Search NASA⌕ Search

SEARCH · Search NASA

Results for “atomic chains”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Resonant structure of 18 Na and the N = 8 shell

The resonant structure of the proton-unbound nucleus 18 Na has been studied via knockout reactions of a 20 Mg beam on a 9 Be target. Three resonant states in 18 Na are identified through the invariant-mass reconstruction of 17 Ne+1⁢𝑝 events, including the 1$^−_1$ ground state with one-proton decay energy of 1.38(2) MeV. In comparison with the low-lying states in the mirror neutron-rich nucleus 18 N, the 1$^−_1$ ground state and 2$^−_1$ excited state with 𝜋⁢(1⁢𝑑 5/2 ) 3 ⊗ 𝜈⁢1⁢𝑝 1/2 configurations in 18 Na likely correspond to different proton seniorities, 𝜈=3 and 1, respectively, while the 0$^−_1$ and 1$^−_2$ states with 𝜋⁢(1⁢𝑑 5/2 ) 2⁢ (2⁢𝑠 1/2 ) ⊗ 𝜈⁢1⁢𝑝 1/2 configuration show obvious Thomas-Ehrman shifts. With the more-precise atomic mass of 18 Na, the one-neutron separation energy 𝑆𝑛⁡( 19 Na)=20.31⁢(2)⁢MeV is derived. Based on the systematics of the differences in experimental one-neutron separation energy in the isotopic chains from 𝑍=9 to 12, the shell effects at 𝑁=8 for proton-rich nuclei are discussed.

energy levels↗
DOE OSTI2021

MCNP Intrinsic Source Constructor (MISC): A User’s Guide

The MCNP Intrinsic Source Constructor (MISC) facilitates the construction of MCNP source definition cards for radioactive materials. Given a material nuclide specification, either weight or atom fractions of those nuclides, and either a weight or atom density of the material, MISC will construct the source spectrum distribution of a specified particle type. MISC also calculates the absolute number of particles emitted per second per unit mass or volume. Furthermore, if decay chain information is available in the data sets selected by the user, the initial isotopes specified by the user can be approximately decayed to the resulting isotopes after a specified amount of time.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Energizing Robust Sulfur/Lithium Electrochemistry via Nanoscale-Asymmetric-Size Synergism

Sluggish redox kinetics and dendrite growth perplex the fulfillment of efficient electrochemistry in lithium–sulfur (Li–S) batteries. The complicated sulfur phase transformation and sulfur/lithium diversity kinetics necessitate an all-inclusive approach in catalyst design. Herein, a compatible mediator with nanoscale-asymmetric-size configuration by integrating Co single atoms and defective CoTe 2–x (Co SA -CoTe 2–x @NHCF) is elaborately developed for regulating sulfur/lithium electrochemistry synchronously. Substantial electrochemistry and theoretical analyses reveal that CoTe 2–x exhibits higher catalytic activity in long-chain polysulfide transformation and Li 2 S decomposition, while monodispersed Co sites are more effective in boosting sulfur reduction kinetics to regulate Li 2 S deposition. Such cascade catalysis endows Co SA -CoTe 2–x @NHCF with the all-around service of “trapping-conversion-recuperation” for sulfur species during the whole redox reaction. Furthermore, it is demonstrated by in situ transmission electron microscopy that initially formed electronic-conductive Co and ionic-conductive Li 2 Te provide sufficient lithiophilic sites to regulate homogeneous Li plating and stripping with markedly suppressed dendrite growth. Consequently, by coupling the Co SA -CoTe 2–x @NHCF interlayer and Li@Co SA -CoTe 2–x @NHCF anode, the constructed Li–S full batteries deliver superior cycling stability and rate performance, and the flexible pouch cell exhibits stable cycling performance at 0.3 C. In conclusion, the gained insights into the synergistic effect of asymmetric-size structures pave the way for the integrated catalyst design in advanced Li–S systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural basis for catalysis by human lipoyl synthase

Abstract Lipoic acid is an essential cofactor in five mitochondrial multiprotein complexes. In each complex, it is tethered in an amide linkage to the side chain of a conserved lysyl residue on a lipoyl carrier protein or lipoyl domain to afford the lipoyl cofactor. Lipoyl synthase catalyzes the last step in the biosynthesis of the lipoyl cofactor, the addition of two sulfur atoms to carbons 6 and 8 of an octanoyllysyl residue of the H protein, the lipoyl carrier protein of the glycine cleavage system. Lipoyl synthase, a member of the radical S-adenosylmethionine superfamily, contains two [Fe 4 S 4 ] clusters, one of which is sacrificed during catalysis to supply the appended sulfur atoms. Herein, we use X-ray crystallography to characterize several stages in lipoyl synthase catalysis and present a structure of an intermediate wherein the enzyme is cross-linked to the H protein substrate through a 6-mercaptooctanoyl ligand to a [Fe 3 S 4 ] cluster.

