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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,009 records · Page 56
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DOE OSTI2015

On the measurability of quantum correlation functions

The concept of correlation function is widely used in classical statistical mechanics to characterize how two or more variables depend on each other. In quantum mechanics, on the other hand, there are observables that cannot be measured at the same time; the so-called incompatible observables. This prospect imposes a limitation on the definition of a quantum analog for the correlation function in terms of a sequence of measurements. Here, based on the notion of sequential weak measurements, we circumvent this limitation by introducing a framework to measure general quantum correlation functions, in principle, independently of the state of the system and the operators involved. To illustrate, we propose an experimental configuration to obtain explicitly the quantum correlation function between two Pauli operators, in which the input state is an arbitrary mixed qubit state encoded on the polarization of photons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Correlation functions for a spin-(1/2) Ising-XYZ diamond chain: Further evidence for quasi-phases and pseudo-transitions

One-dimensional systems with short-range interactions cannot exhibit a long-range order at nonzero temperature. However, there are some particular one-dimensional models, such as the Ising–Heisenberg spin models with a variety of lattice geometries, which exhibit unexpected behavior similar to the discontinuous or continuous temperature-driven phase transition. Although these pseudo-transitions are not true temperature-driven transitions showing only abrupt changes or sharp peaks in thermodynamic quantities, they may be confused while interpreting experimental data. Here we consider the spin-(1/2) Ising-XYZ diamond chain in the regime when the model exhibits temperature-driven pseudo-transitions. We provide a detailed investigation of several correlation functions between distant spins that illustrates the properties of quasi-phases separated by pseudo-transitions. Inevitably, all correlation functions show the evidence of pseudo-transition, which are supported by the analytical solutions and, besides we provide a rigorous analytical investigation around the pseudo-critical temperature. It is worth to mention that the correlation functions between distant spins have an extremely large correlation length at pseudo-critical temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Geometrical correlations as a resource for nonlocal extractable work

In this paper, we aim to describe nonlocal extractable work in terms of geometrical correlations, in an attempt to characterize the latter as a resource for the first. Principally, we are going to show an analytical expression that relates these two quantities for two-qubit Bell-diagonal states. This expression is displayed when the correlations are geometrically defined by using the Schatten 1-norm to measure distances among quantum states in the Hilbert space. Additionally, we are also going to show – outside the family of Bell-diagonal states – the existence of correlated bipartite passive states, implying that nonzero correlations are not a sufficient condition for nonlocal work extraction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Topological approach to electron correlations at fractional quantum Hall effect

Highlights: • Braids in 2D electron systems in magnetic field acquire a cyclotron metrics. • Commensurability of 2D braids with Wigner crystal of electrons leads to FQHE. • Homotopy invariants define the hierarchy of FQHE universal in all 2D Hall systems. • Composite fermions illustrate multiloop braids in the simplest homotopy case. • Correlations in FQHE reveal long-range quantum entanglement of all electrons. The classification of homotopy invariants in interacting multi-electron 2D systems at quantizing magnetic fields is presented, explaining the topologically protected correlations occurring at integer and fractional quantum Hall effects. The long-range quantum entanglement is essential for homotopy correlated phases in contrast to the binary entanglement for conventional phases with local order parameters. The classification of homotopy long-range correlated phases induced by the Coulomb interaction of electrons has been derived in terms of homotopy invariants, which are universal and robust against local disorder and single-particle crystal field, as illustrated by experimental observations in various materials with different microscopic structure, like GaAs 2DES, graphene monolayer and bilayer and in Chern topological insulators. The homotopy phases are demonstrated to be topologically protected and immune to single-particle perturbations, temperature chaos and variation of the electron interaction strength. The nonzero repulsive interaction between electrons is shown, however, to be essential for the definition of the homotopy invariants, which disappear in gaseous systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

The role of correlations in uncertainty quantification of transportation relevant fuel models

