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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Entanglement, trace anomaly, and confinement in QCD

We formulate confinement in quantum chromodynamics (QCD) as an entropic surface phenomenon. Quark and gluon quantum information is localized on a transverse, entangling two-sphere of radius 𝑅 𝐸⁢𝐸 ; at this radius the QCD vacuum—partitioned by a hadron into interior and exterior regions—reaches its maximal entanglement entropy. Lattice-QCD determinations of the scalar (trace) gravitational form factors fix both 𝑅 𝐸⁢𝐸 and the transverse trace-anomaly density 𝜌 ℎ ⁡(𝑅 𝐸⁢𝐸 ), yielding a parameter-free slope 𝑐 ℎ = 8⁢𝜋 2 ⁢𝑅𝑆$^2_{𝐸⁢𝐸}$𝜌 ℎ ⁡(𝑅 𝐸⁢𝐸 ) and a mechanical entropy 𝑆 𝐸⁢𝐸 ⁡(𝑦) = 𝑐 ℎ ⁢𝑦 that grows linearly with rapidity 𝑦. The entropy gradient ∂ 𝑅 𝑆 𝐸⁢𝐸 changes sign at 𝑅 𝐸⁢𝐸 : it pushes colored degrees of freedom outward for 𝑟 <𝑅 𝐸⁢𝐸 and pulls them inward for 𝑟 >𝑅 𝐸⁢𝐸 , thereby localizing them on the codimension-2 entangling two-sphere Σ ⊥ = 𝑆$^2_{𝑅_{𝐸⁢𝐸}}$ (which, in the infinite-momentum frame (IMF), projects onto the transverse plane)—the “information wall.” This provides a high-energy (large-𝑦) entropic confinement diagnostic that complements—rather than replaces—Wilson’s area-law criterion, which probes long-distance dynamics near the rest frame (𝑦 → 0). Imposing unitarity on an entropic ansatz for the amplitude yields 𝜎⁡(𝑠) ∝ 𝑦 𝛿 . World data favor 𝛿 = 2 for elastic 𝑝⁡𝑝⁡($𝑝\bar{⁡𝑝}$) scattering and heavy-quark photoproduction, whereas 𝜙 photoproduction favors a softer 𝛿 = 0.387. All extracted cross sections remain well below the Froissart-Martin bound. These results provide a confinement criterion quantified directly from nonperturbative QCD inputs, unifying the trace anomaly, entanglement entropy, and high-energy scattering within a single quantitative framework.

Color confinement↗
DOE OSTI2022

Driving force and pathway in polyelectrolyte complex coacervation

There is notable discrepancy between experiments and coarse-grained model studies regarding the thermodynamic driving force in polyelectrolyte complex coacervation: experiments find the free energy change to be dominated by entropy, while simulations using coarse-grained models with implicit solvent usually report a large, even dominant energetic contribution in systems with weak to intermediate electrostatic strength. Here, using coarse-grained, implicit-solvent molecular dynamics simulation combined with thermodynamic analysis, we study the potential of mean force (PMF) in the two key stages on the coacervation pathway for symmetric polyelectrolyte mixtures: polycation–polyanion complexation and polyion pair–pair condensation. We show that the temperature dependence in the dielectric constant of water gives rise to a substantial entropic contribution in the electrostatic interaction. By accounting for this electrostatic entropy, which is due to solvent reorganization, we find that under common conditions (monovalent ions, room temperature) for aqueous systems, both stages are strongly entropy-driven with negligible or even unfavorable energetic contributions, consistent with experimental results. Furthermore, for weak to intermediate electrostatic strengths, this electrostatic entropy, rather than the counterion-release entropy, is the primary entropy contribution. From the calculated PMF, we find that the supernatant phase consists predominantly of polyion pairs with vanishingly small concentration of bare polyelectrolytes, and we provide an estimate of the spinodal of the supernatant phase. Finally, we show that prior to contact, two neutral polyion pairs weakly attract each other by mutually induced polarization, providing the initial driving force for the fusion of the pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Melting of iron by significant structure theory

From Eyring's method of significant structures, a partition function is derived for liquid iron. The solid at high temperature is described in the Einstein approximation. Magnetic and electronic contributions to the thermodynamic properties of both the liquid and solid phases are considered. The model is compatible with properties (thermal expansion, compressibility, heat capacity, entropy of melting, and volume change on melting) at one atm. The melting temperature at high pressure is found by satisfying the requirement that the Gibbs free energies of the liquid and solid phases are equal at the melting temperature. Under conditions at the earth's core-mantle boundary, the melting temperature of iron is greater than approximately 5000 K, and under inner-outer core conditions the melting temperature is greater than approximately 7000 K. These estimates are consistent with the Lindemann melting law, but not with the Kraut-Kennedy melting law.