Science & Technology - Other Topics↗
DOE OSTI2024

Multiscale approaches for optimizing the impact of strain on Na-ion battery cycle life

Abstract The high costs and geopolitical challenges inherent to the lithium-ion (Li-ion) battery supply chain have driven a rising interest in the development of sodium-ion (Na-ion) batteries as a potential alternative. Unfortunately, the larger ionic radius of Na limits the reversibility of cycling because of the extensive atomic rearrangements that accompany Na-ion insertion, which in turn limit diffusion and charging speed, and lead to rapid degradation of the electrodes. The Center for Strain Optimization for Renewable Energy (STORE) was established to address these challenges and develop new electrode materials for Na-ion cells. This article discusses the current state-of-the-art materials used in Na-ion cells and several directions that STORE believes are critical to understand and control the structural and volumetric changes during the reversible (de)insertion of large cations. Graphical abstract Highlights Understanding the fundamental way materials respond to localized strains at the atomic length-scale is a critical first step in the development of highly reversible, long cycle life, Na-ion insertion hosts. This perspective explores a variety of methods that can be employed to mitigate the detrimental effects of large strain. The insights gained from these investigations should help lay the foundation for the creation of more economical and sustainable batteries that could have immediate impact on global energy infrastructure. Discussion Although there is near universal agreement that electrochemical energy storage must be an integral part of a green-energy future, there is less agreement about how to reduce the cost of energy storage. Replacing high-cost lithium-ion cells with lower-cost sodium-ion batteries is one option frequently considered in future energy models, but the details of what can be achieve with optimized sodium cell performance remains unclear. Here we posit that developing methods to mitigating strain on the electrode particle length scale is a key factor for achieving long-cycle-life sodium-ion batteries. Mitigating strain on the atomic scale suppress electrode-level volume change. Allowing for fast cycling in materials without the problems of electrode cracking or delamination. We further posit that understanding volume change in sodium-ion electrodes at a fundamental level will lead to the designing new sodium-ion electrode materials that will allow for efficient, stable, lower-cost energy storage.

Brady, Michael J.↗
DOE OSTI2024

Polyolefin melt-phase effects on alkane hydrogenolysis over Pt catalysts

Supported transition metal catalyzed, chemical upcycling of polyolefins by hydrogenolysis typically occurs in a polymer melt phase at elevated temperatures (T > 200 ºC). Currently, the impact of the melt phase on the catalytic activity and selectivity of the transition metal is largely unknown. Herein, we use a hybrid quantum mechanical/molecular mechanical (QM/MM) approach to investigate the melt-phase effects on the adsorption free energy (∆∆G$^{gas→liq}_{Adsorbate}$) of atomic hydrogen, 12 hydrocarbon molecules, and 4 transition states in the hydrogenolysis mechanism of butane on a Pt(111) catalyst surface at 573 K in the presence of a polyethylene surrogate melt consisting of C 36 H 74 chains. The smallest and largest endergonic melt phase effects, (∆∆G$^{gas→liq}_{Adsorbate}$), belong to hydrogen (0.045 eV) and butane (1.357 eV). Altogether, we find melt-phase effects are significant and change the activity of transition metal catalysts. Beyond an overall reduced adsorption strength, elementary surface reactions are also affected by the melt phase.

Pt catalysis↗
DOE OSTI2019

Elaboration of Aggregated Polysulfide Phases: From Molecules to Large Clusters and Solid Phases

With the increasing strategies aimed at repressing shuttle problems in the lithium–sulfur battery, dissolved contents of polysulfides are significantly reduced. Except for solid-state Li 2 S 2 and Li 2 S, aggregated phases of polysulfides remain unexplored, especially in well confined cathode material systems. Here, we report a series of nanosize polysulfide clusters and solid phases from an atomic perspective. The calculated phase diagram and formation energy evolution process demonstrate their stabilities and cohesive tendency. It is interesting to find that Li 2 S 6 can stay in the solid state and contains short S 3 chains, further leading to the unique stability and dense structure. Simulated electronic properties indicate reduced band gaps when polysulfides are aggregated, especially for solid phase Li 2 S 6 with a band gap as low as 0.47 eV. In conclusion, their dissolution behavior and conversion process are also investigated, which provides a more realistic model and gives further suggestions on the future design of the lithium–sulfur battery.

