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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Understanding the selectivity of nonsteroidal anti-inflammatory drugs for cyclooxygenases using quantum crystallography and electrostatic interaction energy

Quantum crystallography methods have been employed to investigate complex formation between nonsteroidal anti-inflammatory drugs (NSAIDs) and cyclooxygenase (COX) enzymes, with particular focus on the COX-1 and COX-2 isoforms. This study analyzed the electrostatic interaction energies of selected NSAIDs (flurbiprofen, ibuprofen, meloxicam and celecoxib) with the active sites of COX-1 and COX-2, revealing significant differences in binding profiles. Flurbiprofen exhibited the strongest interactions with both COX-1 and COX-2, indicating its potent binding affinity. Celecoxib and meloxicam showed a preference for COX-2, consistent with their known selectivity for this isoform, while ibuprofen showed comparable interaction energies with both isoforms, reflecting its nonselective inhibition pattern. Key amino-acid residues, including Arg120, Arg/His513 and Tyr355, were identified as critical determinants of NSAID selectivity and binding affinity. The findings highlight the complex interplay between interaction energy and selectivity, suggesting that while electrostatic interactions play a fundamental role, additional factors such as enzyme dynamics and the hydrophobic effect also contribute to the therapeutic efficacy and safety profiles of NSAIDs. These insights provide valuable guidance for the rational design of NSAIDs with enhanced therapeutic benefits and minimized adverse effects.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Theoretical and numerical analyses of a slit-masked chicane for modulated bunch generation

Density modulations on electron beams can improve machine performance of beam-driven accelerators and FELs with resonance beam-wave coupling. The beam modulation is studied with a masked chicane by the analytic model and simulations with the beam parameters of the Fermilab Accelerator Science and Technology (FAST) facility. With the chicane design parameters (bending angle of 18o, bending radius of 0.95 m and R 56 ~ –0.19 m) and a nominal beam of 3 ps bunch length, the analytic model showed that a slit-mask with slit period 900 μ m and aperture width 300 μ m induces a modulation of bunch-to-bunch spacing ~ 100 μ m to the bunch with 2.4% correlated energy spread. With the designed slit mask and a 3 ps bunch, particle-in-cell (PIC) simulations, including nonlinear energy distributions, space charge force, and coherent synchrotron radiation (CSR) effect, also result in beam modulation with bunch-to-bunch distance around 100 μ m and a corresponding modulation frequency of 3 THz. The beam modulation has been extensively examined with three different beam conditions, 2.25 ps (0.25 nC), 3.25 ps (1 nC), and 4.75 ps (3.2 nC), by tracking code Elegant. The simulation analysis indicates that the sliced beam by the slit-mask with 3 ~ 6% correlated energy spread has modulation lengths about 187 μ m (0.25 nC), 270 μ m (1 nC) and 325 μ m (3.2 nC). As a result, the theoretical and numerical data proved the capability of the designed masked chicane in producing modulated bunch train with micro-bunch length around 100 fs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Comprehensive Benchmark Suite for Simulation of Particle Laden Flows Using the Discrete Element Method with Performance Profiles from the Multiphase Flow with Interface eXchanges (MFiX) Code

Five benchmark problems are developed and simulated with the computational fluid dynamics and discrete element model code MFiX. The benchmark problems span dilute and dense regimes, consider statistically homogeneous and inhomogeneous (both clusters and bubbles) particle concentrations and a range of particle and fluid dynamic computational loads. Several variations of the benchmark problems are also discussed to extend the computational phase space to cover granular (particles only), bidisperse and heat transfer cases. A weak scaling analysis is performed for each benchmark problem and, in most cases, the scalability of the code appears reasonable up to approx. 103 cores. Profiling of the benchmark problems indicate that the most substantial computational time is being spent on particle-particle force calculations, drag force calculations and interpolating between discrete particle and continuum fields. Hardware performance analysis was also carried out showing significant Level 2 cache miss ratios and a rather low degree of vectorization. These results are intended to serve as a baseline for future developments to the code as well as a preliminary indicator of where to best focus performance optimizations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

