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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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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

On the swelling of rolled up vortex surfaces and the breakdown of the vortex core for slender wings

Simplified models of the vortex distribution over cylindrical surfaces are developed. The effect of a change of vortex strength was analyzed quantitatively by menas of potential theory. The considerable bulging of the cylindrical vortex sheet as a consequence of the change of the vortex strength is discussed. The coiling-up of the vortices rotation in opposite directions over the cylindrical surface renders the condition for instability and the subsequent large spreading of the vortex core. These processes occur without a positive pressure gradient being necessary in the field of flow surrounding the coiled up vortex sheet.

Das, A.↗
DOE OSTI2020

A Metal-on-Metal Growth Approach to Metal–Metal Oxide Core–Shell Nanostructures with Plasmonic Properties

Hybrid core–shell nanoparticles integrate the material properties from individual components; however, the synthesis of core–shell nanoparticles with dissimilar materials remains challenging. Herein, we applied a metal-on-metal thin film growth approach to control the conformal deposition of non-precious metal shells on the Cu-based metal cores to form core–shell structures of metal–metal oxide hybrids (M–M'O x , where M = AuCu 3 or Cu, M' = Fe, Mn, and Ni). The deposition kinetics were controlled by a temperature-regulated thermal decomposition of zerovalent transition metal complexes. It is predicted that the conformal deposition can be promoted by keeping the initial deposition temperature close to the thermal decomposition temperature of the zerovalent precursors. The mechanisms of strain reduction and interdiffusion facilitate conformal deposition over island growth in the synthesis with slow reaction kinetics. This study provides insightful guidance to metal-on-metal growth in solution at the nanoscale and thus the seed-mediated approach to hybrid core–shell structures. The optical properties of these metal–metal oxide hybrids were investigated experimentally and interpreted by theoretical simulations. Despite damping effects, the plasmonic properties of these Cu-based core-metal oxide shell structures may have the potential to enable plasmon-enhanced applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1996

Tethered Satellite System (TSS-1R)-Post Flight (STS-75) Engineering Performance Report

The first mission of the Tethered Satellite deployer was flown onboard Atlantis in 1992 during the Space Transportation System (STS) flight STS-46. Due to a mechanical interference with the level wind mechanism the satellite was only Deployed to 256 m rather than the planned 20,000 m. Other problems were also experienced during the STS-46 flight and several modifications were made to the Deployer and Satellite. STS-75 was a reflight of the Tethered Satellite System 1 (TSS-1) designated as Tethered Satellite System 1 Reflight (TSS-1 R) onboard Columbia. As on STS-46, the TSS payload consisted of the Deployer, the Satellite, 3 cargo bay mounted experiments: Shuttle Electrodynamic Tether System (SETS), Shuttle Potential and Return Electron Experiment (SPREE), Deployer Core Equipment (DCORE) 4 Satellite mounted experiments: Research on Electrodynamics Tether Effects (RETE), Research on Orbital Plasma Electrodynamics (ROPE), Satellite Core Instruments (SCORE), Tether Magnetic Field Experiment (TEMAG) and an aft flight deck camera: Tether Optical Phenomena Experiment (TOP). Following successful pre-launch, launch and pre-deployment orbital operations, the Deployer deployed the Tethered Satellite to 19,695 m at which point the tether broke within the Satellite Deployment Boom (SDB). The planned length for On-Station I (OST1) was 20,700 m The Satellite flew away from the Orbiter with the tether attached. The satellite was "safed" and placed in a limited power mode via the RF link. The Satellite was contacted periodically during overflights of ground stations. Cargo bay science activities continued for the period of time allocated to TSS-1 R operations.

