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At least 73 records · Page 4

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DOE OSTI2025

Crystallographic Evidence of Size-Dependent Bond Flexibility in Metal–Organic Framework Nanocrystals

Size-dependent electronic, magnetic, and optical behavior suggests that metal–organic frameworks become softer materials as their particle sizes decrease, but direct evidence is lacking. Here, we report variable-temperature powder X-ray diffraction data of Fe(1,2,3-triazolate)2 particles that offer crystallographic insight into size-dependent bond flexibility. Rietveld refinement reveals size-dependent positive thermal expansion upon downsizing the crystalline domains from 178 to 9 nm, with a 6-fold increase from 16 MK –1 to 96 MK –1 . Here, this behavior occurs in tandem with size-dependent elongation of metal–ligand bonds and increasing thermal displacement parameters, consistent with pronounced metal-linker bond lability. We propose that these effects, as well as size-dependent annealing of crystallite sizes, originate from the high charge density and surface stress of smaller particles. Taken together, these results provide structural evidence that size reduction serves as a synthetic route to controlling the dynamic response of materials to external stimuli.

Crystals↗

DOE OSTI2024

Unraveling the structural dependency of Weyl nodes in Co 2 MnGa

Conventionally, the modulation of the intrinsic Weyl nodes in Weyl semimetals is challenging, due to topological protection. Here we report the structural dependence of the Weyl nodes in a Co2⁢MnGa Heusler thin film via a temperature-dependent tetragonal distortion. The ability to manipulate these Weyl nodes allows for the control of the intrinsic electromagnetic properties. Temperature-dependent x-ray diffraction (XRD) measurements identify a compressive tetragonal distortion with decreasing temperature from 300 to 20 K. The calculated Weyl properties can be directly compared with experimental parameters through the temperature-dependent XRD measurements which show the intrinsic correlation between Weyl properties and important magnetic parameters. Further, the microscopic momentum space properties of Weyl nodes such as the distance (d W ), solid angle (Ω W ), tilt (φ W ), and nodal point energy (E W ) directly affect the macroscopic observable properties such as exchange stiffness (A), magnetization (M), and effective anisotropy field $H^{eff}_{K}$, as shown via structure-dependent density functional theory calculations. These predictions are experimentally observed as large variations in the bulk magnetization and effective anisotropy field as a function of temperature. These results highlight a unique degree of freedom in the control of macroscopic magnetic properties via the modulation of the intrinsic properties of Weyl nodes through structural distortions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Simple model to investigate jet quenching and correlated errors for centrality-dependent nuclear modification factors in relativistic heavy-ion collisions

Here, we apply Bayesian techniques to compare a simple, empirical model for jet quenching in heavy-ion collisions to centrality-dependent jet R AA measured by ATLAS for Pb + Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV. We find that the R AA values for central collisions are adequately described with a model for the mean p T -dependent jet energy loss using only two parameters. This model is extended by incorporating two-dimensional initial geometry information from TRENTo and compared to centrality-dependent R AA values. We find that the results are sensitive to the value of the jet-quenching formation time, τ ƒ , and that the optimal value of τ ƒ varies with the assumed path-length dependence of the energy loss. We construct a covariance error matrix for the data from the p T -dependent contributions to the ATLAS systematic errors and perform Bayesian calibrations for several different assumptions for the systematic error correlations. We show that the most-probable functions and $χ^2_d$ values are sensitive to assumptions made when fitting to correlated errors. This work demonstrates the utility of a simple model that can quickly demonstrate the constraining power of jet-quenching observables with corresponding uncertainties and guide future studies using more sophisticated models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Computing nuclear response functions with time-dependent coupled-cluster theory

We compute nuclear response functions by solving the time-dependent 𝐴-body Schrödinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent many-body problem accounts for correlations on top of the mean field by taking advantage of a time-dependent formulation of coupled-cluster theory. As a validation, we focus on electric dipole transitions in 4 He and 16 O and compare moments of the response function distribution to the results of an equivalent static framework, finding negligible discrepancies. We investigate how proton and neutron densities evolve in time, and we see the traditional picture of soft and giant dipole resonances as collective oscillations of protons and neutrons emerging from our calculations in 16 O and 24 O. Furthermore, this method also allows us to investigate the behavior of the nucleus in the presence of a strong electric field. In that regime, the behavior of the system becomes chaotic. Qualitatively, the spectral information obtained in this limit is in line with previous time-dependent mean-field results.

