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NASA NTRS2004

Modeling the interaction Between Ethylene Diamine and Water Films on the Surface of a Carbon Nanotube

It has been observed that a carbon nanotube (CNT) AFM tip coated with ethylene diamine (EDA) penetrates the liquid water-air interface more easily than an uncoated nanotube tip. The EDA coating remains intact through repeated cycles of dipping and removal. In order to understand the physical basis for this observation, we use ab initio quantum chemistry calculations to study the EDA-CNT-water interaction and to parameterize a force field describing this system. Molecular dynamics (MD) simulations are carried out for EDA-water mixtures and an EDA-coated carbon nanotube immmed in water. These simulations are similar to our earlier MD study that characterized the CNT-water interface. The attractive CNT-EDA and CNT-water interactions arise primarily from van der Waals forces, and the EDA-EDA, EDA-water and water-water interactions are mainly due to hydrogen bond formation. The binding energ of single EDA molecule to the nanotube is nearly three times larger than the corresponding value found for water (4.3 versus 1.5 kcal mol, respectively). The EDA molecules readily stick to and diffuse along the CNT surface. As a resulf mixing of the EDA and water films does not occur on the timescale of the MD simulations. The EDA film reduces the hydrophobicity of the nanotube surface and acts like a prototypical surfactant in stabilizing the suspension of carbon nanotubes in water. For this presentation, we use the MD simulations to determine how the presence of the carbon nanotube surface perturbs the properties of EDA-water mixtures.

Jaffe, Richard L.↗

DOE OSTI2022

Spin–Lattice Relaxation Decoherence Suppression in Vanishing Orbital Angular Momentum Qubits

Multifrequency electron paramagnetic resonance spectroscopy on oriented single crystals of magnetically dilute Gd(III) ions in Gd 0.004 Y 0.996 (trensal) is used to determine the Hamiltonian parameters of the ground 8 S 7/2 term and its phase memory time, Tm, characterizing its coherent spin dynamics. Here, the vanishing orbital angular momentum of the 8 S 7/2 term makes it relatively insensitive to spin–lattice relaxation mediated by magnetoelastic coupling and leads to a T m of 12 μs at 3 K, which is not limited by spin–lattice relaxation.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Spin/valley pumping of resident electrons in WSe2 and WS2 monolayers

Abstract Monolayers of transition metal dichalcogenides are ideal materials to control both spin and valley degrees of freedom either electrically or optically. Nevertheless, optical excitation mostly generates excitons species with inherently short lifetime and spin/valley relaxation time. Here we demonstrate a very efficient spin/valley optical pumping of resident electrons in n-doped WSe 2 and WS 2 monolayers. We observe that, using a continuous wave laser and appropriate doping and excitation densities, negative trion doublet lines exhibit circular polarization of opposite sign and the photoluminescence intensity of the triplet trion is more than four times larger with circular excitation than with linear excitation. We interpret our results as a consequence of a large dynamic polarization of resident electrons using circular light.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Coherent electronic-vibrational dynamics in deuterium bromide probed via attosecond transient-absorption spectroscopy

Ultrafast laser excitation can trigger multiplex coherent dynamics in molecules. Here, we report attosecond transient-absorption experiments addressing simultaneous probing of electronic and vibrational dynamics in a prototype molecule, deuterium bromide (DBr), following its strong-field ionization. Electronic and vibrational coherences in the ionic X$^2\Pi_{3/2}$ and X$^2\Pi_{1/2}$ states are characterized in the Br-$3d$ core-level absorption spectra via quantum beats with 12.6-fs and 19.9-fs periodicities, respectively. Polarization scans reveal that the phase of the electronic quantum beats depends on the probe direction, experimentally showing that the coherent electronic motion corresponds to the oscillation of the hole density along the ionization-field direction. The vibrational quantum beats are found to maintain a relatively constant amplitude, whereas the electronic quantum beats exhibit a partial decrease in time. Quantum wave-packet simulations show that the decoherence effect from the vibrational motion is insignificant because of the parallel relation between the X$^2\Pi_{3/2}$ and X$^2\Pi_{1/2}$ potentials. Finally, a comparison between the DBr and HBr results suggests that rotation motion is responsible for the decoherence since it leads to initial alignment prepared by the strong-field ionization.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Smart Readout of Nondestructive Image Sensors with Single Photon-Electron Sensitivity

Image sensors with nondestructive charge readout provide single-photon or single-electron sensitivity, but at the cost of long readout times. We present a smart readout technique to allow the use of these sensors in visible light and other applications that require faster readout times. The method optimizes the readout noise and time by changing the number of times pixels are read out either statically, by defining an arbitrary number of regions of interest in the array, or dynamically, depending on the charge or energy of interest in the pixel. This technique is tested in a Skipper CCD showing that it is possible to obtain deep subelectron noise, and therefore, high resolution of quantized charge, while dynamically changing the readout noise of the sensor. These faster, low noise readout techniques show that the skipper CCD is a competitive technology even where other technologies such as electron multiplier charge coupled devices, silicon photo multipliers, etc. are currently used. This technique could allow skipper CCDs to benefit new astronomical instruments, quantum imaging, exoplanet search and study, and quantum metrology.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Collective dynamics of polarized spin-half fermions in relativistic heavy-ion collisions