CONSTRAINING INTERMEDIATE-MASS BLACK HOLES IN GLOBULAR CLUSTERS

Decades after the first predictions of intermediate-mass black holes (IMBHs) in globular clusters (GCs) there is still no unambiguous observational evidence for their existence. The most promising signatures for IMBHs are found in the cores of GCs, where the evidence now comes from the stellar velocity distribution, the surface density profile, and, for very deep observations, the mass-segregation profile near the cluster center. However, interpretation of the data, and, in particular, constraints on central IMBH masses, require the use of detailed cluster dynamical models. Here we present results from Monte Carlo cluster simulations of GCs that harbor IMBHs. As an example of application, we compare velocity dispersion, surface brightness and mass-segregation profiles with observations of the GC M10, and constrain the mass of a possible central IMBH in this cluster. We find that, although M10 does not seem to possess a cuspy surface density profile, the presence of an IMBH with a mass up to 0.75% of the total cluster mass, corresponding to about 600 M{sub Sun }, cannot be excluded. This is also in agreement with the surface brightness profile, although we find it to be less constraining, as it is dominated by the light of giants, causing it to fluctuate significantly. We also find that the mass-segregation profile cannot be used to discriminate between models with and without IMBH. The reason is that M10 is not yet dynamically evolved enough for the quenching of mass segregation to take effect. Finally, detecting a velocity dispersion cusp in clusters with central densities as low as in M10 is extremely challenging, and has to rely on only 20-40 bright stars. It is only when stars with masses down to 0.3 M{sub Sun} are included that the velocity cusp is sampled close enough to the IMBH for a significant increase above the core velocity dispersion to become detectable.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Depth distributions of nitrite reductase ( nirK ) gene variants reveal spatial dynamics of thaumarchaeal ecotype populations in coastal Monterey Bay

Summary Ammonia‐oxidizing archaea (AOA) of the phylum Thaumarchaeota are key players in nutrient cycling, yet large gaps remain in our understanding of their ecology and metabolism. Despite multiple lines of evidence pointing to a central role for copper‐containing nitrite reductase (NirK) in AOA metabolism, the thaumarchaeal nirK gene is rarely studied in the environment. In this study, we examine the diversity of nirK in the marine pelagic environment, in light of previously described ecological patterns of pelagic thaumarchaeal populations. Phylogenetic analyses show that nirK better resolves diversification patterns of marine Thaumarchaeota , compared to the conventionally used marker gene amoA . Specifically, we demonstrate that the three major phylogenetic clusters of marine nirK correspond to the three ‘ecotype’ populations of pelagic Thaumarchaeota . In this context, we further examine the relative distributions of the three variant groups in metagenomes and metatranscriptomes representing two depth profiles in coastal Monterey Bay. Our results reveal that nirK effectively tracks the dynamics of thaumarchaeal ecotype populations, particularly finer‐scale diversification patterns within major lineages. We also find evidence for multiple copies of nirK per genome in a fraction of thaumarchaeal cells in the water column, which must be taken into account when using it as a molecular marker.

Reji, Linta↗
DOE OSTI2022

An analysis of the hybrid internal mass modeling approach in EnergyPlus

Accurate simulation of building system dynamics is particularly important for understanding building energy flexibility. Among all dynamics in a building, a zone temperature’s variation is especially important, as it significantly affects a building’s electricity load profile when its heating, ventilating, and air conditioning (HVAC) system is controlled with on/off cycles or setpoint reset strategies. To accurately simulate a zone temperature’s dynamics, internal mass needs to be modeled carefully. In this paper, we compare the two internal mass modeling approaches provided by EnergyPlus, i.e., internal mass object and zone air capacitance multiplier, to better understand their impacts on zone temperature simulation. Real building zone temperature dynamic data from small- and medium-sized office buildings are analyzed and compared with simulated data. In particular, we illustrate the effectiveness of a hybrid method of the two EnergyPlus modeling approaches, which yields more realistic zone temperature dynamics, especially when the zone is conditioned with heat pump systems with on/off cycling.

Chen, Zhelun↗
DOE OSTI2013

Mechanisms for hyperthermal polyatomic hydrocarbon modification of PMMA surfaces from molecular dynamics simulations

Classical molecular dynamics simulations are performed to determine the mechanisms by which hyperthermal hydrocarbon polyatomics, which are present in low-energy plasmas, chemically modify polymer surfaces. In particular, C 2 H, CH 3 , and C 3 H 5 are deposited on an amorphous poly (methyl methacrylate) (PMMA) substrate with kinetic energies of 4, 10, 25, and 50 eV and compared to the deposition of H at the same energies. The short-range forces on the atoms are determined using the second generation reactive empirical many-body potential, while the long-range forces are determined using a Lennard-Jones potential. The simulations predict that at all these incident energies, the chemical modification of the PMMA is limited to within a nanometer of the surface. Atoms, fragments, and incident polyatomics are further predicted to chemically attach to specific sites on the PMMA monomers at low energies and to attach to a wider range of sites at higher energies. However, no appreciable cross-linking between polymer chains is predicted to occur. Variation in the penetration depth of the deposited polyatomics or H is correlated to differences in their size and bond saturation. The greatest extent of chemical modification of the PMMA surface slab is achieved for C 2 H deposition with 50 eV of kinetic energy.