Lavoie, Anthony R.↗
DOE OSTI2020

Relativistic configuration-interaction and many-body-perturbation-theory calculations of U i hyperfine constants

Neutral uranium (U i) is a very difficult atom for theoretical calculations due to a large number (six) of valence electrons, strong valence-valence and valence-core correlations, high density of states, and relativistic effects. Configuration-interaction many-body perturbation theory (CI-MBPT) can efficiently treat valence-core correlations and relativistic effects, but because the formalism was developed for a Dirac-Hartree-Fock (DHF) starting potential that does not contain valence electrons, quite large CI space is needed to compensate for the + 6 charge of such a potential. Much more efficient is the relativistic configuration-interaction (RCI) approach, which uses a relatively accurate starting DHF potential that includes some valence electrons to make the valence-electron Hamiltonian diagonally dominated for some states. Here we report calculations of U i hyperfine constants of several low-energy states using the RCI method with the starting potential that includes four f valence electrons. With this starting potential, it is possible to use the single-configuration approximation or small basis sets to obtain quite accurate results for hyperfine-structure constants. In fact, by scaling the nuclear magnetic moment, the agreement for five levels was within 5% and a new magnetic moment can be recommended, 0.43(2). When two states are mixed, it is difficult to predict the exact mixing fractions, so in this case we proposed a method in which the mixing fraction is found by optimization of one parameter in the MBPT correction to obtain correct g factors. The resulting hyperfine constants are significantly improved. Finally, the CI-MBPT approach was also tested, with some success for low-energy states, with the limited basis set. The methods investigated here can be further developed to include more extensive data sets to improve accuracy and can be applied to other atoms and for calculations of other properties, for example, relevant to fundamental symmetry tests.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Review of Tools for Modeling Core Radial Expansion in Liquid Metal-Cooled Fast Reactors

Core radial expansion in liquid-metal cooled fast reactor systems is a well-known phenomenon that produces strong reactivity feedback effects. It is crucial from a safety standpoint to design a reactor with the proper core restraint system to guide expansion of the fuel assemblies into a formation that produces negative reactivity feedback in accident conditions. However, the modeling of core radial expansion and its associated reactivity feedback is extremely challenging. Liquid metal-cooled fast reactor designers (both industry and commercial) have pointed to improved modeling of core radial expansion as a key modeling challenge for these types of reactors. The Department of Energy Nuclear Energy Advanced Modeling and Simulation (DOE-NEAMS) program has an important role to play in helping to develop a robust, predictive tool for this phenomenon. A literature review has been performed to identify current simulation capabilities applicable to the prediction of core radial expansion in liquid metal-cooled fast reactors and the resultant reactivity feedback effects. An overview as well as a detailed description of the multi-physics phenomena underlying core radial expansion is given in the first two chapters. The objective of this report is to identify existing software that has been or could be applied to the core radial expansion problem, and then to identify possible paths to develop a robust, coupled Multiphysics tool for advanced analysis, in which all three physics (radiation transport, structural mechanics, thermal fluids) are taken into account considering feedback effects from each physics to the other. Several computer codes and workflows have been developed in the United States and abroad to perform individual aspects of radial expansion calculations or to perform loosely coupled analysis. No code system currently exists which tightly and robustly couples the neutronics, thermal hydraulics, and thermal mechanical physics with enough detail to fully resolve the complex core radial expansion reactivity feedback effects. The future availability of such a code system is of vital importance to fully understanding the reactivity feedback effects that occur due to radial expansion, and consequently to optimizing the design of the core restraint system. A potential code development path forward using MOOSE-based tools is suggested in order to leverage the natural tight coupling and robustness of MOOSE-based applications. Additionally, potential gaps for modeling and common assumptions are listed which require further investigation to ensure accuracy for prediction of deformations.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1988

Microdeformation in Vredefort rocks; evidence for shock metamorphism

Planar microdeformations in quartz from basement or collar rocks of the Vredefort Dome have been cited for years as the main microtextural evidence for shock metamorphism in this structure. In addition, Schreyer describes feldspar recrystallization in rocks from the center of the Dome as the result of transformation of diaplectic glass, and Lilly reported the sighting of mosaicism in quartz. These textural observations are widely believed to indicate either an impact or an internally produced shock origin for the Vredefort Dome. Two types of (mostly sub) planar microdeformations are displayed in quartz grains from Vredefort rocks: (1) fluid inclusion trails, and (2) straight optical discontinuities that sometimes resemble lamellae. Both types occur as single features or as single or multiple sets in quartz grains. Besides qualitative descriptions of cleavage and recrystallization in feldspar and kinkbands in mica, no further microtextural evidence for shock metamorphism at Vredefort has been reported to date. Some 150 thin sections of Vredefort basement rocks were re-examined for potential shock and other deformation effects in all rock-forming minerals. This included petrographic study of two drill cores from the immediate vicinity of the center of the Dome. Observations recorded throughout the granitic core are given along with conclusions.