Leppaluoto, D. A.↗
NASA NTRS1975

Correlation of the earth's rotation rate and the secular change of the geomagnetic field

Power spectral density analysis using Burg's maximum entropy method was applied to the geomagnetic dipole field and its rate of change for the years 1901 to 1969. Both spectra indicate relative maxima at 0.015 cycles/year and its harmonics. These maxima correspond approximately to 66, 33, 22, 17, 13, 11, and 9-year spectral lines. The application of the same analysis techniques to the length-of-day (l.o.d) fluctuations for the period 1865 to 1961 reveal similar spectral characteristics. Although peaks were observed at higher harmonics of the fundamental frequency, the 22-year and 11-year lines are not attributed unambiguously to the solar magnetic cycle and the solar cycle. It is suggested that the similarity in the l.o.d fluctuations and the dipole field variations is related to the motion within the earth's fluid core during the past one hundred years.

Jin, R. S.↗
DOE OSTI2026

Magnetic field induced modification of a first-order ferromagnetic transition in Eu 2 ⁢In

Here, we present a comprehensive study of the temperature-and magnetic-field-dependent magnetization, specific heat, and local crystal structure across the first-order ferromagnetic–paramagnetic transition in Eu 2 ⁢In. Anomalies in the magnetocaloric response are observed near 𝐻 ≈ 25 kOe, including changes in field scaling of magnetic entropy, local entropy exponent, and universal master curve, which suggest an apparent weakening of the first-order character of the transition. However, quantitative analysis of the magnetocaloric parameters together with modified Arrott plots demonstrates that the transition remains first order up to at least 70 kOe. Specific-heat measurements reveal a field-induced splitting of the sharp zero-field anomaly into a doublet, providing a natural explanation for the change in the magnetocaloric response. Magnetic-field-dependent extended x-ray absorption fine structure (EXAFS) measurements show no detectable field-induced changes in the local coordination environment of Eu. We therefore attribute these observations to a magnetic-field-induced two-step transition process in Eu 2 ⁢In.

Kumar, Ajay [Ames Laboratory (AMES), Ames, IA (Uni↗
DOE OSTI2021

Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations

Ice Ih, the common form of ice in the biosphere, contains proton disorder. Its proton-ordered counterpart, ice XI, is thermodynamically stable below 72 K. However, the formation of ice XI is kinetically hindered, and experimentally it is obtained by doping with KOH. Doping creates ionic defects that promote the migration of protons and the associated change in proton configuration. In this article, we mimic the effect of doping with a bias potential that enhances the formation of ionic defects in molecular dynamics simulations. The recombination of the ions thus formed proceeds through fast migration of the hydroxide along hydrogen bond loops, providing a physical and expedite way to change the proton configuration. Here, a key ingredient of this approach is a machine learning potential trained with density functional theory data and capable of modelling molecular dissociation. We exemplify the usefulness of this idea by studying the order-disorder transition using an appropriate order parameter that distinguishes the proton environments in ice Ih and XI. We calculate the changes in free energy, enthalpy, and entropy associated with the transition. Our estimated entropy agrees with experiment within the error bars of the calculation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2002