Ab initio calculations↗

DOE OSTI2024

Impact of Pressure-Dependent Interfacial Tension and Contact Angle on Capillary Heterogeneity Trapping of CO2 in Storage Aquifers

Summary Carbon dioxide (CO2) capillary trapping increases the total amount of CO2 that can be effectively immobilized in storage aquifers. This trapping, manifesting itself as accumulated CO2 columns at a continuum scale, is because of capillary threshold effects that occur below low-permeability barriers. Considering that capillary pressure is dictated by heterogeneous pore throat size, the trapped CO2 column height and associated CO2 saturation will vary spatially within a storage aquifer. This variation will be influenced by two pressure-dependent interfacial parameters—CO2/brine interfacial tension (IFT) and CO2/brine/rock contact angle. Our objective is to understand how the pressure dependence of these two parameters affects the heterogeneity of capillary trapped CO2 at a continuum scale. Our conceptual model is a 1D two-zone system with the upper zone being a flow barrier (low permeability) and the lower zone being a flow path (high permeability). The inputs to this model include microfacies-dependent capillary pressure vs. saturation curves and permeability values. The input capillary pressure curves were collected in the literature that represents carbonate microfacies (e.g., dolograinstone) in a prevalent formation in the Permian Basin. We then used the Leverett j-function to scale the capillary pressure curve for the two zones that are assigned with the same or different microfacies. During scaling, we considered the influence of pressure on both the IFT and contact angle of CO2/brine/dolomite systems. We varied the zone permeability contrast ratio from 2 to 50. We then assumed capillary gravity equilibriums and calculated the CO2 saturation buildup corresponding to various trapped CO2 column heights. The CO2 saturation buildup is defined as the CO2 saturation in the lower layer minus that in the upper one. We found that the saturation buildup can be doubled when varying pressure in a storage aquifer, after considering pressure-dependent IFT and contact angles. Thus, assuming these two parameters to be constant across such aquifers would cause large errors in the quantification of capillary trapping of CO2. The whole study demonstrates the importance of considering pressure-dependent interfacial properties in predicting the vertical distribution of capillary trapped CO2. It has important implications in developing a better understanding of leakage risks and consequent storage safety.

Engineering↗

DOE OSTI2026

Beta-dependent Properties of Solar Wind Current Sheets at 1 au

We utilize plasma turbulence in interplanetary coronal mass ejections as a natural laboratory to analyze more than 4600 current sheets observed over a broad range of electron and proton beta values, 10 −2 ≲ β e ≲ 10 and 10 −3 ≲ β p ≲ 10. The analysis shows that the shear angle Δθ and the thickness λ CS of the current sheets depend on both electron and proton beta. Specifically, the dependencies on electron beta are Δθ ≈ 12.6° $β^{0.41}_{e}$ and, λ CS /λ p ≈ 1.9 $β^{0.26}_{e}$ where λ p is the local proton inertial length. We argue that the beta dependence of the shear angle is an intrinsic feature of solar wind turbulence arising from the natural correlation between turbulence intensity and plasma beta. In contrast, the beta dependence of current sheet scales is likely a general characteristic of plasma turbulence. According to recent theory, current sheets formed in turbulence are disrupted by the electron tearing instability once their thickness is smaller than a critical scale. We demonstrate that normalizing the thickness of current sheets by this critical scale eliminates the dependence on beta across the entire range of plasma beta. This observation not only supports the theory suggesting that current sheets mediate the transition from the inertial to the kinetic cascade through the electron tearing instability, but also demonstrates the plausibility of similar processes in astrophysical plasma. The presented results also indicate that the theory may be applicable beyond its formal limits, m e /m i ≪ β ≪ 1.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1978