Reimold, W. U.↗
NASA NTRS2011

Sloshing of the Magnetized Cool Gas in the Cores of Galaxy Clusters

X-ray observations of many clusters of galaxies reveal the presence of edges in surface brightness and temperature, known as "cold fronts". In relaxed clusters with cool cores, these edges have been interpreted as evidence for the "sloshing" of the core gas in the cluster's gravitational potential. The smoothness of these edges has been interpreted as evidence for the stabilizing effect of magnetic fields "draped" around the front surfaces. To check this hypothesis, we perform high-resolution magnetohydrodynamics simulations of magnetized gas sloshing in galaxy clusters initiated by encounters with subclusters. We go beyond previous works on the simulation of cold fronts in a magnetized intracluster medium by simulating their formation in realistic, idealized mergers with high resolution ((Delta)x approx. 2 kpc). Our simulations sample a parameter space of plausible initial magnetic field strengths and field configurations. In the simulations, we observe strong velocity shears associated with the cold fronts amplifying the magnetic field along the cold front surfaces, increasing the magnetic field strength in these layers by up to an order of magnitude, and boosting the magnetic pressure up to near-equipartition with thermal pressure in some cases. In these layers, the magnetic field becomes strong enough to stabilize the cold fronts against Kelvin-Helmholtz instabilities, resulting in sharp, smooth fronts as those seen in observations of real clusters. These magnetic fields also result in strong suppression of mixing of high and low-entropy gas in the cluster, seen in our simulations of mergers in the absence of a magnetic field. As a result, the heating of the core due to sloshing is very modest and is unable to stave off a cooling catastrophe.

ZuHone, J. A.↗
NASA NTRS1973

Swirling jet turbulent mixing and combustion computations

Computations are presented describing the mixing and combustion of swirling jets in a coaxial stream. It is demonstrated that the boundary layer equations represent the flow reasonably well until reversed flow is imminent. For the range of parameters investigated indications are that the edge velocity has little effect on the behavior of the flow. Furthermore, confining the flow with a constant pressure wall, or impressing a favorable pressure gradient on the coaxial flow, acts to reduce the severity of the centerline adverse pressure gradient created by the swirl decay. A simple scalar eddy viscosity model, including a potential core formulation, is shown to described the behavior of weak swirling flow in the far region but is only in fair agreement with observations in the near region. The effects of swirl on a burning hydrocarbon jet exhausting into a cold coaxial stream are shown to be intensified by the reduction of the density due to combustion. The enhanced mixing properties of high swirl flow produce rapid diffusion of the burning gases into the cold edge flow causing early cessation of the NO producing reactions. Computations show that doubling the initial jet swirl could reduce the NO production by 25 percent.

Rubel, A.↗
DOE OSTI2022

Considerations for Hydride Moderator Readiness in Microreactors

The emergence of microreactor technology has helped to drive supporting nuclear materials qualification and acceptance processes. One essential component in these small reactors is a solid moderator, which typically consists of metal hydride and cladding. While the behavior and performance of metal-hydride moderators go back to early advanced reactor development for nuclear-powered aviation and space propulsion, there remains a knowledge gap in the understanding of hydrogen transport–related phenomena and irradiation performance for hydride moderators. This impacts the acceptance/qualification of hydride moderators for microreactors. The goal of this technical note is to lay out a potential path forward for advanced moderator qualification and acceptance for designers and developers of microreactors. The proposed approach has benefited from a model microreactor core with the design parameters of a hydride moderator. Based on the model core and design parameters, a simple chart was developed for the major challenges of hydride moderators where potential incidents, causes, effects, and resolutions are described. The relation between the offered resolutions and the maturity of the metal-hydride moderator technology was emphasized using technological readiness. Technological readiness levels (TRLs) were clustered to three sets: physical phenomena related, reactor irradiations, and system demonstration. Some essential needs to fill the knowledge gaps are discussed for physical phenomena–related TRLs. For reactor irradiations, the importance of identifying goals and priorities is stressed to reach certain TRLs. For system demonstration, it is noted that metal-hydride moderator qualification must comply with the overall microreactor design.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quasisteady evolution of fast neutrino-flavor conversions

