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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Programmable hydrogels by combining persistent and transient dynamic bonds

Out-of-equilibrium chemistry is currently being applied to polymer systems to mimic the autonomous behavior of biological materials. In this study, hydrogels with self-healing properties were developed that combine persistent crosslinks from dynamic metal-ligand coordination with transient crosslinks from dynamic anhydride bonds. Polymers containing terpyridine ligands and carboxylic acid groups were synthesized and crosslinked with divalent metal ions (Fe 2+ , Ni 2+ , Co 2+ , Zn 2+ , Cu 2+ ). The coordination bonds from terpyridine–metal coordination impart persistent stability, while transient anhydrides formed on treatment with 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (EDC) temporarily increase crosslink density. Distinct behaviors are observed depending on the choice of metal, with Ni 2+ forming robust, stable networks; Zn 2+ creating moderately dynamic gels; and Cu 2+ yielding highly dynamic, soft materials. Treatment with EDC increased storage moduli significantly, with transient effects lasting up to 280 min depending on the metal ion. Self-healing experiments demonstrated independent contributions from metal coordination and transient anhydrides, enabling recovery of stress and strain under varying conditions. Additionally, complex and reversible 2D stiffness patterns were generated by spatially controlled EDC treatment of Zn 2+ and Cu 2+ hydrogel films, demonstrating programmability and reusability.

Rajawasam, Chamoni W. H. [Miami University, Oxford↗
DOE OSTI2016

Research in Lattice Gauge Theory and in the Phenomenology of Neutrinos and Dark Matter

Research in theoretical elementary particle physics was performed by the PI Yannick Meurice and co-PI Mary Hall Reno. New techniques designed for precision calculations of strong interaction physics were developed using the tensor renormalization group method. Large-scale Monte Carlo simulations with dynamical quarks were performed for candidate models for Higgs compositeness. Ab-initio lattice gauge theory calculations of semileptonic decays of B-mesons observed in collider experiments and relevant to test the validity of the standard model were performed with the Fermilab/MILC collaboration. The phenomenology of strong interaction physics was applied to new predictions for physics processes in accelerator physics experiments and to cosmic ray production and interactions. A research focus has been on heavy quark production and their decays to neutrinos. The heavy quark contributions to atmospheric neutrino and muon fluxes have been evaluated, as have the neutrino fluxes from accelerator beams incident on heavy targets. Results are applicable to current and future particle physics experiments and to astrophysical neutrino detectors such as the IceCube Neutrino Observatory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Multi-satellite simultaneous observations of magnetopause and atmospheric losses of radiation belt electrons during an intense solar wind dynamic pressure pulse

Radiation belt electron flux dropouts are a kind of drastic variation in the Earth's magnetosphere, understanding of which is of both scientific and societal importance. We report multi-satellite simultaneous observations of magnetopause and atmospheric losses of radiation belt electrons during an event of intense solar wind dynamic pressure pulse, using electron flux data from a group of 14 satellites. Moreover, when the pulse occurred, magnetopause and atmospheric loss could take effect concurrently contributing to the electron flux dropout. Losses through the magnetopause were observed to be efficient and significant at L ≳ 5, owing to the magnetopause intrusion into L ~6 and outward radial diffusion associated with sharp negative gradient in electron phase space density. Losses to the atmosphere were directly identified from the precipitating electron flux observations, for which pitch angle scattering by plasma waves could be mainly responsible. While the convection and substorm injections strongly enhanced the energetic electron fluxes up to hundreds of keV, they could delay other than avoid the occurrence of electron flux dropout at these energies. Finally, we demonstrate that the pulse-time radiation belt electron flux dropout depends strongly on the specific interplanetary and magnetospheric conditions and that losses through the magnetopause and to the atmosphere and enhancements of substorm injection play an essential role in combination, which should be incorporated as a whole into future simulations for comprehending the nature of radiation belt electron flux dropouts.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Improving PGM-free ORR Electrocatalyst Activity: Suggestions from DFT Studies

In this opinion, the limitations of platinum group metal–free oxygen reduction reaction electrocatalyst activity based on scaling laws and resulting Balandin-Sabatier volcano plots are presented. Previous theoretical work aimed at overcoming this limitation is discussed. In this work, a theoretical study of a novel approach toward catalyst activity improvement, dynamic strain engineering, is proposed and tested for a possible platinum group metal–free oxygen reduction reaction active site. It is shown that not only can this approach produce thermodynamic limiting potentials well beyond scaling law relationship limits but also be capable of doing so in an energy-efficient manner.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Exploring the synergy of kinematics and dynamics for collider physics