Heliocentric distance dependence of the interplanetary magnetic field

Numerous spacecraft measurements bearing on the heliocentric distance dependencies of both large- and small-scale properties of the interplanetary magnetic field (IMF) are assembled and compared. These data tend to indicate that the average of the radial field component varies as the inverse square of distance. However, the azimuthal component is rather strongly a function of time, being influenced by both the time-dependent solar wind speed and the evolution of the source field at the sun. Thus, unless the solar wind speed dependence is taken into account, individual sets of measurements by a single spacecraft give an azimuthal component gradient which is steeper than the inverse distance dependence predicted from the Parker spiral model. A least squares fit to the composite (five spacecraft) solar rotation average data set gives a result close to the inverse distance dependence. Preliminary Helios results suggest general consistency with the spiral model.

Behannon, K. W.↗

NASA NTRS1983

Position-dependent effective masses in semiconductor theory

A Hamiltonian possessing a position-dependent effective mass is sometimes employed to describe the motion of free carriers (electrons and holes) in semiconductors of nonuniform chemical composition. In the present investigation it is shown that Hamiltonians representative of carriers possessing position-dependent masses are not Galilean invariant, and that approximation schemes which lead to position-dependent mass equations are not unique. The concept of a position-dependent mass should, therefore, be abandoned. von Roos (1982) has shown how to circumvent the difficulties associated with position-dependent masses.

Von Roos, O.↗

NASA NTRS1985

On the penetration of a hot diapir through a strongly temperature-dependent viscosity medium

The ascent of a hot spherical body through a fluid with a strongly temperature-dependent viscosity has been studied using an axisymmetric finite element method. Numerical solutions range over Peclet numbers of 0.1 - 1000 from constant viscosity up to viscosity variations of 100,000. Both rigid and stress-free boundary conditions were applied at the surface of the sphere. The dependence of drag on viscosity variation was shown to have no dependence on the stress boundary condition except for a Stokes flow scaling factor. A Nusselt number parameterization based on the stress-free constant viscosity functional dependence on the Peclet number scaled by a parameter depending on the viscosity structure fits both stress-free and rigid boundary condition data above viscosity variations of 100. The temperature scale height was determined as a function of sphere radius. For the simple physical model studied in this paper pre-heating is required to reduce the ambient viscosity of the country rock to less than 10 to the 22nd sq cm/s in order for a 10 km diapir to penetrate a distance of several radii.

Daly, S. F.↗

NASA NTRS1988

Effects of a temperature-dependent rheology on large scale continental extension

The effects of a temperature-dependent rheology on large-scale continental extension are investigated using a thin viscous sheet model. A vertically-averaged rheology is used that is consistent with laboratory experiments on power-law creep of olivine and that depends exponentially on temperature. Results of the calculations depend principally on two parameters: the Peclet number, which describes the relative rates of advection and diffusion of heat, and a dimensionless activation energy, which controls the temperature dependence of the rheology. At short times following the beginning of extension, deformation occurs with negligible change in temperature, so that only small changes in lithospheric strength occur due to attenuation of the lithosphere. However, after a certain critical time interval, thermal diffusion lowers temperatures in the lithosphere, strongly increasing lithospheric strength and slowing the rate of extension. This critical time depends principally on the Peclet number and is short compared with the thermal time constant of the lithosphere. The strength changes cause the locus of high extensional strain rates to shift with time from regions of high strain to regions of low strain. Results of the calculations are compared with observations from the Aegean, where maximum extensional strains are found in the south, near Crete, but maximum present-day strain rates are largest about 300 km further north.