In astrophysical environments such as core-collapse supernovae (CCSNe) and binary neutron star mergers (BNSMs), neutrinos potentially experience substantial flavor mixing due to the refractive effects of neutrino self-interactions. Determining the survival probability of neutrinos in asymptotic states is paramount to incorporating flavor conversions’ effects in the theoretical modeling of CCSN and BNSM. Some phenomenological schemes have shown good performance in approximating asymptotic states of fast neutrino-flavor conversions (FFCs), known as one of the collective neutrino oscillation modes induced by neutrino self-interactions. However, a recent study showed that they would yield qualitatively different asymptotic states of FFC if the neutrino number is forced to evolve. It is not yet fully understood why the canonical phenomenological models fail to predict asymptotic states. In this paper, we perform detailed investigations through numerical simulations and then provide an intuitive explanation with a quasihomogeneous analysis. Based on the analysis, we propose a new phenomenological model, in which the quasisteady evolution of FFCs is analytically determined. The model also allows us to express the convolution term of spatial wave number as a concise form, which corresponds to useful information on analyses for the nonlinear feedback from small-scale flavor conversions to large-scale ones. Furthermore, our model yields excellent agreement with numerical simulations, which lends support to our interpretation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Enhancement of PyARC for Westinghouse Electric Company’s Lead Fast Reactor Design and Modeling (Final TCF Report)

Westinghouse Electric Company is a nuclear reactor vendor headquartered in the U.S. that is developing advanced reactor technology for the U.S. and global markets. Westinghouse has been relying on the neutronics Argonne Reactor Codes (ARC) executed through the NEAMS Workbench and its PyARC module that are developed under the DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) and Advanced Reactor Technology (ART) – Fast Reactor programs. Through this user experience, Westinghouse identified several enhancements that would benefit the ARC codes’ usability by the US industry and therefore its commercialization potential. The enhancements were proposed to deliver both improvements in workflow and analysis capabilities to better support effective fast reactor core design and analysis to the nuclear industry. The PyARC workflow was extended in this project by integrating non-neutronic ARC codes DASSH and NUBOW-3D. The Ducted Assembly Steady-State Heat equation (DASSH) code is developed at ANL to perform steady-state thermal hydraulic sub-channel analysis in liquid metal fast reactor assemblies to determine optimized coolant flow and temperature distributions, which in this project was updated and validated for lead fast reactor (LFR) applications. The interface between REBUS and NUBOW-3D were improved in this project to assess the impact of the core restraint design and thermal induced expansion effects on the reactivity of the core, and to model the deformations of the fuel assemblies induced by temperature and irradiation. Finally, the ARC models that were extensively verified and validated through various SFR-based modeling benchmarks are extended in this project through code-to-code comparison on relevant LFR-specific neutronics benchmarks against Monte-Carlo neutronic solutions. Overall, this work enables verification of the capability of the ARC codes for a wide range of Generation-IV reactor designs. The outcome of this project is the release of a comprehensive modeling toolkit of validated, robust and efficient codes, as well as their user interface, that enables industry to perform a wide range of fast reactor analyses for design and licensing of their concepts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1986

Analysis of the physical atomic forces between noble gas atoms, alkali ions and halogen ions

The physical forces between atoms and molecules are important in a number of processes of practical importance, including line broadening in radiative processes, gas and crystal properties, adhesion, and thin films. The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base for the dispersion forces is developed from the literature based on evaluations with the harmonic oscillator dispersion model for higher order coefficients. The Zener model of the repulsive core is used in the context of the recent asymptotic wave functions of Handler and Smith; and an effective ionization potential within the Handler and Smith wave functions is defined to analyze the two body potential data of Waldman and Gordon, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

