Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “INTERMEDIATE STATE”

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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Direct Imaging of Antiferromagnet-Ferromagnet Phase Transition in van der Waals Antiferromagnet CrSBr

The advent of van der Waals (vdW) ferromagnetic (FM) and antiferromagnetic (AFM) materials offers unprecedented opportunities for spintronics and magneto-optic devices. Combining magnetic Kerr microscopy and density functional theory calculations, the AFM-FM transition is investigated and a surprising abnormal magneto-optic anisotropy in vdW CrSBr associated with different magnetic phases (FM, AFM, or paramagnetic state) is discovered. This unique magneto-optic property leads to different anisotropic optical reflectivity from different magnetic states, permitting direct imaging of the AFM Néel vector orientation and the dynamic process of the AFM-FM transition within a magnetic field. Using Kerr microscopy, not only the domain nucleation and propagation process is imaged but also the intermediate spin-flop state in the AFM-FM transition is identified. In conclusion, the unique magneto-optic property and clear identification of the dynamics process of the AFM-FM phase transition in CrSBr demonstrate the promise of vdW magnetic materials for future spintronic technology.

36 MATERIALS SCIENCE↗
DOE OSTI2026

From diamond to BC8 to simple cubic and back: Kinetic pathways to post-diamond carbon phases from metadynamics

Understanding the kinetic pathways connecting carbon polymorphs at multimegabar pressures remains a major unsolved problem in high-pressure physics. Here, we provide insights into the long-standing question of BC8 formation and stability by combining a state-of-the-art SNAP machine-learning interatomic potential with enhanced sampling via metadynamics, enabling direct access to transition mechanisms far beyond the reach of standard molecular dynamics. Our simulations show that carbon phase transformations are intrinsically complex, proceeding through multiple intermediate disordered and crystalline states governed by nontrivial kinetic ordering. We determine the upper pressure limit for BC8 formation and reveal that hexagonal diamond transforms to BC8 faster than cubic diamond—an unexpected and experimentally testable prediction. We also identify a 𝑃⁢222 carbon phase that becomes competitive with diamond and simple cubic above 1.8 TPa, and we demonstrate that BC8 may be quenched to ambient conditions at moderate temperatures. Altogether, these results establish a general and transferable framework for resolving kinetic pathways in solid-solid phase transitions and provide physical insights into carbon's complex high-pressure landscape.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Imaging Spatial Correlations of Rydberg Excitations in Cold Atom Clouds

We use direct spatial imaging of cold {sup 85}Rb Rydberg atom clouds to measure the Rydberg-Rydberg correlation function. The results are in qualitative agreement with theoretical predictions [F. Robicheaux and J. V. Hernandez, Phys. Rev. A 72, 063403 (2005)]. We determine the blockade radius for states 44D{sub 5/2}, 60D{sub 5/2}, and 70D{sub 5/2} and investigate the dependence of the correlation behavior on excitation conditions and detection delay. Experimental data hint at the existence of long-range order.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

A Computational Study of RNA Tetraloop Thermodynamics, Including Misfolded States

An important characteristic of RNA folding is the adoption of alternative configurations of similar stability, often referred to as misfolded configurations. These configurations are considered to compete with correctly folded configurations, although their rigorous thermodynamic and structural characterization remains elusive. Tetraloop motifs found in large ribozymes are ideal systems for an atomistically detailed computational quantification of folding free energy landscapes and the structural characterization of their constituent free energy basins, including nonnative states. In this work, we studied a group of closely related 10-mer tetraloops using a combined parallel tempering and metadynamics technique that allows a reliable sampling of the free energy landscapes, requiring only knowledge that the stem folds into a canonical A-RNA configuration. Here we isolated and analyzed unfolded, folded, and misfolded populations that correspond to different free energy basins. We identified a distinct misfolded state that has a stability very close to that of the correctly folded state. This misfolded state contains a predominant population that shares the same structural features across all tetraloops studied here and lacks the noncanonical A-G base pair in its loop portion. Further analysis performed with biased trajectories showed that although this competitive misfolded state is not an essential intermediate, it is visited in most of the transitions from unfolded to correctly folded states. Moreover, the tetraloops can transition from this misfolded state to the correctly folded state without requiring extensive unfolding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Coexisting charge and magnetic orders in the dimer-chain iridate Ba 5 AlIr 2 O 11