36 MATERIALS SCIENCE↗
DOE OSTI2016

915-MHz Wind Profiler for Cloud Forecasting at Brookhaven National Laboratory

When considering the amount of shortwave radiation incident on a photovoltaic solar array and, therefore, the amount and stability of the energy output from the system, clouds represent the greatest source of short-term (i.e., scale of minutes to hours) variability through scattering and reflection of incoming solar radiation. Providing estimates of this short-term variability is important for determining and regulating the output from large solar arrays as they connect with the larger power infrastructure. In support of the installation of a 37-MW solar array on the grounds of Brookhaven National Laboratory (BNL), a study of the impacts of clouds on the output of the solar array has been undertaken. The study emphasis is on predicting the change in surface solar radiation resulting from the observed/forecast cloud field on a 5-minute time scale. At these time scales, advection of cloud elements over the solar array is of particular importance. As part of the BNL Aerosol Life Cycle Intensive Operational Period (IOP), a 915-MHz Radar Wind Profiler (RWP) was deployed to determine the profile of low-level horizontal winds and the depth of the planetary boundary layer. The initial deployment mission of the 915-MHz RWP for cloud forecasting has been expanded the deployment to provide horizontal wind measurements for estimating and constraining cloud advection speeds. A secondary focus is on the observation of dynamics and microphysics of precipitation during cold season/winter storms on Long Island. In total, the profiler was deployed at BNL for 1 year from May 2011 through May 2012.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

915-Mhz Wind Profiler for Cloud Forecasting at Brookhaven National Laboratory

When considering the amount of shortwave radiation incident on a photovoltaic solar array and, therefore, the amount and stability of the energy output from the system, clouds represent the greatest source of short-term (i.e., scale of minutes to hours) variability through scattering and reflection of incoming solar radiation. Providing estimates of this short-term variability is important for determining and regulating the output from large solar arrays as they connect with the larger power infrastructure. In support of the installation of a 37-MW solar array on the grounds of Brookhaven National Laboratory (BNL), a study of the impacts of clouds on the output of the solar array has been undertaken. The study emphasis is on predicting the change in surface solar radiation resulting from the observed/forecast cloud field on a 5-minute time scale. At these time scales, advection of cloud elements over the solar array is of particular importance. As part of the BNL Aerosol Life Cycle Intensive Operational Period (IOP), a 915-MHz Radar Wind Profiler (RWP) was deployed to determine the profile of low-level horizontal winds and the depth of the planetary boundary layer. The initial deployment mission of the 915-MHz RWP for cloud forecasting has been expanded the deployment to provide horizontal wind measurements for estimating and constraining cloud advection speeds. A secondary focus is on the observation of dynamics and microphysics of precipitation during cold season/winter storms on Long Island. In total, the profiler was deployed at BNL for 1 year from May 2011 through May 2012.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Dynamic Control of Sodium Cold Trap Purification Temperature Using LSTM System Identification

This study investigates the dynamic regulation of the sodium cold trap purification temperature at Argonne National Laboratory’s liquid sodium test facility, employing long short-term memory (LSTM) system identification techniques. The investigation introduces an innovative hybrid approach by integrating model predictive control (MPC) based on first principles dynamic models with a multi-step time–frequency LSTM model in predicting the temperature profiles of a sodium cold trap purification system. The long short-term memory–model predictive controller (LSTM-MPC) model employs a sliding window scheme to gather training samples for multi-step prediction, leveraging historical data to construct predictive models that capture the non-linearities of the complex system dynamics without explicitly modeling the underlying physical processes. The performance of the LSTM-MPC and MPC were evaluated through simulation experiments, where both models were assessed on their capacity to maintain the cold trap temperature within predefined set-points while minimizing deviations and overshoots. Results obtained show how the data-driven LSTM-MPC model demonstrates stability and adaptability. In contrast, the traditional MPC model exhibits irregularities, particularly evident as overshoots around set-point limits, which can potentially compromise its effectiveness over long prediction time intervals. The findings obtained offer valuable insights into integrating data-driven techniques for enhancing real-time monitoring systems.