Wilson, J. W.↗
NASA NTRS1999

Effect of Directional Array Size on the Measurement of Airframe Noise Components

A study was conducted to examine the effects of overall size of directional (or phased) arrays on the measurement of aeroacoustic components. An airframe model was mounted in the potential core of an open-jet windtunnel, with the directional arrays located outside the flow in an anechoic environment. Two array systems were used; one with a solid measurement angle that encompasses 31.6 deg.of source directivity and a smaller one that encompasses 7.2 deg. The arrays, and sub-arrays of various sizes, measured noise from a calibrator source and flap edge model setups. In these cases, noise was emitted from relatively small, but finite size source regions, with intense levels compared to other sources. Although the larger arrays revealed much more source region detail, the measured source levels were substantially reduced due to finer resolution compared to that of the smaller arrays. To better understand the measurements quantitatively, an analytical model was used to define the basic relationships between array to source region sizes and measured output level. Also, the effect of noise scattering by shear layer turbulence was examined using the present data and those of previous studies. Taken together, the two effects were sufficient to explain spectral level differences between arrays of different sizes. An important result of this study is that total (integrated) noise source levels are retrievable and the levels are independent of the array size as long as certain experimental and processing criteria are met. The criteria for both open and closed tunnels are discussed. The success of special purpose diagonal-removal processing in obtaining integrated results is apparently dependent in part on source distribution. Also discussed is the fact that extended sources are subject to substantial measurement error, especially for large arrays.

Brooks, Thomas F.↗
NASA NTRS2022

Vulnerability of Passive Microwave Snowfall Retrievals to Physical Properties of Snowpack: A Perspective from Dense Media Radiative Transfer Theory

The uncertainty of passive microwave retrievals of snowfall is notoriously high where the high-frequency surface emissivity is significantly reduced and varies markedly in response to changes of snowpack physical properties. Using the dense media radiative transfer theory, this article studies the potential effects of terrestrial snow-cover depth, density, and6grain size on high-frequency channels 89 and 166 GHz of the radiometer onboard the Global Precipitation Measurement (GPM) core satellite, which are commonly used to capture the snowfall scattering signals. Integrating the inference across all feasible grain sizes, ranges of snowpack density and depth are identified over which the snowfall scattering signatures can be time varying and potentially obscured. Using 10 years of reanalysis data, the seasonal vulnerability of snowfall retrievals to changes of snowpack emissivity in the Northern Hemisphere is mapped in a probabilistic sense and connections are made with uncertainties of the GPM passive microwave snowfall retrievals. It is found that among different snow classes, relatively light Arctic tundra snow in fall, with a density below 260kg m−3, and shallow prairie snow during the winter, with a depth of less than 40cm, can reduce the surface emissivity and obscure the snowfall passive microwave signatures. It is demonstrated that, during the winter, the highly vulnerable areas are over Kazakhstan, and Mongolia with taiga and prairie snow. In the fall, these areas are largely over tundra and taiga snow in north of Russia and the Arctic Archipelagos as well as prairies in Canada and the Great Plains in the United States.

Reyhaneh Rahimi↗
DOE OSTI2024

Revealing Structural Evolution of Nickel Phosphide-Iron Oxide Core–Shell Nanocatalysts in Alkaline Medium for the Oxygen Evolution Reaction

Metal phosphide-containing materials have emerged as a potential candidate of non-precious metal-based catalysts for alkaline oxygen evolution reaction (OER). While it is known that metal phosphide undergoes structural evolution, considerable debate persists regarding the effects of dynamics on the surface activation and morphological stability of the catalysts. In this study, we synthesize NiP x -FeO x core-shell nanocatalysts with an amorphous NiP x core designed for enhanced OER activity. Using ex-situ X-ray absorption spectroscopy, we elucidate the local structural changes as a function of cyclic voltammetry cycles. Our studies suggest that the presence of corner-sharing octahedra in the FeO x shell improves structural rigidity through interlayer cross-linking, thereby inhibiting the diffusion of OH - /H 2 O. Thus, the FeO x shell preserves the amorphous NiP x core from rapid oxidation to Ni 3 (PO 4 ) 2 and Ni(OH) 2 . On the other hand, the incorporation of Ni from the core into the FeO x shell facilitates absorption of hydroxide ions for OER. As a result, the Ni/Fe(OH) x at the surface oxidizes to the active γ-(oxy)hydroxide phase under the applied potentials, promoting OER. This intriguing synergistic behavior holds significance as such synthetic route involving the FeO x shell can be extended to other systems, enabling manipulation of surface adsorption and diffusion of hydroxide ions. These findings also demonstrate that nanomaterials with core-shell morphology can be tuned to leverage the strength of each metallic component for improved electrochemical activities.