Diurnal Cycle of Convection in the East Pacific ITCZ during EPIC-2001

During the last three weeks of September 2001, the EPIC-2001 intensive field campaign focused on studies of deep convection in the ITCZ over the Mexican warm pool region (10N, 95W) of the East Pacific. This study focuses on the pronounced observed diurnal cycle of environmental and convective parameters within the experiment domain. Data from three primary sources are examined: the R/V Ronald H. Brown C-band weather radar, 4-hourly soundings from the Brown and the Global Atmospherics, Inc. National Lightning Detection Network (long range product). Satellite data from TRMM, GOES and OV-1 are also used. The domain boundary layer shows a robust daily evolution of moist enthalpy (as reflect by equivalent potential temperature, theta-e, or wet bulb potential temperature, theta-w), with contributions from changes in both dry and moist entropy. Peak theta-w is found after local nightfall; the average diurnal range of theta-w is approximately 1 deg C. A composite diurnal cycle of convective properties was derived from the C-band volume scans, sampled continuously through the experiment at 10 minute updates. Products derived from the volumetric data include a surface PPI, 15 and 30 dBZ echo top height, vertically integrated liquid, and 6 km (mixed phase region) reflectivity CAPPIs. For almost all products, the parameter means showed virtually no diurnal cycle. However, for the upper-level products, the parameter spectra showed a clear peak in the occurrence of deep/vigorous convection (the "tail end of the distribution") between 7-9 UTC (1-3 AM local), while overall frequency of occurrence peaked later, from 12-15 UTC (6-9 AM local). This represents a daily "outbreak" of isolated deep cells a couple of hours after sunset and subsequent growth, organization and decay through the nighttime hours. The coherence of the diurnal cycle of the convective spectrum is impressive given the wide variety of convective organization observed during the experiment, and given the modulation by passage of 3-5 day easterly waves. While earlier satellite OLR composites suggested an offshore coastal migration of storms into the domain at night, examination of the 150 km and 300 km range radar products showed little evidence of such organization; almost all convection developed "in-place" within the analysis domain. Consistent with the diurnal thermodynamic and microphysical evolution, a clear cycle in cloud-to-ground (CG) lightning occurrence was observed. The local CG diurnal cycle is significantly stronger than the satellite-derived tropical ocean diurnal cycle of total (IC+CG) lightning. Flash rates of 3-4 fl/min were often visually observed after nightfall; these are fairly 'healthy' flash rates for tropical ocean storms, and the domain was qualitatively noted to be unusually lightning-productive by the R/V Brown crew (also consistent with satellite-based climatologies).

Boccippio, Dennis J.↗
DOE OSTI2024

Enhancing Mechanical Properties of a Medium-Entropy Alloy by Regulating Mo Addition

Some multi-principal element alloys (MPEAs), including equiatomic, single-phase CrCoNi and CrCoFeMnNi are now widely recognized for their remarkable combinations of pronounced hardening rates, high ductility, and exceptional fracture toughness at room and cryogenic temperatures. To push the limit of hardenability of the medium-entropy alloy, the strategies associated with local lattice distortion or stacking fault energy (SFE) reduction that promote complex heterogeneity and defect dynamics require further investigation. The purposes of this study are to (1) further enhance the mechanical properties of a typical medium-entropy NiCoCr with alloying Mo, and (2) understand the strengthening mechanism of a Mo-added medium-entropy alloys.

Hung, Chang-Yu↗
NASA NTRS1944

The "limiting line" in mixed subsonic and supersonic flow of compressible fluids

It is well known that the vorticity for any fluid element is constant if the fluid is non-viscous and the change of state of the fluid is isentropic. When a solid body is placed in a uniform stream, the flow far ahead of the body is irrotational. Then if the flow is further assumed to be isentropic, the vorticity will be zero over the whole filed of flow. In other words, the flow is irrotational. For such flow over a solid body, it is shown by Theodorsen that the solid body experiences no resistance. If the fluid has a small viscosity, its effect will be limited in the boundary layer over the solid body and the body will have a drag due to the skin friction. This type of essentially isentropic irrotational flow is generally observed for a streamlined body placed in a uniform stream, if the velocity of the stream is kept below the so-called "critical speed." At the critical speed or rather at a certain value of the ratio of the velocity of the undisturbed flow and the corresponding velocity of sound, shock waves appear. This phenomenon is called the "compressibility bubble." Along a shock wave, the change of state of the fluid is no longer isentropic, although still adiabatic. This results in an increase in entropy of the fluid and generally introduces vorticity in an originally irrotational flow. The increase in entropy of the fluid is, of course, the consequence of changing part of the mechanical energy into heat energy. In other words, the part of fluid affected by the shock wave has a reduced mechanical energy. Therefore, with the appearance of shock waves, the wake of the streamline body is very much widened, and the drag increases drastically. Furthermore, the accompanying change in the pressure distribution over the body changes the aerodynamic moment acting on it and in the case of an airfoil decreases the lift force. All these consequences of the breakdown of isentropic irrotational flow are generally undesirable in applied aerodynamics. Its occurrence should be delayed as much as possible by modifying the shape or contour of the body. However, such endeavor will be very much facilitated if the cause or the criterion for the breakdown can be found first.