In this paper, we have synthesized and studied single-crystal Ba 5 AlIr 2 O 11 that features dimer chains of two inequivalent octahedra occupied by tetravalent Ir 4+ (5d 5 ) and pentavalent Ir 5+ (5d 4 ) ions, respectively. Ba 5 AlIr 2 O 11 is a Mott insulator that undergoes a subtle structural phase transition near T S =210K and a magnetic transition at T M =4.5K; the latter transition is surprisingly resistant to applied magnetic fields μ o H≤12T but more sensitive to modest applied pressure (dT M /dp ≈ +0.61K/GPa). All results indicate that the phase transition at T S signals an enhanced charge order that induces electrical dipoles and strong dielectric response near T S . It is clear that the strong covalency and spin-orbit interaction (SOI) suppress double exchange in Ir dimers and stabilize a novel magnetic state that is neither S=3/2 nor J=1/2, but rather lies in an “intermediate” regime between these two states. Finally, the novel behavior of Ba 5 AlIr 2 O 11 therefore provides unique insights into the physics of SOI along with strong covalency in competition with double-exchange interactions of comparable strength.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Surface nematic order in iron pnictides

Electronic nematicity plays an important role in iron-based superconductors. These materials have a layered structure and the theoretical description of their magnetic and nematic transitions has been well established in the two-dimensional approximation, i.e., when the layers can be treated independently. However, the interaction between iron layers mediated by electron tunneling may cause nontrivial three-dimensional behavior. Starting from the simplest model for orbital nematic in a single layer, we investigate the influence of interlayer tunneling on the bulk nematic order and a possible preemptive state where this order is only formed near the surface. In addition, we found that the interlayer tunneling suppresses the bulk nematicity, which makes favorable the formation of a surface nematic order above the bulk transition temperature. The purely electronic tunneling Hamiltonian, however, favors a nematic order parameter that alternates from layer to layer. The uniform bulk state typically observed experimentally may be stabilized by the coupling with the elastic lattice deformation. Depending on the strength of this coupling, we found three regimes: (i) surface nematic and alternating bulk order, (ii) surface nematic and uniform bulk order, and (iii) uniform bulk order without the intermediate surface phase. Lastly, the intermediate surface-nematic state may resolve the current controversy about the existence of a weak nematic transition in the compound BaFe 2 As 2-x P x .

36 MATERIALS SCIENCE↗
DOE OSTI2012

Exotic states and rare B {sub s }-decays in the covariant quark model

The consequences of treating X(3872) meson as a tetraquark bound state are explored. The covariant quark model that effectively includes infrared confinement is employed as a dynamical framework. The strong decay widths of observed channels X → J/Ψ + 2π(3π) and X → + D-bar {sup 0} + D{sup 0} + π{sup 0} are calculated via the intermediate off-shell states X → J/Ψ + ρ(ω) and X → D + D*. For reasonable values of the size parameter Λ{sub X }of X(3872) meson the results are found to be consistent with the available experimental data. The possible impact of X(3872) on the behavior of the total cross section of J/Ψ dissociation by light particles within the framework of the s-channel dominance description is also discussed. The single-photon decay X → γ + J/Ψ is then analyzed. To introduce electromagnetic interactions, a nonlocal effective Lagrangian, which describes an interaction of X(3872) meson with its four constituent quarks, is gauged by using the P-exponential path-independent formalism. The matrix element of the transition X → γ + J/Ψ is evaluated and its gauge invariance is proved. The decay width of X → γ + J/Ψ and longitudinal/transverse composition of J/Ψ in this decay are calculated. For a reasonable value of the size parameter Λ{sub X }of X(3872) meson, the results are found to be consistent with the available experimental data. The helicity and multipole amplitudes of the process are computed as well, and the procedure of obtaining them from the covariant transition amplitude by using the covariant projection is described. Considering the surge of great interest to the problem of CP violation recently observed in a B {sub s }−{ie749-2} system, decays of B {sub s }to D-{ie749-3} and color suppressed decay B {sub s }→ J/Ψ ϕ attracted the attention of both theorists and experimentalists. We find new values for the covariant quark model parameters (with built-in infrared confinement) in the meson sector by fitting the leptonic decay constants and a number of electromagnetic decays, and then evaluate in a parameter-free way the form factors of B(B {sub s }) → P(V) transitions within an entire kinematic range of the momentum transfer. Our results are applied to calculating the widths of nonleptonic B {sub s }decays to D{sup −}{sub s }D{sup +}{sub s }, {ie749-4}, and {ie749-5}. The largest contribution to Δγ for B {sub s }-{ie749-6} system comes from these modes. The nonleptonic decay B {sub s }→ J/Ψϕ is also considered. Though this decay mode is color suppressed it has important implications in the search for possible CP-violating novel physics effects in B {sub s }-{ie749-7} mixing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