25 ENERGY STORAGE↗
DOE OSTI2024

Electrolyte–Electrocatalyst Interfacial Effects of Polymeric Materials for Tandem CO 2 Capture and Conversion Elucidated Using In Situ Electrochemical AFM

Integrating CO 2 capture and electrochemical conversion has been proposed as a strategy to reduce the net energy required for CO 2 regeneration in traditional CO 2 capture and conversion schemes and can be coupled with carbon-free renewable electricity. Polyethylenimine (PEI)-based materials have been previously studied as CO 2 capture materials and can be integrated in these reactive capture processes. PEI-based electrolytes have been found to significantly increase the CO 2 loading, and impact selectivity and rate of product formation when compared to the conventional aqueous electrolytes. However, the influence of these materials at the catalyst–electrode interface is currently not well understood. In this study, PEI-based electrolytes were prepared and their impact on the morphology of a silver electrode performing electrochemical CO 2 reduction (CO 2 R) was studied using in situ electrochemical atomic force microscopy (EC-AFM). The presence of PEI on the electrode surface could be distinguished based on nanomechanical properties (DMT modulus), and changes were observed as negative polarization was applied, revealing a reorganization of the PEI chains due to electrostatic interactions. These changes were impacted by the electrolyte composition, including the addition of supporting electrolyte KHCO 3 salt, as well as CO 2 captured by the PEI-based electrolyte, which minimized the change in surface mechanical properties and degree of PEI alignment on the electrode surface. The changes in surface mechanical properties were also dependent on the PEI polymer length, with higher molecular weight PEI showing different reconfiguration than the shorter polymer brushes. The study highlights that the choice of polymer material, the electrolyte composition, and CO 2 captured impact the nearelectrode environment, which has implications for CO 2 R, and presents EC-AFM as a new tool that can be used to probe the dynamic behavior of these interfaces during electrocatalysis.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Performance of Loran-C chains relative to UTC

The long term performance of the eight Loran-C chains in terms of the Coordinated Universal Time (UTC) of the U.S. Naval Observatory (USNO) and the use of the Loran-C navigation system to maintain the user's clock to a UTC scale, are examined. The atomic time (AT) scale and the UTC of several national laboratories and observatories relative to the international atomic time (TAI) are presented. In addition, typical performance of several NASA tracking station clocks, relative to the USNO master clock, is also presented. Recent revision of the Coordinated Universal Time (UTC) by the International Radio Consultative Committee (CCIR) is given in an appendix.

Chi, A. R.↗
NASA NTRS1984

Moisture dependence of positron annihilation spectra in nylon-6

Positron annihilation time spectra have been measured in nylon-6 samples as a function of their moisture content. The measured average long life component lifetime values are: 1722 + or - 47 ps (dry), 1676 + or - 40 ps (14.6 percent saturation value), 1719 + or - 26 ps (29.3 percent saturation value), 1720 + or - 35 ps (50 percent of saturation value), 1857 + or - 35 ps (78.1 percent saturation value), and 1936 + or - 57 ps (saturated). It appears that nylon-6 has a special affinity for water at low concentration levels where H2O molecules enter between the (C = O - H-N) chemical bonds between nylon molecular chains. As the water concentration increases beyond a critical level, nylon-6 specimens start trapping H2O molecules in other bond sites or potential wells. The trapped water increases the free volume in the test specimens and reduces Ps atom formation as well as its subsequent decay rate.

Singh, J. J.↗
NASA NTRS2017

Deep K-Band Observations of TMC-1 with the Green Bank Telescope: Detection of HC7O, Nondetection of HC11N, and a Search for New Organic Molecules