Standard relativistic hydrodynamics has been successful in describing the properties of the strongly interacting matter produced in the heavy-ion collision experiments. Recently, there has been a significant theoretical advancement in this field to explain spin polarization of hadrons emitted in these processes. Although current models have successfully explained some of the experimental data based on the coupling between spin polarization and vorticity of the medium, they still lack a clear understanding of the differential measurements. This is commonly interpreted as an indication that the spin needs to be treated as an independent degree of freedom whose dynamics is not entirely bound to flow circulation. In particular, if the spin is a macroscopic property of the system, in equilibrium its dynamics should follow hydrodynamic laws. Here, we develop a framework of relativistic hydrodynamics which includes spin degrees of freedom from the quantum kinetic theory for Dirac fermions and use it for modeling the dynamics of matter. Following experimental observations, we assume that the polarization effects are small and derive conservation laws for the net baryon current, the energy–momentum tensor and the spin tensor based on the de Groot–van Leeuwen–van Weert definitions of these currents. We present various properties of the spin polarization tensor and its components, analyze the propagation properties of the spin polarization components, and derive the spin-wave velocity for arbitrary statistics. We find that only the transverse spin components propagate, analogously to the electromagnetic waves. Finally, using our framework, we study the space–time evolution of the spin polarization for the systems respecting certain space–time symmetries and calculate the mean spin polarization per particle, which can be compared to the experimental data. We find that, for some observables, our spin polarization results agree qualitatively with the experimental findings and other model calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Nanoscale engineering and dynamic stabilization of mesoscopic spin textures

Thermalization, while ubiquitous in physics, has traditionally been viewed as an obstacle to be mitigated. In contrast, we demonstrate here the use of thermalization in the generation, control, and readout of “shell-like” spin textures with interacting 13 C nuclear spins in diamond, wherein spins are polarized oppositely on either side of a critical radius. The textures span several nanometers and encompass many hundred spins; they are created and interrogated without manipulating the nuclear spins individually. Long-time stabilization is achieved via prethermalization to a Floquet-engineered Hamiltonian under the electronic gradient field: The texture is therefore metastable and robust against spin diffusion. This enables the state to endure over multiple minutes before it decays. Our work on spin-state engineering paves the way for applications in quantum simulation and nanoscale imaging.

42 ENGINEERING↗

DOE OSTI2025

Harnessing the Quantum Zeno Effect in superconducting qubits for particle detection

Superconducting qubits, originally developed for quantum computing, are emerging as a potentially powerful tool for detecting low-energy particle interactions, such as dark matter and neutrinos. These devices can register energy deposits as small as a few meV, dramatically lowering the detection threshold compared to conventional sensors. However, their deployment in rare-event searches is hampered by a critical and unresolved background: Two-Level Systems (TLSes). TLSes are material defects that can scramble qubit frequencies and coherence times in a way that resembles particle energy deposits. Such false signals can critically limit the sensitivity and extend experimental runtimes for qubit-based sensors by years. This talk introduces a novel method to eliminate TLSes as a background source in superconducting qubit-based detectors. By harnessing the Quantum Zeno Effect (QZE), a well-established quantum phenomenon where frequent observation inhibits system evolution, I will discuss the possibility of “freezing” these TLS defects in place. This effectively suppresses their interference, stabilizes qubit behavior, and opens the door to using TLSes themselves as auxiliary sensors. I have already identified target TLSes and observed early signs of QZE-like dynamics in Fermilab-fabricated devices. The method builds on my existing collaborations at Fermilab’s Quantum Information Testbed (QUIET), with access to low muon flux cryogenic facilities 100 meters underground, control electronics, and expert mentors across multiple institutions. By removing a key bottleneck to superconducting sensor deployment, this research targets advancing the development of a general-purpose technique to enhance sensitivity, reduce false positives, and accelerate discovery in searches for dark matter, neutrinos, and other rare phenomena.

Seidel, Olivia [Texas U., Arlington]↗

NASA NTRS2003

Quantum Adiabatic Optimization and Combinatorial Landscapes

In this paper we analyze the performance of the Quantum Adiabatic Evolution (QAE) algorithm on a variant of Satisfiability problem for an ensemble of random graphs parametrized by the ratio of clauses to variables, gamma = M / N. We introduce a set of macroscopic parameters (landscapes) and put forward an ansatz of universality for random bit flips. We then formulate the problem of finding the smallest eigenvalue and the excitation gap as a statistical mechanics problem. We use the so-called annealing approximation with a refinement that a finite set of macroscopic variables (verses only energy) is used, and are able to show the existence of a dynamic threshold gamma = gammad, beyond which QAE should take an exponentially long time to find a solution. We compare the results for extended and simplified sets of landscapes and provide numerical evidence in support of our universality ansatz.