LSTM-MPC↗
DOE OSTI2016

THE DYNAMICAL RELATIONSHIP BETWEEN THE BAR AND SPIRAL PATTERNS OF NGC 1365

Theories that attempt to explain the dynamical relationship between bar and spiral patterns in galactic disks make different predictions about the radial profile of the pattern speed. These are tested for the H-alpha bar and spiral patterns of NGC 1365. The radial profile of the pattern speed is measured by fitting mathematical models that are based on the Tremaine–Weinberg method. The results show convincing evidence for the bar rotating at a faster rate than the spiral pattern, inconsistent with a global wave mode or a manifold. There is evidence for mode coupling of the bar and spiral patterns at the overlap of corotation and inner Lindblad resonances (ILRs), but the evidence is unreliable and inconsistent. The results are the most consistent with the bar and spiral patterns being dynamically distinct features. The pattern speed of the bar begins near an ILR and ends near the corotation resonance (CR). The radial profile of the pattern speed beyond the bar most closely resembles what is expected for coupled spiral modes and tidal interactions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

TEMPORAL EVOLUTION OF THE SCATTERING POLARIZATION OF THE Ca II IR TRIPLET IN HYDRODYNAMICAL MODELS OF THE SOLAR CHROMOSPHERE

Velocity gradients in a stellar atmospheric plasma have an effect on the anisotropy of the radiation field that illuminates each point within the medium, and this may in principle influence the scattering line polarization that results from the induced atomic level polarization. Here, we analyze the emergent linear polarization profiles of the Ca II infrared triplet after solving the radiative transfer problem of scattering polarization in time-dependent hydrodynamical models of the solar chromosphere, taking into account the effect of the plasma macroscopic velocity on the atomic level polarization. We discuss the influence that the velocity and temperature shocks in the considered chromospheric models have on the temporal evolution of the scattering polarization signals of the Ca II infrared lines as well as on the temporally averaged profiles. Our results indicate that the increase of the linear polarization amplitudes caused by macroscopic velocity gradients may be significant in realistic situations. We also study the effect of the integration time, the microturbulent velocity, and the photospheric dynamical conditions, and discuss the feasibility of observing with large-aperture telescopes the temporal variation of the scattering polarization profiles. Finally, we explore the possibility of using a Hanle effect line-ratio technique in the IR triplet of Ca II to facilitate magnetic field diagnostics in dynamic situations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Large-scale atomistic calculations of clusters in intense x-ray pulses

Here, we present the methodology of our recently developed Monte-Carlo/ Molecular-Dynamics method for studying the fundamental ultrafast dynamics induced by high-fluence, high-intensity x-ray free electron laser (XFEL) pulses in clusters. The quantum nature of the initiating ionization process is accounted for by a Monte Carlo method to calculate probabilities of electronic transitions, including photo absorption, inner-shell relaxation, photon scattering, electron collision and recombination dynamics, and thus track the transient electronic configurations explicitly. The freed electrons and ions are followed by classical particle trajectories using a molecular dynamics algorithm. These calculations reveal the surprising role of electron-ion recombination processes that lead to the development of nonuniform spatial charge density profiles in x-ray excited clusters over femtosecond timescales. In the high-intensity limit, it is important to include the recombination dynamics in the calculated scattering response even for a 2- fs pulse. We also demonstrate that our numerical codes and algorithms can make e!cient use of the computational power of massively parallel supercomputers to investigate the intense-field dynamics in systems with increasing complexity and size at the ultrafast timescale and in non-linear x-ray interaction regimes. In particular, picosecond trajectories of XFEL clusters with attosecond time resolution containing millions of particles can be e!ciently computed on upwards of 262,144 processes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Modeling Marangoni Convection using a Velocity-Time Relationship

The Waste Treatment and Immobilization Plant (WTP) at the U.S. Department of Energy’s (DOE’s) Handford site is designed to treat 56 million gallons of radioactive waste through vitrification. The melting vessels physical and chemical integrity is essential to maintain, as failure has a high safety and financial penalty. Monofrax® K-3 refractory, the material widely used for the melting vessel, undergoes significant corrosion over time, concentrated at the triple-point junction between the gaseous atmosphere, refractory, and glass melt, producing a characteristic neck-like profile that significantly limits refractory service life. Accurate prediction of the corrosion within the melter can be used to prevent this and extend the lifetime of the melters. A computational fluid dynamics (CFD) model was previously developed, and predicted subsurface refractory corrosion, but failed to predict the neck-line profile observed experimentally. To address this limitation, the glass-melt meniscus geometry at the glass-refractory interface was estimated from experimentally measured neck profiles and wettability experiments. A curve was fitted to the neck profile to identify the triple point location, and the meniscus shape was characterized by a contact angle of 1°. A velocity profile accounting for Marangoni convection-driven corrosion was derived from the estimated meniscus geometry. Surface tension measurements from LORPM14R1 glasses of varying composition were coupled with K-3 coupon dissolution rates to establish a surface tension–time relationship. This analytical velocity-time model was integrated into the existing CFD framework to improve prediction of the neck corrosion profile. Work was done in a computational setting with national collaboration, resulting in professional development through presentational and technical writing growth.