Large reaction mechanisms are often used to describe the combustion behavior of transportation-relevant fuels like gasoline, where these are typically represented by surrogate blends, e.g., n-heptane/iso-octane/toluene. We describe efforts to quantify the uncertainty in the predictions of such mechanisms at realistic engine conditions, seeking to better understand the robustness of the model as well as the important reaction pathways and their impacts on combustion behavior. In this work, we examine the importance of taking into account correlations among reactions that utilize the same rate rules and those with multiple product channels on forward propagation of uncertainty by Monte Carlo simulations. Automated means are developed to generate the uncertainty factor assignment for a detailed chemical kinetic mechanism, by first uniquely identifying each reacting species, then sorting each of the reactions based on the rate rule utilized. Simulation results reveal that in the low temperature combustion regime for iso-octane, the majority of the uncertainty in the model predictions can be attributed to low temperature reactions of the fuel sub-mechanism. The foundational, or small-molecule chemistry (C 0 -C 4 ) only contributes significantly to uncertainties in the predictions at the highest temperatures (Tc=900 K). Accounting for correlations between important reactions is shown to produce non-negligible differences in the estimates of uncertainty. Including correlations among reactions that use the same rate rules increases uncertainty in the model predictions, while accounting for correlations among reactions with multiple branches decreases uncertainty in some cases. Significant non-linear response is observed in the model predictions depending on how the probability distributions of the uncertain rate constants are defined.Finally, we concluded that care must be exercised in defining these probability distributions in order to reduce bias, and physically unrealistic estimates in the forward propagation of uncertainty for a range of UQ activities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

ComDMFT v.2.0: Fully self-consistent ab initio GW+EDMFT for the electronic structure of correlated quantum materials

ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles self-consistently. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. Further, this implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Assumed non-persistent environmental chemicals in human adipose tissue; matrix stability and correlation with levels measured in urine and serum

The aim of this study was to (1) optimize a method for the measurement of parabens and phenols in adipose tissue, (2) evaluate the stability of chemical residues in adipose tissue samples, and (3) study correlations of these compounds in urine, serum, and adipose tissue. Samples were obtained from adults undergoing trauma surgery. Nine phenols and seven parabens were determined by isotope diluted TurboFlow-LC-MS/MS. The analytical method showed good accuracy and precision. Limits of detection (LOD) for parabens and phenols ranged from 0.05 to 1.83 ng/g tissue. Good recovery rates were found, even when biological samples remained defrosted up to 24 h. Benzophenone-3 (BP-3; range of values: 70% of adipose tissue samples, while bisphenol-A (BPA; 40% of adipose tissue samples. In general, levels were similar between adipose tissue and serum, while a correlation between adipose tissue and urine was only found for BP-3. In conclusion, adipose tissue samples in this study were found to contain environmental chemicals considered to be non-persistent, whose levels were weakly or not at all correlated with the urine burden. Therefore, adipose tissue may potentially provide additional information to that obtained from other biological matrices. Further investigations are warranted to explore whether adipose tissue might be a suitable matrix for assessment of the consequences for human health of mid/long-term exposure to these chemicals. - Highlights: • We analyzed levels of endocrine disruptors in adipose tissue, serum and urine. • We found BPA, TCS, BP-3, 2-PP and MeP in >40% of the adipose tissue samples. • Adipose tissue levels of npEDCs did not correlate with those in urine or serum. • Adipose tissue levels may have a different biological meaning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

A correlation based fault detection method for short circuits in battery packs

Here this paper presents a fault detection method for short circuits based on the correlation coefficient of voltage curves. The proposed method utilizes the direct voltage measurements from the battery cells, and does not require any additional hardware or effort in modeling during fault detection. Moreover, the inherent mathematical properties of the correlation coefficient ensure the robustness of this method as the battery pack ages or is imbalanced in real applications. In order to apply this method online, the recursive moving window correlation coefficient calculation is adopted to maintain the detection sensitivity to faults during operation. An additive square wave is designed to prevent false positive detections when the batteries are at rest. The fault isolation can be achieved by identifying the overlapped cell in the correlation coefficients with fault flags. Simulation and experimental results validated the feasibility and demonstrated the advantages of this method.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Correlation among far-infrared reflection modes, crystal structures and dielectric properties of Ba(Zn{sub 1/3}Nb{sub 2/3})O{sub 3}–CaTiO{sub 3} ceramics