25 ENERGY STORAGE↗
DOE OSTI2024

Characterization of the Triassic Newark Basin of New York and New Jersey for Geologic Storage of Carbon Dioxide

The project Characterization of the Triassic Newark Basin of New York and New Jersey for Geologic Storage of Carbon Dioxide is one of 9 site characterization projects that were implemented as part of ARRA (American Recovery and Reinvestment Act). Data from this project was used to improve resolution of data in NATCARB in the area of study. Data related to this study has already been incorporated in NATCARB Atlas. Sandia Technologies, LLC, and co-investigator Conrad Geoscience Corporation, examined the potential for large-scale, permanent CO2 storage in sedimentary strata within the Newark Rift Basin. The Newark Rift Basin underlies an industrialized, developed region comprising parts of New York, New Jersey, and Pennsylvania. The project characterized and investigated the suitability of Triassic age sedimentary formations for potential geologic CO2 storage. The project team drilled and cored two test wells to define the sedimentary geologic formations underlying the basin and to document or reach basement rock. With this geologic characterization phase, an integration of seismic, geologic, borehole, and formation core results provided a higher resolution assessment of CO2 storage potential. The Stockton Formation is known to be a potentially favorable geologic storage formation in the basin. In 2011, the 1-NYSTA Tandem Lot stratigraphic test well was drilled to a depth of 6,855 feet in the northern portion of the Newark Basin in southern New York State. Approximately 9 miles south-southeast on the Lamont Doherty Campus, TW-4 was drilled and cored in 2013 to a depth of 1,802 feet and contacted apparent igneous basement at a depth of 1,712 feet. Both wells penetrated the Palisades Sill ranging from 800 feet thick in the eastern well to approximately 1,800 feet in thickness at the 1-NYSTA Tandem Lot deep drill site. A diabase sill can provide an excellent seal and dense confining layer for potential CO2 storage reservoirs and flow layers that are situated beneath it within the Stockton Sandstone. The Stockton Sandstone was encountered beneath the sill in the TW-4 well on the Lamont campus, and data integration suggests that it was likely observed near total depth in the deep 1-NYSTA Tandem Lot well. The test wells confirm and define reservoirs are present beneath the sill and offer CO2 storage potential. The integration of geologic and reservoir characterization of well logs, formation cores, and formation fluids indicated Triassic age lacustrine playa lake and mudbank shales of the Upper Passaic Group can provide an effective seal for the porous and permeable underlying sandstone reservoir layers. This project acquired seismic data, drilled borehole well logs, acquired core samples, and integrated these findings to provide a better understanding of the subsurface geologic formations in the Newark Rift Basin. These findings have contributed to a higher degree of accuracy in predicting potential geologic storage opportunities, while refining geologic storage capacity estimates for the indicated reservoirs and flow units.

.las↗
DOE OSTI2026

EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties

Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.

3D molecular generation↗
DOE OSTI2025

Analog Systems for Edge Optimization

Over the past decade, analog computing has the subject of substantial research interest providing a path toward improved computational efficiency in the post-Dennard era. Analog matrix vector multiplication (MVM) accelerators provide a popular approach given the ubiquity of MVM operations in numerous applications. However, historically analog computing systems can struggle with applications requiring high precision due to the inherent susceptibility of these systems to analog non-idealities. Therefore, prior work on analog systems has focused either on applications known to be tolerant of limited precision (e.g., neural network inference), or using expensive techniques to emulate high-precision using many analog MVM operations. In this work, we propose an alternative approach. Motivated by recent advances in inexact nonlinear solvers and optimizers, we explore the potential of co-designing optimization algorithms which can take full advantage of the fundamentally inexact analog MVM operations. To enable these co-designed algorithms we also develop a general mathematical theory of the precision and energy efficiency of analog operations, and a new system architecture for tightly-coupled analog and digital computation. Finally, we examine the applicability of analog computing to a wider class of symmetric positive definite systems and find potential in using analog operations as a sparse approximate inverse preconditioner. With these core innovations, this project provides a path toward effectively implementing optimization algorithms on power-constrained autonomous and semi-autonomous systems.

97 MATHEMATICS AND COMPUTING↗