36 - MATERIALS SCIENCE↗
DOE OSTI2016

POLARIZED LINE FORMATION IN NON-MONOTONIC VELOCITY FIELDS

For a correct interpretation of the observed spectro-polarimetric data from astrophysical objects such as the Sun, it is necessary to solve the polarized line transfer problems taking into account a realistic temperature structure, the dynamical state of the atmosphere, a realistic scattering mechanism (namely, the partial frequency redistribution—PRD), and the magnetic fields. In a recent paper, we studied the effects of monotonic vertical velocity fields on linearly polarized line profiles formed in isothermal atmospheres with and without magnetic fields. However, in general the velocity fields that prevail in dynamical atmospheres of astrophysical objects are non-monotonic. Stellar atmospheres with shocks, multi-component supernova atmospheres, and various kinds of wave motions in solar and stellar atmospheres are examples of non-monotonic velocity fields. Here we present studies on the effect of non-relativistic non-monotonic vertical velocity fields on the linearly polarized line profiles formed in semi-empirical atmospheres. We consider a two-level atom model and PRD scattering mechanism. We solve the polarized transfer equation in the comoving frame (CMF) of the fluid using a polarized accelerated lambda iteration method that has been appropriately modified for the problem at hand. We present numerical tests to validate the CMF method and also discuss the accuracy and numerical instabilities associated with it.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

A Methodology for Dynamic Security Risk Quantification and Optimal Resource Allocation of Security Assets

In this presentation we overview a methodology for dynamic security risk quantification and optimal resource allocation of security assets for high profile venues. This methodology is especially applicable to venues that require security screening operations such as mass transit (e.g., train or airport terminals), critical infrastructure protection (e.g., government buildings), and largescale public events (e.g., concerts or professional sports). The method starts by decomposing the three core components of risk -- threat, vulnerability, and consequence -- into their various subcomponents. For instance, vulnerability can be decomposed into availability, accessibility, organic security, and target hardness and each of these can be evaluated against the potential threats of interest for the given venue. Once evaluated, these subcomponents are rolled back up to compute the specific value for the vulnerability core risk component. Likewise, the same is done for consequence and threat, and then risk is computed as the product of these three components. A key aspect of our methodology is dynamically quantifying risk. That is, we incorporate the ability to uniquely allow the subcomponents and core components, and in turn, risk, to be quantified as a continuous function of time throughout the day, week, month, or year as appropriate.

Brigantic, Robert T.↗
DOE OSTI2021

Dark matter haloes of massive elliptical galaxies at z ∼ 0.2 are well described by the Navarro–Frenk–White profile

ABSTRACT We investigate the internal structure of elliptical galaxies at z ∼ 0.2 from a joint lensing–dynamics analysis. We model Hubble Space Telescope images of a sample of 23 galaxy–galaxy lenses selected from the Sloan Lens ACS (SLACS) survey. Whereas the original SLACS analysis estimated the logarithmic slopes by combining the kinematics with the imaging data, we estimate the logarithmic slopes only from the imaging data. We find that the distribution of the lensing-only logarithmic slopes has a median 2.08c ± 0.03 and intrinsic scatter 0.13 ± 0.02, consistent with the original SLACS analysis. We combine the lensing constraints with the stellar kinematics and weak lensing measurements, and constrain the amount of adiabatic contraction in the dark matter (DM) haloes. We find that the DM haloes are well described by a standard Navarro–Frenk–White halo with no contraction on average for both of a constant stellar mass-to-light ratio (M/L) model and a stellar M/L gradient model. For the M/L gradient model, we find that most galaxies are consistent with no M/L gradient. Comparison of our inferred stellar masses with those obtained from the stellar population synthesis method supports a heavy initial mass function (IMF) such as the Salpeter IMF. We discuss our results in the context of previous observations and simulations, and argue that our result is consistent with a scenario in which active galactic nucleus feedback counteracts the baryonic-cooling-driven contraction in the DM haloes.

Shajib, Anowar J.↗