The 100-meter Robert C. Byrd Green Bank Telescope K-band (KFPA) receiver was used to perform a high-sensitivity search for rotational emission lines from complex organic molecules in the cold interstellar medium toward TMC-1 (Taurus Molecular Cloud - cyanopolyyne peak), focussing on the identification of new carbon-chain-bearing species as well as molecules of possible prebiotic relevance. We report a detection of the carbon-chain oxide species HC7O and derive a column density of (7.8 plus or minus 0.9) times 10 (sup 11) per square centimeter. This species is theorized to form as a result of associative electron detachment reactions between oxygen atoms and C7H minus, and/or reaction of C6H2 plus with CO (followed by dissociative electron recombination). Upper limits are given for the related HC6O, C6O, and C7O molecules. In addition, we obtained the first detections of emission from individual (sup 13) C isotopologues of HC7N, and derive abundance ratios HC7N/HCCCC (sup 13) CCCN equal to 110 plus or minus 16 and HC7N/HCCCC (sup 13) CCCN equal to 96 plus or minus 11, indicative of significant (sup 13) C depletion in this species relative to the local interstellar elemental (sup 12) C divided by (sup 13) C ratio of 60-70. The observed spectral region covered two transitions of HC11N, but emission from this species was not detected, and the corresponding column density upper limit is 7.4 times 10 (sup 10) per square centimeter (at 95 percent confidence). This is significantly lower than the value of 2.8 times 10 (sup 11) per square centimeter previously claimed by Bell et al. and confirms the recent nondetection of HC11N in TMC-1 by Loomis et al. Upper limits were also obtained for the column densities of malononitrile and the nitrogen heterocycles quinoline, isoquinoline, and pyrimidine.

ISM: abundances, ISM: lines and bands, ISM: molecu↗
DOE OSTI2023

Thermal Scattering Law Data Development for Paraffin Wax

Paraffin wax is often used as a nuclear moderator to slow down the fast neutrons in experimental critical assemblies [1]. It is a colorless and soft solid material that consists primarily of straight-chain alkanes (n-alkanes), which are hydrocarbons with the general formula CnH2n+2 [2-3]. The length of the hydrocarbon chain ranges from C20 to C30 and higher [2]. It is distinguished by its solid state at room temperature and begins to melt above approximately 310 K [4]. Paraffin wax is a commonly employed substance in the manufacture of shielding. One of its noteworthy characteristics is its ability to effectively absorb the neutrons. Also, it possesses a high macroscopic cross section, which enables it to efficiently moderate neutrons. As a result, paraffin wax is extensively utilized in various applications where moderation and shielding of neutrons are needed. For simulations, it is necessary to evaluate its thermal scattering law (TSL) and cross sections. Computationally, classical molecular dynamics (CMD) simulations provide the capability of simulating atomic details. For example, several unary, binary, and few multi component mixtures have been investigated of the paraffin model by using molecular dynamics simulations [5-12]. An assessment of thermal neutron scattering in a heavy paraffinic oil treated both as a solid and a viscous fluid containing 25% linear branched paraffin (C30H62), 35% one ring cycloalkane (C30H60), 15% two rings cycloalkane (C30H58), and 25% aromatic (C30H60) chains has been studied using CMD simulations for producing TSL data [13]. Nevertheless, there is lack of TSL and cross section data for paraffin wax as most of the reported analyses focus on the unary and binary mixture of n-alkanes, which is not consistent with actual paraffin wax [2]. In this work, we applied the equilibrium CMD simulations technique to explore the structure and dynamical properties of wax, which are fundamental input to calculate the TSL. A paraffin wax system was modeled using the CMD code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) [14-15] with the semi-empirical COMPASS [16] force field. The density of state (DOS) was calculated from the normalized velocity autocorrelation function (VACF), which is the Fourier transform of the normalized VACF. The DOS was used for the calculation of the TSL and thermal scattering cross sections. The paraffin wax atomic system was constructed by using the MedeA material design platform [17], and was benchmarked using available properties (i.e., density, bond lengths, angles, diffusivity, and viscosity).

Nuclear Criticality Safety Program (NCSP)↗
DOE OSTI2018

H2 roaming chemistry and the formation of H3+ from organic molecules in strong laser fields

Roaming mechanisms, involving the brief generation of a neutral atom or molecule that stays in the vicinity before reacting with the remaining atoms of the precursor, are providing valuable insights into previously unexplained chemical reactions. Here in this paper, the mechanistic details and femtosecond time-resolved dynamics of H 3 + formation from a series of alcohols with varying primary carbon chain lengths are obtained through a combination of strong-field laser excitation studies and ab initio molecular dynamics calculations. For small alcohols, four distinct pathways involving hydrogen migration and H 2 roaming prior to H 3 + formation are uncovered. Despite the increased number of hydrogens and possible combinations leading to H 3 + formation, the yield decreases as the carbon chain length increases. The fundamental mechanistic findings presented here explore the formation of H 3 +, the most important ion in interstellar chemistry, through H 2 roaming occurring in ionic species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Peptoid-based membrane-mimetic two dimensional nanomaterials