Highlights: • Crystal symmetry decreases with CT concentration from cubic to hexagonal structure. • Lattice constants as well as the ordered degree change with CT concentration. • Ordered structures turn from 1:1 to 1:2 ordering with change of crystal structures. • There is a correlation between FIR phonon modes and dielectric properties. • There is a correlation between FIR phonon modes and crystal structures. - Abstract: Ba(Zn{sub 1/3}Nb{sub 2/3})O{sub 3} (BZN)–CaTiO{sub 3} (CT) microwave dielectric ceramics were synthesized at 1395 °C for 4 h using conventional solid-state sintering technique with different CT contents. The ceramics were characterized by X-ray diffraction (XRD) and far-infrared reflection (FIR) spectroscopy to evaluate correlations among crystal structures, dielectric properties, and infrared modes. XRD results showed that crystal symmetry decreased with increased CT concentration from cubic to hexagonal structure, and lattice constants and ordered degree changed accordingly. Ordered phases transformed from 1:1 to 1:2 ordered structure with crystal-structure change. FIR results demonstrated that two new IR active modes appeared at 300 cm{sup −1}, and another new mode appeared at 600 cm{sup −1} for the x ≥ 0.60 sample, which agreed with the change in crystal structures as confirmed by XRD results. Correlations between FIR modes and dielectric properties were established.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Evaluation of particle–anti-particle scaled correlation within effective models

Correlations and fluctuations of physical quantities are known to play an important role in phase transitions and critical phenomena. In recent years some experimental attempts were made in the scope of the Beam Energy Scan program to locate a possible critical point in the QCD phase diagram. In this work we use the Nambu–Jona-Lasinio model to investigate the off-diagonal quark susceptibility, which is related to the quark–anti-quark scaled correlation at the mean field level. We show that this correlation has a significant peak near the critical point and, therefore, may be a useful quantity to measure in experiment. We further study the effects of a repulsive vector coupling, which reduces the strength of the scaled correlation near the critical point.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Enhanced expression of CD31/platelet endothelial cell adhesion molecule 1 (PECAM1) correlates with hypoxia inducible factor-1 alpha (HIF-1α) in human glioblastoma multiforme

Glioblastoma multiforme (GBM) is characterized by numerous abnormal blood vessels, which rapidly proliferate and invade brain tissue and express different angiogenic factors. In this study we have investigated whether the expression levels of CD31/ PECAM1 are deregulated in human GBM tissue specimens and we have also correlated the expression levels of CD31/PECAM1 with those of HIF-1α. Finally, we have established a correlation between the expression levels of CD31/PECAM1 and HIF-1α, and those of two other biomarkers, namely N-cadherin and ADAM-10, of aggressiveness in the same tumors. Results have shown an increased expression of CD31/PECAM1 correlated to HIF-1α expression, confirming evidence demonstrating that different types of tumor are able to trigger aberrant angiogenesis through HIF-1α. Moreover, we also established a further correlation among CD31/PECAM1 and HIF-1α and N-cadherin and ADAM-10, two other markers of aggressiveness in the same tumors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

A topological superconductor tuned by electronic correlations

A topological superconductor, characterized by either a chiral order parameter or a topological surface state in proximity to bulk superconductivity, is foundational to topological quantum computing. A key open challenge is whether electron-electron interactions can tune such topological superconducting phases. Here, we provide experimental signatures of a unique topological superconducting phase in competition with electronic correlations in 10-unit-cell thick FeTe x Se 1-x films grown on SrTiO 3 substrates. When the Te content x exceeds 0.7, we observe a topological transition marked by the emergence of a superconducting surface state. Near the FeTe limit, the system undergoes another transition where the surface state disappears, and superconductivity is suppressed. Theory suggests that electron-electron interactions in the odd-parity xy− band drives this second topological transition. The flattening and eventual decoherence of d xy -derived bands track the superconducting dome, linking correlation effects directly to superconducting coherent transport. Our work establishes many-body electronic correlations as a sensitive knob for tuning topology and superconductivity, offering a pathway to engineer new topological phases in correlated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Measuring spin correlation between quarks during QCD confinement