Smelyanskiy, V. N.↗

DOE OSTI2020

Modification to the Hawking temperature of a dynamical black hole by a flow-induced supertranslation

One interesting proposal to solve the black hole information loss paradox without modifying either general relativity or quantum field theory, is the soft hair, a diffeomorphism charge that records the anisotropic radiation in the asymptotic region. This proposal, however, has been challenged, given that away from the source the soft hair behaves as a coordinate transformation that forms an Abelian group, thus unable to store any information. To maintain the spirit of the soft hair but circumvent these obstacles, we consider Hawking radiation as a probe sensitive to the entire history of the black hole evaporation, where the soft hairs on the horizon are induced by the absorption of a null anisotropic flow, generalizing the shock wave considered in [1, 2]. To do so we introduce two different time-dependent extensions of the diffeomorphism associated with the soft hair, where one is the backreaction of the anisotropic null flow, and the other is a coordinate transformation that produces the Unruh effect and a Doppler shift to the Hawking spectrum. Together, they form an exact BMS charge generator on the entire manifold that allows the nonperturbative analysis of the black hole horizon, whose surface gravity, i.e. the Hawking temperature, is found to be modified. The modification depends on an exponential average of the anisotropy of the null flow with a decay rate of 4M, suggesting the emergence of a new 2-D degree of freedom on the horizon, which could be a way out of the information loss paradox.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1973

On Lidar Sounding of the Atmosphere to Estimate Static and Dynamic Characteristics of Aerosol Inhomogeneities

1. A possible application of intensity fluctuations of a pulse light signal reflected by atmospheric aerosols is analyzed by the correlation method to evaluate static (medium sizes, shape) and dynamic (speed and direction of movement, lifetime) characteristics of aerosol inhomogeneities. The aerosol inhomogeneities are assumed to be expanded, pressed, disintegrated and originated constantly in accordance with random laws, the set of inhomogeneities as a whole traveling together with air masses and having predominant movement in wind direction. It is shown that the characteristics of aerosol inhomogeneities considered can be expressed by the coefficients of the correlation function expansion of the reflected signal fluctuation intensity in Tailor series. 2/ Correlation systems for evaluating static and dynamic characteristics of driving objects can be divided into two types according to the kind and quantity of used information: the systems with coordinates of the information removal "points" to be fixed in space, and the systems with a parallel simultaneous information removal at discrete moments of time. The systems for determination of wind direction considered in are the examples of the first type system. However, the operating information removal for two points is insufficient to estimate completely static and dynamic characteristics of inhomogenities, their quantity ought to be increased up to three of them for two-dimensional problem and up to four of them for three-dimensional problem as it is usually done in the ionospheric studies. The second type systems are used for the investigation of a medium shape and speed of the clouds according to photographs made from satellites. These systems are also used for solution of navigation problems. The use of optical quantum generators with a scanning beam is seen to increase greatly the working information removal in comparison with the first type systems. Nevertheless, scanning rate is not sufficient sometimes in order· to consider a general picture of aerosol inhomogeneities to be stationary. In this connection the use of the systems of second type treatment becomes a matter of essential difficulty. 3. Aerosol inhomogeneities simulation has been carried out on the basis of the digital computer experiments with the aim of estimating static and dynamic characteristics of inhomogeneities by an optical beam in the atmosphere at different scanning procedures. The dependence of determination accuracy of these characteristics on the type of chosen laws of aerosol particle distribution in the atmosphere, the parameters of inhomogeneities geometry, their speed and the law of scanning have been obtained.

Zuev, V. E.↗

DOE OSTI2021

Temperature-Dependent Properties of Molten Li 2 BeF 4 Salt Using Ab Initio Molecular Dynamics