MACH NUMBER↗
DOE OSTI2024

(CrMnCoNiZn) 3 O 4 @PPy core-shell nanocomposite with excellent electrochemical performance as lithium-ion battery anode

High entropy oxides (HEOs) have an excellent potential for use as electrode materials in lithium-ion batteries (LIBs) due to their high theoretical specific capacity. In this work, spinel-structured (CrMnCoNiZn) 3 O 4 HEO nanoparticles with five elements in equal molar ratio is first generated by solution combustion method. (CrMnCoNiZn) 3 O 4 @polypyrrole (PPy) nanocomposites are prepared by in-situ polymerization method. As an anode for lithium-ion batteries, the electrochemical performance of the (CrMnCoNiZn) 3 O 4 @PPy composite outperforms that of (CrMnCoNiZn) 3 O 4 nanoparticles. The capacity is 802 mAh/g after 100 cycles at a current density of 100 mA/g, 416 mAh/g after 1000 cycles at a high current density of 1 A/g, and 360 mAh/g rate capacity at 2 A/g. The excellent electrochemical performance of the composites is mainly due to the fact that the conductive and flexible PPy is encapsulated on the high-entropy oxides, which can alleviate the volume change triggered by extraction-insertion of lithium ions process, as well as enhance the electrical conductivity and reduce the occurrence of some side reactions. Finally, this method of compositing materials can also be used in other HEOs and conductive polymers, providing a new idea to enhance the electrochemical properties of HEOs.

25 ENERGY STORAGE↗
DOE OSTI2022

A laser ultrasonics-based approach for rapid screening of high entropy alloys

The primary objective of this seed project is to develop a laser ultrasonics-based characterization methodology for rapid metallic materials design and discovery via in situ determination of phases, microstructures and elastic properties with respect to temperature. Ultrasonic waves are strongly affected by material microstructure, and therefore, serve as a facile means to probe elastic properties, phase content and their size distributions and volume fractions. In this study, a laser ultrasonic technique will be used to systematically study the evolution of properties in a set of interrelated simple binary alloys and high entropy alloys (HEA). Phase transformations and microstructural changes inferred from the ultrasonic signals will be correlated with electron microscopy data and predictions using calculations of phase diagrams (CALPHAD). The non-contact and non-destructive ultrasonic testing approach developed in this study could overcome several limitations associated with current material characterization methods for materials discovery. It is expected that the products of the proposed work will be utilized to evaluate novel graded composition HEAs currently being developed at the Idaho National Laboratory (INL) using advanced manufacturing methods based on direct energy deposition and spark plasma sintering processes, and contribute to accelerate the discovery of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Boosting electrochemical reaction and suppressing phase transition with a high-entropy O3-type layered oxide for sodium-ion batteries

Complex phase transitions induced by interlayer slides in layered cathode materials lead to poor cycling stability and rate capability for sodium-ion batteries. Herein, we design and prepare a new six-component high-entropy oxide (HEO) layered cathode O3–Na(Fe 0.2 Co 0.2 Ni 0.2 Ti 0.2 Sn 0.1 Li 0.1 )O 2 to enable highly reversible electrochemical reaction and phase-transition behavior. The HEO cathode exhibits good cycling performance (capacity retention of ~81% after 100 cycles at 0.5C) and outstanding rate capability (capacity of ~81 mA h g –1 at 2.0C) due to the higher sodium diffusion coefficient (above 5.75 × 10 –11 cm 2 s –1 ) than most reported O3-type cathodes. Moreover, the high-entropy cathode has superior compatibility with the hard carbon anode and delivers a specific capacity of 90.4 mA h g –1 (energy density of ~267.5 W h kg –1 ). Ex situ X-ray diffraction proves that the high-entropy designing effectively suppresses the intermediate phase change to achieve reversible O3–P3 phase evolution, and in turn stabilizes the layered structure. X-ray absorption spectroscopy and Mössbauer spectrum of 57 Fe suggest that Ni 2+ /Ni 3.5+ , Co 3+ /Co 3.5+ , and part of Fe 3+ /Fe 3.5+ redox reaction contribute the charge compensation. Finally, the enhanced performance can be attributed to the disordered distribution of multi-component transition metals in HEO suppressing the ordering of electric charges and sodium vacancies, thereby inhibiting the interlayer slide and phase transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A laser ultrasonics-based approach for rapid screening of high entropy alloys

This project demonstrates a laser ultrasonics-based characterization methodology for rapid metallic materials design and discovery via in situ determination of phases, microstructures and elastic properties with respect to temperature. Ultrasonic waves are strongly affected by material microstructure, and therefore serve as a facile means to probe elastic properties, phase content and their size distributions and volume fractions. In this study, a laser ultrasonic technique is used to systematically study the evolution of properties in a set of interrelated simple binary alloys and high entropy alloys (HEA). Phase transformations and microstructural changes inferred from the ultrasonic signals will be correlated with electron microscopy data and predictions using calculations of phase diagrams (CALPHAD). The non-contact and non-destructive ultrasonic testing approach developed in this study could overcome several limitations associated with current material characterization methods for materials discovery. It is expected that laser ultrasonics-based methodology developed in this work will be utilized to evaluate novel graded composition HEAs currently being developed at the Idaho National Laboratory (INL) using advanced manufacturing methods based on direct energy deposition and spark plasma sintering processes, and contribute to accelerate the discovery of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Melting temperature of bismuth to 55 GPa using synchrotron X-ray phase contrast imaging