This paper presents a review of membrane-mimetic two dimensional (2D) nanomaterials assembled from sequence-defined, diblock-like peptoids through an evaporation-induced crystallization method. Similar to those associated with cell membranes, these peptoid-based nanomembranes exhibit thicknesses in the 3.5 - 5.6 nm range, spontaneous assembly at interfaces, thickness variations in response to changes in Na+ concentrations, and the ability to self-repair. Moreover, they are highly stable, free-standing, and atomically ordered. Both experimental and simulations studies showed that these nanomembranes were formed through an anisotropic formation process. We further demonstrated the incorporation and patterning of a broad range of functional groups within peptoid membranes through large side-chain diversity and/or co-crystallization approaches. By tuning the peptoid hydrophobic domains which determine the stability of nanomembranes, we demonstrated the assembly of single-walled crystalline nanotubes through folding peptoid-based 2D nanomaterials. Given peptoids are biocompatible and easy to synthesize, we anticipate this new class of peptoid-based 2D nanomaterials will provide a robust platform for development of biomimetic materials tailored to specific applications.

Chen, Chunlong↗
DOE OSTI2018

Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI

Ga-exchanged H-MFI zeolites are highly active for the dehydrogenation of light alkanes; however, both the nature of the active gallium species and the associated dehydrogenation mechanism have been difficult to establish. In this study, we examine the activity of Ga species in Ga/H-MFI by calculating the free energy landscapes on which all reactions occur. To this end, we use a hybrid quantum mechanics/molecular mechanics model for all electronic structure calculations. Quantum chemical calculations were carried out with a range-corrected functional and a good representation of dispersive interactions. The molecular mechanics part of our approach captures the long-range effects of Coulombic and dispersive interactions due to atoms in the extended framework. The rate-determining TS (RDTS) is identified by analysis of the free energy landscape for each mechanism, using the energetic span model. Our analysis reveals that, for reduced Ga/H-MFI, univalent and divalent gallium hydrides, [GaH 2 ] + and [GaH] 2+ , respectively, are more active for ethane dehydrogenation in comparison to H + sites and Ga + sites. [GaH] 2+ sites consistently emerge as the most active sites for light alkane dehydrogenation, providing significant enthalpic stabilization to C-H cleavage TSs via alkyl and carbenium dehydrogenation routes. In contrast, carbenium-like C-H cleavage TSs occurring on Brønsted acid sites are enthalpically less favorable due to their limited electronic interactions with framework O atoms and H + sites. Activation enthalpy barriers for dehydrogenation determined using the energetic span analysis are in good agreement with those measured experimentally. Accounting for entropy of activation reveals that constrained TSs become less favorable in free energy with increasing chain length. Here, we also find that an increase in enthalpic favorability of the alkyl mechanism is observed with increasing chain length for the TS responsible for the second C-H cleavage step leading to alkene formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

On time scales and time synchronization using LORAN-C as a time reference signal

The long term performance of the eight LORAN-C chains is presented in terms of the Coordinated Universal Time (UTC) of the U.S. Naval Observatory (USNO); and the use of the LORAN-C navigation system for maintaining the user's clock to a UTC scale is described. The atomic time scale and the UTC of several national laboratories and observatories relative to the international atomic time are reported. Typical performance of several NASA tracking station clocks, relative to the USNO master clock, is also presented.

Chi, A. R.↗
DOE OSTI2021

Microscopic characterization of Ising conformal field theory in Rydberg chains

Rydberg chains provide an appealing platform for probing conformal field theories (CFTs) that capture universal behavior in a myriad of physical settings. Focusing on a Rydberg chain at the Ising transition separating charge density wave and disordered phases, we establish a detailed link between microscopics and low-energy physics emerging at criticality. Here, we first construct lattice incarnations of primary fields in the underlying Ising CFT including chiral fermions, a nontrivial task given that the Rydberg chain Hamiltonian does not admit an exact fermionization. With this dictionary in hand, we compute correlations of microscopic Rydberg operators, paying special attention to finite, open chains of immediate experimental relevance. We further develop a method to quantify how second-neighbor Rydberg interactions tune the sign and strength of four-fermion couplings in the Ising CFT. Finally, we determine how the Ising fields evolve when four-fermion couplings drive an instability to Ising tricriticality. Our results pave the way to a thorough experimental characterization of Ising criticality in Rydberg arrays and can inform the design of novel higher-dimensional phases based on coupled critical chains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