In collider experiments, an event is characterized by two distinct yet mutually complementary features: the “global features” and the “local features.” Kinematic information such as the event topology of a hard process, masses, and spins of particles comprises global features spanning the entire phase space. This global feature can be inferred from reconstructed objects. In contrast, representations of particles in gauge groups, such as quantum chromodynamics (QCD), offer localized features revealing the dynamics of an underlying theory. These local features, particularly observed in the patterns of radiation as raw data in various detector components, complement the global kinematic features. We propose a simple but effective neural network architecture that seamlessly integrates information from both kinematics and QCD to enhance the signal sensitivity at colliders. Published by the American Physical Society 2024

Ban, Kayoung (ORCID:000000019691877X)↗
NASA NTRS2003

The NASA/Ames Mars General Circulation Model: Model Improvements and Comparison with Observations

For many years, the NASA/Ames Mars General Circulation Model (GCM) has been built around the UCLA B-grid dynamical core. An attached tracer transport scheme based on the aerosol microphysical model of Toon et al. (1988) provided a tool for studying dust storm transport and feedbacks (Murphy et al., 1995). While we still use a B-grid version of the model, the Ames group is now transitioning to the ARIES/GEOS Goddard C-grid dynamical core (Suarez and Takacs, 1995). The C-grid produces smoother fields when the model top is raised above 50 km, and has a built in transport scheme for an arbitrary number of tracers. All of our transport simulations are now carried out with the C-grid. We have also been updating our physics package. Several years ago we replaced our bulk boundary layer scheme with a level 2 type diffusive scheme, and added a multi-level soil model (Haberle et al., 2000). More recently we replaced our radiation code with a more generalized two-stream code that accounts for aerosol multiple scattering and gaseous absorption. This code gives us much more flexibility in choosing aerosol optical properties and radiatively active gases.

Haberle, R. M.↗
DOE OSTI2014

X-ray-selected galaxy groups in Boötes

We present the X-ray and optical properties of the galaxy groups selected in the Chandra X-Boötes survey. We used follow-up Chandra observations to better define the group sample and their X-ray properties. Group redshifts were measured from the AGN and Galaxy Evolution Survey spectroscopic data. We used photometric data from the NOAO Deep Wide Field Survey to estimate the group richness (N {sub gals}) and the optical luminosity (L {sub opt}). Our final sample comprises 32 systems at z < 1.75 with 14 below z = 0.35. For these 14 systems, we estimate velocity dispersions (σ {sub gr}) and perform a virial analysis to obtain the radii (R {sub 200} and R {sub 500}) and total masses (M {sub 200} and M {sub 500}) for groups with at least 5 galaxy members. We use the Chandra X-ray observations to derive the X-ray luminosity (L{sub X} ). We examine the performance of the group properties σ{sub gr}, L {sub opt}, and L{sub X} , as proxies for the group mass. Understanding how well these observables measure the total mass is important to estimate how precisely the cluster/group mass function is determined. Exploring the scaling relations built with the X-Boötes sample and comparing these with samples from the literature, we find a break in the L{sub X} -M {sub 500} relation at approximately M {sub 500} = 5 × 10{sup 13} M {sub ☉} (for M {sub 500} > 5 × 10{sup 13} M {sub ☉}, M{sub 500}∝L{sub X}{sup 0.61±0.02}, while for M {sub 500} ≤ 5 × 10{sup 13} M {sub ☉}, M{sub 500}∝L{sub X}{sup 0.44±0.05}). Thus, the mass-luminosity relation for galaxy groups cannot be described by the same power law as galaxy clusters. A possible explanation for this break is the dynamical friction, tidal interactions, and projection effects that reduce the velocity dispersion values of the galaxy groups. By extending the cluster luminosity function to the group regime, we predict the number of groups that new X-ray surveys, particularly eROSITA, will detect. Based on our cluster/group luminosity function estimates, eROSITA will identify ∼1800 groups (L{sub X} = 10{sup 41}-10{sup 43} erg s{sup –1}) within a distance of 200 Mpc. Since groups lie in large-scale filaments, this group sample will map the large-scale structure of the local universe.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2018

First-Principle Dynamic Electro-Thermal Numerical Model of a Scanning Radiometer for Earth Radiation Budget Applications

