, (S)-MCG-IV-210 derivatives, based on the piperidine scaffold which engages the gp120 within the Phe43 cavity by targeting the highly conserved Asp 368 Env residue. We utilized structure-based approaches and developed a series of piperidine analogs with improved activity to inhibit the infection of difficult-to-neutralize tier-2 viruses and sensitize infected cells to ADCC mediated by HIV+ plasma. Moreover, the new analogs formed an H-bond with the α-carboxylic acid group of Asp 368 , opening a new avenue to enlarge the breadth of this family of anti-Env small molecules. Overall, the new structural and biological attributes of these molecules make them good candidates for strategies aimed at the elimination of HIV-1-infected cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Probing Molecular Assembly of Small Organic Molecules during Meniscus-Guided Coating Using Experimental and Molecular Dynamics Approaches

Evaporation-based thin-film coating processes are ubiquitous in fields such as organic electronics, dye coatings, and the pharmaceutical industry. Based on experimental observations of enhanced thin-film alignment during meniscus-guided coating (MGC), a molecular dynamics simulation was developed to describe the thin-film formation that occurs due to the interplay between evaporation and fluid dynamics. The process of solvent evaporation from solution is first examined, which leads to the formation of a solid thin film after evaporation is complete. Next, an MGC process was simulated by introducing a flow profile coupled with the evaporative system. In this work, we gain insights into how molecules respond and reorient in the presence of a flow profile. These results indicate that both the evaporation and the flow profile have an impact on orienting small molecules in a thin film during the MCG process. Combining experimental techniques with simulations helps enhance the understanding of the forces that are significant in directing molecular aggregation during coating processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The History of Monte Carlo and MCNP at Los Alamos [Slides]

The Monte Carlo method for radiation particle transport has its origins at LANL dating back to the 1940’s. The creators of these methods were Drs. Stanislaw Ulam, John von Neumann, Robert Richtmyer, and Nicholas Metropolis. Monte Carlo methods for particle transport have been driving computational developments since the beginning of modern computers; this continues today. In the 1950’s and 1960’s, these new methods were organized into a series of special-purpose Monte Carlo codes, including MCS, MCN, MCP, and MCG. These codes were able to transport neutrons and photons for specialized LANL applications. In 1977, these separate codes were combined to create the LANL Monte Carlo N-Particle (MCNP) radiation particle transport code. In 1983, MCNP3 was released for public distribution to the Radiation Safety Information Computational Center (RSICC). MCNP6.3 will be released late in 2021. Each year, LANL has ~100 MCNP new users and RSICC ~1250 new licenses distributed. This talk will review the Los Alamos history of the development of the modern Monte Carlo method and MCNP.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

The BAT AGN Spectroscopic Survey. XVIII. Searching for Supermassive Black Hole Binaries in X-Rays

Theory predicts that a supermassive black hole binary (SMBHB) could be observed as a luminous active galactic nucleus (AGN) that periodically varies on the order of its orbital timescale. In X-rays, periodic variations could be caused by mechanisms including relativistic Doppler boosting and shocks. In this paper we present the first systematic search for periodic AGNs using 941 hard X-ray light curves (14–195 keV) from the first 105 months of the Swift Burst Alert Telescope (BAT) survey (2004–2013). We do not find evidence for periodic AGNs in Swift-BAT, including the previously reported SMBHB candidate MCG+11–11–032. We find that the null detection is consistent with the combination of the upper-limit binary population in AGNs in our adopted model, their expected periodic variability amplitudes, and the BAT survey characteristics. We have also investigated the detectability of SMBHBs against normal AGN X-ray variability in the context of the extended ROentgen Survey with an Imaging Telescope Array (eROSITA) survey. Under our assumptions of a binary population and the periodic signals they produce, which have long periods of hundreds of days, up to 13% true periodic binaries can be robustly distinguished from normal variable AGNs with the ideal uniform sampling. However, we demonstrate that realistic eROSITA sampling is likely to be insensitive to long-period binaries because longer observing gaps reduce their detectability. In contrast, large observing gaps do not diminish the prospect of detecting binaries of short, few-day periods, as 19% can be successfully recovered, the vast majority of which can be identified by the first half of the survey.

79 ASTRONOMY AND ASTROPHYSICS↗