Quark model description of the tetraquark state X(3872) in a relativistic constituent quark model with infrared confinement

We explore the consequences of treating the X(3872) meson as a tetraquark bound state. As dynamical framework we employ a relativistic constituent quark model which includes infrared confinement in an effective way. We calculate the decay widths of the observed channels X{yields}J/{psi}+2{pi}(3{pi}) and X{yields}D{sup 0}+D{sup 0}+{pi}{sup 0} via the intermediate off-shell states X{yields}J/{psi}+{rho}({omega}) and X{yields}D+D*. For reasonable values of the size parameter {Lambda}{sub X} of the X(3872) we find consistency with the available experimental data. We also discuss the possible impact of the X(3872) in a s-channel dominance description of the J/{psi} dissociation cross section.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

A relativistic quark model with infrared confinement and the tetraquark state

We explore the consequences of treating the X(3872) meson as a tetraquark bound state. As dynamical framework we employ a relativistic constituent quark model which includes infrared confinement in an effective way. We calculate the decay widths of the observed channels X{yields}J/{psi}+2{pi}(3{pi}) and X{yields}D-bar{sup 0}+D{sup 0}+{pi}{sup 0} via the intermediate off-shell states X{yields}J/{psi}+{rho}({omega}) and X{yields}D-bar+D*. For reasonable values of the size parameter {Lambda}{sub X} of the X(3872) we find consistency with the available experimental data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Can ferric-oxyl excited states explain elongated iron-oxygen bonds in heme peroxidase catalytic intermediates?

The use of X-ray structures to determine and interpret the ferryl iron-oxygen bond order in molecular oxygen-activating heme enzymes has, in the past, been controversial. This has mainly stemmed from the susceptibility of ferryl species to X-ray-induced electronic state changes. In this work we establishe using time-resolved serial femtosecond X-ray crystallography (tr-SFX) on a dye-decolourising peroxidase that the ferryl intermediate species (Compounds I and II) captured following in situ mixing of microcrystals with H 2 O 2 have single, rather than the double bond character expected. X-ray emission validated tr-SFX data with quantum refinement, time-dependent-DFT calculations and QM/MM geometry optimizations together support the concept that the single iron-oxygen bond character is not an indication of ferryl reduction or a protonated form (Fe IV -OH) but is instead attributed to the existence of accessible excited states possessing ferric-oxyl (Fe III –O •– ) character. Such states offer insight into the nature of ferryl heme.

Williams, Lewis J. [University of Essex, Colcheste↗
DOE OSTI2011

Role of the Closing Base Pair for d(GCA) Hairpin Stability: Free Energy Analysis and Folding Simulations