Low Earth Observing instruments that are used to monitor the incoming solar and outgoing long wave radiation have been a crucial part of studying the Earth’s radiation budget for the past three decades. These instruments go through several robust design phases followed by vigorous ground calibration campaigns to set their baseline characterization spectrally, spatially, temporally and radiometrically. The knowledge from building and calibrating these instruments has aided in technology advancements and the need for developing more accurate instruments has increased. In order to understand the on-ground instrument performance, NASA Langley Research Center has partnered with the Thermal Radiation Group of Virginia Tech to develop a first-principle, dynamic, electrothermal, numerical model of a scanning radiometer that can be used to enhance the interpretation of an Earth radiation budget-like instrument on orbit. This paper will summarize the current efforts of developing this high-fidelity end-to-end model and also highlight how it can be applied to an Earth radiation budget instrument.

Ashraf, Anum Rauf Bark↗
DOE OSTI2018

Roadmap of ultrafast x-ray atomic and molecular physics

X-ray free-electron lasers (XFELs) and table-top sources of x-rays based upon high harmonic generation (HHG) have revolutionized the field of ultrafast x-ray atomic and molecular physics, largely due to an explosive growth in capabilities in the past decade. XFELs now provide unprecedented intensity (10 20 W cm -2 ) of x-rays at wavelengths down to ~1 Ångstrom, and HHG provides unprecedented time resolution (~50 attoseconds) and a correspondingly large coherent bandwidth at longer wavelengths. For context, timescales can be referenced to the Bohr orbital period in hydrogen atom of 150 attoseconds and the hydrogen-molecule vibrational period of 8 femtoseconds; wavelength scales can be referenced to the chemically significant carbon K-edge at a photon energy of ~280 eV (44 Ångstroms) and the bond length in methane of ~1 Ångstrom. With these modern x-ray sources one now has the ability to focus on individual atoms, even when embedded in a complex molecule, and view electronic and nuclear motion on their intrinsic scales (attoseconds and Ångstroms). These sources have enabled coherent diffractive imaging, where one can image non-crystalline objects in three dimensions on ultrafast timescales, potentially with atomic resolution. The unprecedented intensity available with XFELs has opened new fields of multiphoton and nonlinear x-ray physics where behavior of matter under extreme conditions can be explored. The unprecedented time resolution and pulse synchronization provided by HHG sources has kindled fundamental investigations of time delays in photoionization, charge migration in molecules, and dynamics near conical intersections that are foundational to AMO physics and chemistry. This roadmap coincides with the year when three new XFEL facilities, operating at Ångstrom wavelengths, opened for users (European XFEL, Swiss-FEL and PAL-FEL in Korea) almost doubling the present worldwide number of XFELs, and documents the remarkable progress in HHG capabilities since its discovery roughly 30 years ago, showcasing experiments in AMO physics and other applications. Here in this paper, we capture the perspectives of 17 leading groups and organize the contributions into four categories: ultrafast molecular dynamics, multidimensional x-ray spectroscopies; high-intensity x-ray phenomena; attosecond x-ray science.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Verification of nonperturbative guiding center theory in symmetric fields

We verify a recently-developed nonperturbative guiding center formalism to charged particle dynamics in fields with two-parameter continuous symmetry groups. This entails finding exact constants of motion, valid in the nonperturbative regime, that agree with Kruskal’s adiabatic invariant series to all orders in the perturbative regime, when the field scale length is large compared with a typical gyroradius. We demonstrate that the nonperturbative guiding center model makes exact predictions in these cases, even though it eliminates the cyclotron timescale, thereby establishing a theoretical baseline for performance of the nonperturbative formalism.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Implementation and evaluation of modified dynamic conformal arc (MDCA) technique for lung SBRT patients following RTOG protocols

To implement modified dynamic conformal arc (MDCA) technique and Radiation Therapy Oncology Group (RTOG) protocols in our clinic for stereotactic body radiation therapy (SBRT) treatment of patients with Stage I/II non–small cell lung cancer. Five patients with non–small cell lung cancer have been treated with SBRT. All the patients were immobilized using CIVCO Body Pro-Lok system and scanned using GE 4-slice computed tomography. The MDCA technique that was previously published was adopted as our planning technique, and RTOG protocols for the lung SBRT were followed. The patients were treated on Novalis Tx system with cone-beam computed tomography imaging guidance. All the patient plans passed the RTOG criteria. The conformal index ranges from 0.99 to 1.12 for the planning target volume, and the biological equivalent dose for the planning target volume is overall 100 Gy. Critical structures (lung, spinal cord, brachial plexus, skin, and chest wall) also meet RTOG protocols or published data. A 6-month follow-up of one of the patients shows good local disease control. We have successfully implemented the MDCA technique into our clinic for the lung SBRT program. It shows that the MDCA is useful and efficient for the lung SBRT planning, with the plan quality meeting the RTOG protocols.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2020