Sonder, Leslie J.↗

NASA NTRS1989

Effects of a temperature-dependent rheology on large-scale continental extension

Sonder, Leslie J.↗

NASA NTRS1994

Dependability analysis of parallel systems using a simulation-based approach

The analysis of dependability in large, complex, parallel systems executing real applications or workloads is examined in this thesis. To effectively demonstrate the wide range of dependability problems that can be analyzed through simulation, the analysis of three case studies is presented. For each case, the organization of the simulation model used is outlined, and the results from simulated fault injection experiments are explained, showing the usefulness of this method in dependability modeling of large parallel systems. The simulation models are constructed using DEPEND and C++. Where possible, methods to increase dependability are derived from the experimental results. Another interesting facet of all three cases is the presence of some kind of workload of application executing in the simulation while faults are injected. This provides a completely new dimension to this type of study, not possible to model accurately with analytical approaches.

Sawyer, Darren Charles↗

NASA NTRS1994

Modeling time-dependent corrosion fatigue crack propagation in 7000 series aluminum alloys

Stress corrosion cracking and corrosion fatigue experiments were conducted with the susceptible S-L orientation of AA7075-T651, immersed in acidified and inhibited NaCl solution, to provide a basis for incorporating environmental effects into fatigue crack propagation life prediction codes such as NASA FLAGRO. This environment enhances da/dN by five to ten-fold compared to fatigue in moist air. Time-based crack growth rates from quasi-static load experiments are an order of magnitude too small for accurate linear superposition prediction of da/dN for loading frequencies above 0.001 Hz. Alternate methods of establishing da/dt, based on rising-load or ripple-load-enhanced crack tip strain rate, do not increase da/dt and do not improve linear superposition. Corrosion fatigue is characterized by two regimes of frequency dependence; da/dN is proportional to f(exp -1) below 0.001 Hz and to F(exp 0) to F(exp -0.1) for higher frequencies. Da/dN increases mildly both with increasing hold-time at K(sub max) and with increasing rise-time for a range of loading waveforms. The mild time-dependence is due to cycle-time-dependent corrosion fatigue growth. This behavior is identical for S-L nd L-T crack orientations. The frequency response of environmental fatigue in several 7000 series alloys is variable and depends on undefined compositional or microstructural variables. Speculative explanations are based on the effect of Mg on occluded crack chemistry and embritting hydrogen uptake, or on variable hydrogen diffusion in the crack tip process zone. Cracking in the 7075/NaCl system is adequately described for life prediction by linear superposition for prolonged load-cycle periods, and by a time-dependent upper bound relationship between da/dN and delta K for moderate loading times.

Mason, Mark E.↗

NASA NTRS1992

Structural design optimization with survivability dependent constraints application: Primary wing box of a multi-role fighter

The superior survivability of a multirole fighter is dependent upon balanced integration of technologies for reduced vulnerability and susceptability. The objective is to develop a methodology for structural design optimization with survivability dependent constraints. The design criteria for optimization will be survivability in a tactical laser environment. The following analyses are studied to establish a dependent design relationship between structural weight and survivability: (1) develop a physically linked global design model of survivability variables; and (2) apply conventional constraints to quantify survivability dependent design. It was not possible to develop an exact approach which would include all aspects of survivability dependent design, therefore guidelines are offered for solving similar problems.

Dolvin, Douglas J.↗

NASA NTRS1993

Temperature dependence of the HNO3 UV absorption cross sections

The temperature dependence of the HNO3 absorption cross sections between 240 and 360 K over the wavelength range 195 to 350 nm has been measured using a diode array spectrometer. Absorption cross sections were determined using both (1) absolute pressure measurements at 298 K and (2) a dual absorption cell arrangement in which the absorption spectrum at various temperatures is measured relative to the room temperature absorption spectrum. The HNO3 absorption spectrum showed a temperature dependence which is weak at short wavelengths but stronger at longer wavelengths which are important for photolysis in the lower stratosphere. The 298 K absorption cross sections were found to be larger than the values currently recommended for atmospheric modeling (DeMore et al., 1992). Our absorption cross section data are critically compared with the previous measurements of both room temperature and temperature-dependent absorption cross sections. Temperature-dependent absorption cross sections of HNO3 are recommended for use in atmospheric modeling. These temperature dependent HNO3 absorption cross sections were used in a two-dimensional dynamical-photochemical model to demonstrate the effects of the revised absorption cross sections on loss rate of HNO3 and the abundance of NO2 in the stratosphere.