Hairpin loops belong to the most important structural motifs in folded nucleic acids. The d(GNA) sequence in DNA can form very stable trinucleotide hairpin loops depending, however, strongly on the closing base pair. Replica-exchange molecular dynamics (REMD) were employed to study hairpin folding of two DNA sequences, d(gcGCAgc) and d(cgGCAcg), with the same central loop motif but different closing base pairs starting from singlestranded structures. In both cases, conformations of the most populated conformational cluster at the lowest temperature showed close agreement with available experimental structures. For the loop sequence with the less stable G:C closing base pair, an alternative loop topology accumulated as second most populated conformational state indicating a possible loop structural heterogeneity. Comparative-free energy simulations on induced loop unfolding indicated higher stability of the loop with a C:G closing base pair by 3 kcal mol1 (compared to a G:C closing base pair) in very good agreement with experiment. The comparative energetic analysis of sampled unfolded, intermediate and folded conformational states identified electrostatic and packing interactions as the main contributions to the closing base pair dependence of the d(GCA) loop stability.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2003

Robotic Mars Sample Return: Risk Assessment and Analysis Report

A comparison of the risk associated with two alternative scenarios for a robotic Mars sample return mission was conducted. Two alternative mission scenarios were identified, the Jet Propulsion Lab (JPL) reference Mission and a mission proposed by Johnson Space Center (JSC). The JPL mission was characterized by two landers and an orbiter, and a Mars orbit rendezvous to retrieve the samples. The JSC mission (Direct/SEP) involves a solar electric propulsion (SEP) return to earth followed by a rendezvous with the space shuttle in earth orbit. A qualitative risk assessment to identify and characterize the risks, and a risk analysis to quantify the risks were conducted on these missions. Technical descriptions of the competing scenarios were developed in conjunction with NASA engineers and the sequence of events for each candidate mission was developed. Risk distributions associated with individual and combinations of events were consolidated using event tree analysis in conjunction with Monte Carlo techniques to develop probabilities of mission success for each of the various alternatives. The results were the probability of success of various end states for each candidate scenario. These end states ranged from complete success through various levels of partial success to complete failure. Overall probability of success for the Direct/SEP mission was determined to be 66% for the return of at least one sample and 58% for the JPL mission for the return of at least one sample cache. Values were also determined for intermediate events and end states as well as for the probability of violation of planetary protection. Overall mission planetary protection event probabilities of occurrence were determined to be 0.002% and 1.3% for the Direct/SEP and JPL Reference missions respectively.

Lalk, Thomas R.↗
DOE OSTI2025

Elucidating Quintet-State Dynamics in Singlet Fission Oligomers and Polymers with Tetracene Pendants

To unlock the potential of molecular engineering for practical quantum sensing and computing, it is essential to create and control pure magnetic states in molecular systems. Singlet fission (SF) in organic materials offers a promising approach by generating pairs of triplet excited states from photoexcited singlets. Here, in this work, we investigate SF in a polymer with strategically positioned tetracene pendant groups along a polynorbornene backbone and its oligomeric counterparts, facilitating intrapolymer through-space coupling. Using continuous-wave and pulsed time-resolved electron paramagnetic resonance (EPR) spectroscopy, we elucidate the spin dynamics and identify key intermediates, including the quintet state, that emerge during SF. Our findings reveal that exciton translational motion along the pendant groups enhances the dissociation of triplet pairs, with oligomer length playing a critical role in modulating spin state interconversion and exciton transport. Our results provide key insights into the SF mechanism in polymeric materials and highlight the role of oligomer length in modulating spin state interconversion and exciton transport. This work advances our understanding of SF in polymers, paving the way for their application in quantum information science and energy conversion technologies.

Bindra, Jasleen K. [Argonne National Laboratory (A↗
DOE OSTI2019

Macroscopic Thermodynamic Reversibility in Quantum Many-Body Systems

The resource theory of thermal operations, an established model for small-scale thermodynamics, provides an extension of equilibrium thermodynamics to nonequilibrium situations. On a lattice of any dimension with any translation-invariant local Hamiltonian, we identify a large set of translation-invariant states that can be reversibly converted to and from the thermal state with thermal operations and a small amount of coherence. These are the spatially ergodic states, i.e., states that have sharp statistics for any translation-invariant observable, and mixtures of such states with the same thermodynamic potential. As an intermediate result, we show for a general state that if the gap between the min- and the max-relative entropies to the thermal state is small, then the state can be approximately reversibly converted to and from the thermal state with thermal operations and a small source of coherence. Our proof provides a quantum version of the Shannon-McMillan-Breiman theorem for the relative entropy and a quantum Stein’s lemma for ergodic states and local Gibbs states. In this work, our results provide a strong link between the abstract resource theory of thermodynamics and more realistic physical systems as we achieve a robust and operational characterization of the emergence of a thermodynamic potential in translation-invariant lattice systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Nonempirical Prediction of the Length-Dependent Ionization Potential in Molecular Chains