The vacuum is now understood to have a rich and complex structure, characterized by fluctuating energy fields and a condensate of virtual quark–antiquark pairs. The spontaneous breaking of the approximate chiral symmetry, signalled by the nonvanishing quark condensate $\langle$$q\bar{q}$$\rangle$, is dynamically generated through topologically nontrivial gauge configurations such as instantons. The precise mechanism linking the chiral symmetry breaking to the mass generation associated with quark confinement remains a profound open question in quantum chromodynamics (QCD)—the fundamental theory of strong interaction. High-energy proton–proton collisions could liberate virtual quark–antiquark pairs from the vacuum that subsequently undergo confinement to form hadrons, whose properties could serve as probes into QCD confinement and the quark condensate. Here we report evidence of spin correlations in $Λ\bar{Λ}$ hyperon pairs inherited from spin-correlated strange quark–antiquark virtual pairs. Measurements by the STAR experiment at the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory reveal a relative polarization signal of (18 ± 4)% that links the virtual spin-correlated quark pairs from the QCD vacuum to their final-state hadron counterparts. Crucially, this correlation vanishes when the hyperon pairs are widely separated in angle, consistent with the decoherence of the quantum system. Our findings provide a new experimental model for exploring the dynamics and interplay of quark confinement and entanglement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Nucleation and growth of blue phase liquid crystals on chemically-patterned surfaces: a surface anchoring assisted blue phase correlation length

In condensed matter, the correlation length is an essential parameter which describes the distance over which a material maintains its structural properties. In liquid crystals, for the orientational order parameter this characteristic length is of the order of nanometers, while in solid crystals it can extend to macroscopic length scales. Here, we report the measurement of the correlation length, or persistence length, of the crystallographic orientation of blue phases (BPs)—chiral liquid crystals with long-range 3D-crystalline structures and submicron-sized lattice-parameters. These materials exhibit phase transformations that have been identified as the liquid analog of crystal-crystal martensitic transformations. In this work, we use liquid epitaxial growth to achieve spontaneous BP-crystal nucleation and subsequent growth. Specifically, we design patterned substrates made of a binary array of regions with different liquid crystal anchoring, which facilitate a uniform nucleation and growth of BP-crystals with (100)-lattice orientation and a simple cubic symmetry. Furthermore, our results indicate that this simple cubic BP, the so-called blue phase II (BPII), forms first on the patterned surface, thereby propagating the growth of domains in directions parallel or perpendicular to the patterned regions. These results are used to understand the emergence of a surface anchoring assisted BPII-correlation length, taken as the distance over which the BP preserves its lattice orientation, as a function of time and pattern characteristics. We found that BPII single crystals can be achieved on patterned regions whose lateral dimensions are equal to or larger than 10 μm, consistent with our measurements of the BPII-correlation length. This newly acquired understanding of the role of surfaces on the formation of BPs is then used to design processes that permit formation of macroscopically large mono-domain, single-crystal BPs by relying on significantly reduced patterned areas (only part of the area is patterned), a feature that could benefit the applications of this intriguing class of materials.

correlation length↗
DOE OSTI2013

Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation

We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an antisymmetric geminal power reference, two features not present in traditional coupled cluster that facilitate a nearly exact description of the strong electron correlations in minimal-basis N{sub 2} bond breaking. In double-ζ treatments of the HF and H{sub 2}O bond dissociations, where both weak and strong correlations are important, this polynomial cost method proves more accurate than either traditional coupled cluster or complete active space perturbation theory. These preliminary successes suggest a deep connection between the ways in which cluster operators and Jastrow factors encode correlation.