Dynamic Bottlebrush Polymer Networks: Self-Healing in Super-Soft Materials

Here, we introduce a design strategy to expand the range of accessible mechanical properties in covalent adaptable networks (CANs) using bottlebrush polymer building blocks. Well-defined bottlebrush polymers with rubbery poly(4-methylcaprolactone) side-chains were crosslinked in formulations that include a bislactone and strong Lewis acid (tin ethylhexanoate). The resulting materials exhibit tunable stress relaxation rates at elevated temperatures (160–180 °C) due to dynamic ester crosslinks that undergo transesterification with residual hydroxy groups. Varying the crosslinker loading or bottlebrush backbone degree of polymerization yields predictable low-frequency shear moduli ca. 10–100 kPa, well below values typical of linear polymer CANs (1 MPa). These extensible networks can be stretched to strains as large as 350% before failure and undergo efficient self-healing to recover >85% of their original toughness upon repeated fracture and melt processing. In summary, molecular architecture creates new opportunities to tailor the mechanical properties of CANs in ways that are otherwise difficult to achieve.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Diverse and divergent protein post-translational modifications in two growth stages of a natural microbial community

Detailed characterization of posttranslational modifications (PTMs) of proteins in microbial communities remains a significant challenge. Here we directly identify and quantify a broad range of PTMs (hydroxylation, methylation, citrullination, acetylation, phosphorylation, methylthiolation, S-nitrosylation and nitration) in a natural microbial community from an acid mine drainage site. Approximately 29% of the identified proteins of the dominant Leptospirillum group II bacteria are modified, and 43% of modified proteins carry multiple PTM types. Most PTM events, except S-nitrosylations, have low fractional occupancy. Notably, PTM events are detected on Cas proteins involved in antiviral defense, an aspect of Cas biochemistry not considered previously. Further, Cas PTM profiles from Leptospirillum group II differ in early versus mature biofilms. PTM patterns are divergent on orthologues of two closely related, but ecologically differentiated, Leptospirillum group II bacteria. Our results highlight the prevalence and dynamics of PTMs of proteins, with potential significance for ecological adaptation and microbial evolution.

Li, Zhou↗
DOE OSTI2022

The solution structures and relative stability constants of lanthanide–EDTA complexes predicted from computation

Ligand selectivity to specific lanthanide (Ln) ions is key to the separation of rare earth elements from each other. Ligand selectivity can be quantified with relative stability constants (measured experimentally) or relative binding energies (calculated computationally). The relative stability constants of EDTA (ethylenediaminetetraacetic acid) with La 3+ , Eu 3+ , Gd 3+ , and Lu 3+ were predicted from relative binding energies, which were quantified using electronic structure calculations with relativistic effects and based on the molecular structures of Ln–EDTA complexes in solution from density functional theory molecular dynamics simulations. The protonation state of an EDTA amine group was varied to study pH ~7 and ~11 conditions. Further, simulations at 25 °C and 90 °C were performed to elucidate how structures of Ln–EDTA complexes varying with temperature are related to complex stabilities at different pH conditions. Relative stability trends are predicted from computation for varying Ln 3+ ions (La, Eu, Gd, Lu) with a single ligand (EDTA at pH ~11), as well as for a single Ln 3+ ion (La) with varying ligands (EDTA at pH ~7 and ~11). Changing the protonation state of an EDTA amine site significantly changes the solution structure of the Ln–EDTA complex resulting in a reduction of the complex stability. As a result, increased Ln–ligand complex stability is correlated to reduced structural variations in solution upon an increase in temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Molecular insights into CO 2 -to-bicarbonate transformation in functionalized anion exchange ionomers for electrochemical separations