The melting temperature of elemental bismuth under high pressure has been measured to 55 GPa using synchrotron X-ray phase-contrast imaging in the laser-heated diamond anvil cell. Imaging of solid-liquid interface formation, combined with radiometric temperature and X-ray diffraction measurements, reveals a pronounced reduction in melting boundary slope in Bi-V with pressure. The unusually steep initial slope is attributed to low configurational entropy of melting, arising from structural ordering and coordination matching in the cool liquid, while slope reduction is driven by entropy increase correlated with significant liquid structure changes with rising pressure and temperature. Finally, the data rule out kinetic effects on melting in shock compression experiments and demonstrate the need for improved theoretical phase diagrams.

Materials science↗
DOE OSTI2025

Water under hydrophobic confinement: entropy and diffusion

The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by the proximity of a hydrophobic confining wall relative to the bulk diffusion. We report a molecular dynamics simulation using a classical water model investigating the water diffusion near a non-interacting smooth confining wall, which is assumed to imitate a hydrophobic surface, revealing a pronounced diffusion enhancement within several water layers adjacent to the wall. We present evidence that the observed diffusion enhancement can be accounted for, with a quantitative accuracy, using the universal scaling law for liquid diffusion that relates the diffusion rate to the excess entropy. These results show that the scaling law, which has so far only been used for the description of the diffusion in simple liquids, can successfully describe the diffusion in water. It is shown that the law can be used for the analysis of water dynamics under nanoscale hydrophobic confinement, which is currently a subject of intense research activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A new method for detecting abrupt changes in the dependence among multivariate hydrological series based on moving cut total correlation

Knowledge of how to define and estimate the dependence among multivariate hydrological series is essential for detecting abrupt changes in the dependence. Here, in this paper, a new method (BMCTC) is proposed to detect all possible abrupt change points in the dependence among multivariate hydrological series. The total correlation estimated by the matrix-based Renyi's alpha-order entropy functional is firstly introduced to define and measure the dependence strength among multivariate hydrological series. Then, the moving cut total correlation (MCTC) sequence is built by the moving window technique, which is used to measure changes in the dependence strength among multivariate hydrological series. Finally, the Bernaola-Galvan algorithm is used to detect all change points of the MCTC sequence. Simulations are performed to compare the effectiveness of BMCTC with Pearson correlation (BMCPC) and Spearman correlation (BMCSC), Cramer-von Mises (CvM) and copula-based likelihood-ratio (CLR). The results show that all change points are detected by BMCTC regardless of the samples size, but wrong change points or no change points are detected by other methods in most cases. BMCTC is applied to detect change points in the dependence among annual runoff, precipitation and sediment discharge series in the Xiliugou and the Kuyehe River, China. It is found that the dependence among runoff, precipitation and sediment discharge changed abruptly in 1980 and 1996 in the Kuyehe River and in 1999 in the Xiliugou River. These changes are mainly caused by human activities such as construction of water conservancy projects and coal mining.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Thermodynamically Optimized Machine-Learned Reaction Coordinates for Hydrophobic Ligand Dissociation

Ligand unbinding is mediated by its free energy change, which has intertwined contributions from both energy and entropy. It is important, but not easy, to quantify their individual contributions to the free energy profile. We model hydrophobic ligand unbinding for two systems, a methane particle and a C 60 fullerene, both unbinding from hydrophobic pockets in all-atom water. Using a modified deep learning framework, we learn a thermodynamically optimized reaction coordinate to describe the hydrophobic ligand dissociation for both systems. Interpretation of these reaction coordinates reveals the roles of entropic and enthalpic forces as the ligand and pocket sizes change. In both cases, we observe that the free-energy barrier to unbinding is dominated by entropy considerations. Furthermore, the process of methane unbinding is driven by methane solvation, while fullerene unbinding is driven first by pocket wetting and then fullerene wetting. For both solutes, the direct importance of the distance from the binding pocket to the learned reaction coordinate is present, but low. Furthermore, our framework and subsequent feature important analysis thus give useful thermodynamic insight into hydrophobic ligand dissociation problems that are otherwise difficult to glean.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