The ionization potential of molecular chains is well-known to be a tunable nanoscale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurately predict the ionization potential in the small molecule limit and in the solid-state limit, but for intermediate, nanosized systems prediction of the evolution of the electronic structure between the two limits is more difficult. Recently, optimal tuning of range-separated hybrid functionals has emerged as a highly accurate method for predicting ionization potentials. This was first achieved for molecules using the ionization potential theorem (IPT) and more recently extended to solid-state systems, based on an ansatz that generalizes the IPT to the removal of charge from a localized Wannier function. Here, we study one-dimensional molecular chains of increasing size, from the monomer limit to the infinite polymer limit using this approach. By comparing our results with other localization-based methods and where available with experiment, we demonstrate that Wannier-localization-based optimal tuning is highly accurate in predicting ionization potentials for any chain length, including the nanoscale regime.

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

Neutron star radii, universal relations, and the role of prior distributions

We investigate constraints on neutron star structure arising from the assumptions that neutron stars have crusts, that recent calculations of pure neutron matter limit the equation of state of neutron star matter near the nuclear saturation density, that the high-density equation of state is limited by causality and the largest high-accuracy neutron star mass measurement, and that general relativity is the correct theory of gravity. We explore the role of prior assumptions by considering two classes of equation of state models. In a first, the intermediate- and high-density behavior of the equation of state is parameterized by piecewise polytropes. In the second class, the high-density behavior of the equation of state is parameterized by piecewise continuous line segments. The smallest density at which high-density matter appears is varied in order to allow for strong phase transitions above the nuclear saturation density. We critically examine correlations among the pressure of matter, radii, maximum masses, the binding energy, the moment of inertia, and the tidal deformability, paying special attention to the sensitivity of these correlations to prior assumptions about the equation of state. It is possible to constrain the radii of 1.4 solar mass neutron stars to be larger than 10 km, even without consideration of additional astrophysical observations, for example, those from photospheric radius expansion bursts or quiescent low-mass X-ray binaries. We are able to improve the accuracy of known correlations between the moment of inertia and compactness as well as the binding energy and compactness. Furthermore, we also demonstrate the existence of a correlation between the neutron star binding energy and the moment of inertia.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Computing with a single qubit faster than the computation quantum speed limit

Here, the possibility to save and process information in fundamentally indistinguishable states is the quantum mechanical resource that is not encountered in classical computing. I demonstrate that, if energy constraints are imposed, this resource can be used to accelerate information-processing without relying on entanglement or any other type of quantum correlations. In fact, there are computational problems that can be solved much faster, in comparison to currently used classical schemes, by saving intermediate information in nonorthogonal states of just a single qubit. There are also error correction strategies that protect such computations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Investigation of Complex Intermediates in Solvent-Mediated Synthesis of Thiophosphate Solid-State Electrolytes

Lithium thiophosphates represent a promising class of solid Li + conductors for all-solid-state batteries. Scalable solvent-mediated synthesis routes for several Li–P–S ternary compounds have been reported, but little is known regarding the reaction mechanism of such pathways. This work demonstrates that solvent-mediated synthesis of lithium thiophosphate solid electrolytes from mixtures of Li 2 S and P 2 S 5 proceeds through a highly soluble P 2 S 6 2– intermediate. This intermediate exhibits virtually the same Raman spectra in several solvents including acetonitrile, methyl acetate, ethyl acetate, ethyl propionate, dimethoxyethane, tetraethylene glycol dimethyl ether, and tetrahydrofuran. Additionally, based on this universal intermediate, a general reaction mechanism is proposed for the solvent-mediated synthesis of several lithium thiophosphates including (LiPS 3 ) n , Li 2 P 2 S 6 , Li 7 P 3 S 11 , and Li 3 PS 4 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