Burkholder, James B.↗

NASA NTRS1994

Reducing Interprocessor Dependence in Recoverable Distributed Shared Memory

Checkpointing techniques in parallel systems use dependency tracking and/or message logging to ensure that a system rolls back to a consistent state. Traditional dependency tracking in distributed shared memory (DSM) systems is expensive because of high communication frequency. In this paper we show that, if designed correctly, a DSM system only needs to consider dependencies due to the transfer of blocks of data, resulting in reduced dependency tracking overhead and reduced potential for rollback propagation. We develop an ownership timestamp scheme to tolerate the loss of block state information and develop a passive server model of execution where interactions between processors are considered atomic. With our scheme, dependencies are significantly reduced compared to the traditional message-passing model.

Janssens, Bob↗

NASA NTRS1996

First Measurements of Time-Dependent Nucleation as a Function of Composition in Na2O.2CaO.3SiO2 Glasses

The first measurements in any system of the composition dependence of the time-dependent nucleation rate are presented Nucleation rates of the stoichiometric crystalline phase, Na2O.2CaO.3SiO2, from quenched glasses made with different SiO2 concentrations were determined as a function of temperature and glass composition. A strong compositional dependence of the nucleation rates and a weak dependence for the induction times are observed. Using measured values of the liquidus temperatures and growth velocities as a function of glass composition, these data are shown to be consistent with predictions from the classical theory of nucleation, assuming a composition-dependent interfacial energy.

Kelton, K. F.↗

NASA NTRS1995

A DNA enzyme with Mg(2+)-Dependent RNA Phosphoesterase Activity

Previously we demonstrated that DNA can act as an enzyme in the Pb(2+)-dependent cleavage of an RNA phosphoester. This is a facile reaction, with an uncatalyzed rate for a typical RNA phosphoester of approx. 10(exp -4)/ min in the presence of 1 mM Pb(OAc)2 at pH 7.0 and 23 C. The Mg(2+) - dependent reaction is more difficult, with an uncatalyzed rate of approx. 10(exp -7)/ min under comparable conditions. Mg(2+) - dependent cleavage has special relevance to biology because it is compatible with intracellular conditions. Using in vitro selection, we sought to develop a family of phosphoester-cleaving DNA enzymes that operate in the presence of various divalent metals, focusing particularly on the Mg(2+) - dependent reaction. Results: We generated a population of greater than 10(exp 13) DNAs containing 40 random nucleotides and carried out repeated rounds of selective amplification, enriching for molecules that cleave a target RNA phosphoester in the presence of 1 mM Mg(2+), Mn(2+), Zn(2+) or Pb(2+). Examination of individual clones from the Mg(2+) lineage after the sixth round revealed a catalytic motif comprised of a three-stem junction.This motif was partially randomized and subjected to seven additional rounds of selective amplification, yielding catalysts with a rate of 0.01/ min. The optimized DNA catalyst was divided into separate substrate and enzyme domains and shown to have a similar level of activity under multiple turnover conditions. Conclusions: We have generated a Mg(2+) - dependent DNA enzyme that cleaves a target RNA phosphoester with a catalytic rate approx. 10(exp 5) - fold greater than that of the uncatalyzed reaction. This activity is compatible with intracellular conditions, raising the possibility that DNA enzymes might be made to operate in vivo.

Breaker, Ronald R.↗