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

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation

Despite their unmatched success for many applications, commonly used local, semi-local, and hybrid density functionals still face challenges when it comes to describing long-range interactions, static correlation, and electron delocalization. Density functionals of both the occupied and virtual orbitals are able to address these problems. The particle-hole (ph-) Random Phase Approximation (RPA), a functional of occupied and virtual orbitals, has recently known a revival within the density functional theory community. Following up on an idea introduced in our recent communication [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013)], we formulate more general adiabatic connections for the correlation energy in terms of pairing matrix fluctuations described by the particle-particle (pp-) propagator. With numerical examples of the pp-RPA, the lowest-order approximation to the pp-propagator, we illustrate the potential of density functional approximations based on pairing matrix fluctuations. The pp-RPA is size-extensive, self-interaction free, fully anti-symmetric, describes the strong static correlation limit in H{sub 2}, and eliminates delocalization errors in H{sub 2}{sup +} and other single-bond systems. It gives surprisingly good non-bonded interaction energies – competitive with the ph-RPA – with the correct R{sup −6} asymptotic decay as a function of the separation R, which we argue is mainly attributable to its correct second-order energy term. While the pp-RPA tends to underestimate absolute correlation energies, it gives good relative energies: much better atomization energies than the ph-RPA, as it has no tendency to underbind, and reaction energies of similar quality. The adiabatic connection in terms of pairing matrix fluctuation paves the way for promising new density functional approximations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Strong electron correlation in UO{sub 2}{sup −}: A photoelectron spectroscopy and relativistic quantum chemistry study

The electronic structures of actinide systems are extremely complicated and pose considerable challenges both experimentally and theoretically because of significant electron correlation and relativistic effects. Here we report an investigation of the electronic structure and chemical bonding of uranium dioxides, UO{sub 2}{sup −} and UO{sub 2}, using photoelectron spectroscopy and relativistic quantum chemistry. The electron affinity of UO{sub 2} is measured to be 1.159(20) eV. Intense detachment bands are observed from the UO{sub 2}{sup −} low-lying (7sσ{sub g}){sup 2}(5fϕ{sub u}){sup 1} orbitals and the more deeply bound O2p-based molecular orbitals which are separated by a large energy gap from the U-based orbitals. Surprisingly, numerous weak photodetachment transitions are observed in the gap region due to extensive two-electron transitions, suggesting strong electron correlations among the (7sσ{sub g}){sup 2}(5fϕ{sub u}){sup 1} electrons in UO{sub 2}{sup −} and the (7sσ{sub g}){sup 1}(5fϕ{sub u}){sup 1} electrons in UO{sub 2}. These observations are interpreted using multi-reference ab initio calculations with inclusion of spin-orbit coupling. The strong electron correlations and spin-orbit couplings generate orders-of-magnitude more detachment transitions from UO{sub 2}{sup −} than expected on the basis of the Koopmans’ theorem. The current experimental data on UO{sub 2}{sup −} provide a long-sought opportunity to arbitrating various relativistic quantum chemistry methods aimed at handling systems with strong electron correlations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Two dimensional symmetric correlation functions of the S-circumflex operator and two dimensional Fourier transforms: Considering the line coupling for P and R lines of linear molecules

The refinement of the Robert-Bonamy (RB) formalism by considering the line coupling for isotropic Raman Q lines of linear molecules developed in our previous study [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] has been extended to infrared P and R lines. In these calculations, the main task is to derive diagonal and off-diagonal matrix elements of the Liouville operator iS{sub 1} − S{sub 2} introduced in the formalism. When one considers the line coupling for isotropic Raman Q lines where their initial and final rotational quantum numbers are identical, the derivations of off-diagonal elements do not require extra correlation functions of the S-circumflex operator and their Fourier transforms except for those used in deriving diagonal elements. In contrast, the derivations for infrared P and R lines become more difficult because they require a lot of new correlation functions and their Fourier transforms. By introducing two dimensional correlation functions labeled by two tensor ranks and making variable changes to become even functions, the derivations only require the latters’ two dimensional Fourier transforms evaluated at two modulation frequencies characterizing the averaged energy gap and the frequency detuning between the two coupled transitions. With the coordinate representation, it is easy to accurately derive these two dimensional correlation functions. Meanwhile, by using the sampling theory one is able to effectively evaluate their two dimensional Fourier transforms. Thus, the obstacles in considering the line coupling for P and R lines have been overcome. Numerical calculations have been carried out for the half-widths of both the isotropic Raman Q lines and the infrared P and R lines of C{sub 2}H{sub 2} broadened by N{sub 2}. In comparison with values derived from the RB formalism, new calculated values are significantly reduced and become closer to measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