Bipolar membrane (BPM) electrochemical processes are a promising platform for carbon dioxide (CO 2 ) separations, but the molecular level thermodynamic and kinetic understanding of CO 2 -to-bicarbonate (HCO 3 − ) transformation remain poorly understood. This study employs a multiscale computational approach to systematically explore the adsorption and reactive transformation of CO 2 in five anion exchange ionomer systems. Classical molecular dynamics (MD) simulation results demonstrate that polymers with imidazolium groups significantly reduce CO 2 diffusion and enhance (OH − )–CO 2 interactions due to stronger electrostatic and π-interactions. Compared to the commonly used quaternary ammonium ionomers, imidazolium-functionalized ionomers show improved CO 2 proximity and interaction strength. Ab initio MD and density functional theory (DFT) calculations reveal that the benzyl-substituted imidazolium (IM-Ben) substantially reduces the energy barrier for HCO 3 − formation (∼72 meV lower) compared to the alkyl-substituted IM-nBu, while also mitigating imidazolium deprotonation under moderate hydration conditions. Transition state analysis shows IM-Ben forms more extensive hydrogen-bonding networks, which stabilize the transition state structure and contribute to a lower energy barrier for bicarbonate formation. These findings highlight the advantage of the adjacent benzyl moiety in enabling efficient CO 2 -to-bicarbonate transformation via hydrated hydroxide ion counterions, offering mechanistic insights and clear molecular design principles for optimizing anion exchange ionomers at bipolar membrane interfaces for electrochemical CO 2 separation applications.

Bipolar membranes, Reactive transformation of CO2,↗
DOE OSTI2014

Hydration of non-polar anti-parallel β-sheets

In this work we focus on anti-parallel β-sheets to study hydration of side chains and polar groups of the backbone using all-atom molecular dynamics simulations. We show that: (i) water distribution around the backbone does not depend significantly on amino acid sequence, (ii) more water molecules are found around oxygen than nitrogen atoms of the backbone, and (iii) water molecules around nitrogen are highly localized in the planed formed by peptide backbones. To study hydration around side chains we note that anti-parallel β-sheets exhibit two types of cross-strand pairing: Hydrogen-Bond (HB) and Non-Hydrogen-Bond (NHB) pairing. We show that distributions of water around alanine, leucine, and valine side chains are very different at HB compared to NHB faces. For alanine pairs, the space between side chains has a higher concentration of water if residues are located in the NHB face of the β-sheet as opposed to the HB face. For leucine residues, the HB face is found to be dry while the space between side chains at the NHB face alternates between being occupied and non-occupied by water. Surprisingly, for valine residues the NHB face is dry, whereas the HB face is occupied by water. We postulate that these differences in water distribution are related to context dependent propensities observed for β-sheets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions

A novel approach to strongly contracted N-electron valence perturbation theory (SC-NEVPT2) as a means of describing dynamic electron correlation for quantum chemical density matrix renormalization group (DMRG) calculations is presented. In this approach the strongly contracted perturber functions are projected onto a renormalized Hilbert space. Compared to a straightforward implementation of SC-NEVPT2 with DMRG wavefunctions, the computational scaling and storage requirements are reduced. This favorable scaling opens up the possibility of calculations with larger active spaces. A specially designed renormalization scheme ensures that both the electronic ground state and the perturber functions are well represented in the renormalized Hilbert space. Test calculations on the N{sub 2} and [Cu{sub 2}O{sub 2}(en){sub 2}]{sup 2+} demonstrate some key properties of the method and indicate its capabilities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Excitation and dissociation of molecules by femtosecond IR laser radiation in the gas phase and on dielectric surfaces

This paper presents an overview of early studies and new experimental data on the effect of near-IR (0.8-1.8 {mu}m) and mid-IR (3.3-5.8 {mu}m) intense femtosecond (130-350 fs) laser pulses on polyatomic molecules in the gas phase and on the surface of substrates. We examine the vibrational dynamics of nine molecules containing a C=O chromophore group, which are initiated by resonance femtosecond IR laser radiation at a wavelength of {approx}5 {mu}m, and report measured characteristic times of intramolecular vibrational redistribution. The characteristic time of molecules containing a single C=O group lies in the range 2.4-20 ps and that of the Fe(CO){sub 5} and Cr(CO){sub 6} molecules lies in the nanosecond range ({approx}1.0 and {approx}1.5 ns, respectively). Carbon structures have been observed for the first time to result from the decomposition of (CF{sub 3}){sub 2}CCO molecules on the surface of metal fluorides under the effect of femtosecond IR laser radiation in the wavelength range 3.3-5.4 {mu}m with no gas-phase decomposition of the molecules. (extreme light fields and their applications)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