Molten lithium tetrafluoroberyllate (Li 2 BeF 4 ) salt, also known as FLiBe, with a 2:1 mixture of LiF and BeF 2 is being proposed as a coolant and solvent in advanced nuclear reactor designs, such as the molten salt reactor or the fluoride salt cooled high-temperature reactor. We present the results on the structure and properties of FLiBe over a wide range of temperatures, 0–2000 K, from high-throughput ab initio molecular dynamics simulation using a supercell model of 504 atoms. The variations in the local structures of solid and liquid FLiBe with temperature are discussed in terms of a pair distribution function, coordination number, and bond angle distribution. The temperature-dependent electronic structure and optical and mechanical properties of FLiBe are calculated. The optical and mechanical property results are reported for the first time. The results above and below the melting temperature (~732 K) are compared with the experimental data and with data for crystalline FLiBe. The electronic structure and interatomic bonding results are discussed in correlation with the mechanical strength. A novel concept of total bond order density (TBOD), an important quantum mechanical parameter, is used to characterize the internal cohesion and strength in the simulated models. The results show a variation in the rate of change in properties in solid and liquid phases with anomalous behavior across the melting region. The observed trend is the decrease in mechanical strength, band gap, and TBOD in a nonlinear fashion as a function of temperature. The refractive index shows a surprising minimum at 850 K, among the tested temperatures, which lies above the melting point. These findings provide a new platform to understand the interplay between the temperature-dependent structures and properties of FLiBe salt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride

Abstract Laser-driven coherent phonons can act as modulated strain fields and modify the adiabatic ground state topology of quantum materials. Here we use time-dependent first-principles and effective model calculations to simulate the effect of the coherent phonon induced by strong terahertz electric field on electronic carriers in the topological insulator ZrTe 5 . We show that a coherent A 1g Raman mode modulation can effectively pump carriers across the band gap, even though the phonon energy is about an order of magnitude smaller than the equilibrium band gap. We reveal the microscopic mechanism of this effect which occurs via Landau–Zener-Stückelberg tunneling of Bloch electrons in a narrow region in the Brillouin zone center where the transient energy gap closes when the system switches from strong to weak topological insulator. The quantum dynamics simulation results are in excellent agreement with recent pump-probe experiments in ZrTe 5 at low temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Photometric and Kinematic Study of the Open Clusters SAI 44 and SAI 45

We carry out a detailed photometric and kinematic study of the poorly studied sparse open clusters SAI 44 and SAI 45 using ground-based BVR {sub c} I {sub c} data supplemented by archival data from Gaia eDR3 and Pan-STARRS. The stellar memberships are determined using a statistical method based on Gaia eDR3 kinematic data, and we found 204 members in SAI 44 while only 74 members are identified in SAI 45. The average distances to SAI 44 and SAI 45 are calculated to be 3670 ± 184 and 1668 ± 47 pc. The logarithmic age of the clusters are determined to be 8.82 ± 0.10 and 9.07 ± 0.10 yr for SAI 44 and SAI 45, respectively. The color–magnitude diagram of SAI 45 hosts an extended main-sequence turnoff (eMSTO). The apparent age spread is found to be similar to the apparent age spread predicted on the basis of the age spread and cluster age relation predicted by rotation models. This indicates that eMSTO is a stellar evolution rather than star formation phenomenon in SAI 45. We conclude that eMSTO in SAI 45 is mainly caused by the different rotation rates of stars as the SYCLIST synthetic population with different rotation rates was able to reproduce the observed eMSTO, and stars in the red part of the eMSTO were preferentially concentrated in the inner region, which again hints at different rotations being the reason for the extension in the upper MS. This finding supports the theory attributing the origin of eMSTO to the different rotations of eMSTO stars. The mass function slopes are obtained as -2.24 ± 0.66 and -2.58 ± 3.20 in the mass rages 2.426–0.990 M{sub ⊙} and 2.167–1.202 M{sub ⊙} for SAI 44 and SAI 45, respectively. SAI 44 exhibits the signature of mass segregation while we found weak evidence of mass segregation in SAI 45 possibly due to tidal stripping. The dynamical relaxation times of these clusters indicate that both clusters are in a dynamically relaxed state. Using the AD-diagram method, the apex coordinates are found to be ([[Formula]], -[[Formula]]) for SAI 44 and (-[[Formula]], -[[Formula]]) for SAI 45. The average space velocity components of the clusters SAI 44 and SAI 45 are calculated in units of km s{sup -1} as (-15.14 ± 3.90, -19.43 ± 4.41, -20.85 ± 4.57) and (28.13 ± 5.30, -9.78 ± 3.13, -19.59 ± 4.43), respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Photophysics and Carrier Dynamics of Lasing in Quasi-2D Lead Halide Perovskites

Quasi-2D perovskites have recently been extensively studied due to their narrow-bandwidth-tunable emission, solution processability, and applicability as optical gain media. Quasi-2D perovskites are composed of inorganic perovskite crystal layers encapsulated with a bulky organic ligand such as phenylethylammonium, endowing the perovskite with a quantum-well structure and improved stability. In this article, we explore the photophysics of a quasi-2D metal halide perovskite as a promising light-harvesting and emitting medium. We find it exhibits high optical absorption (~10 5 cm -1 ) and an optically pumped amplified spontaneous emission threshold at 623 μJ/cm 2 . We study charge transfer processes in the complex mixed quantum wells of these perovskites through transient absorption and time-resolved photoluminescence measurements and develop a phenomenological model that incorporates optical gain for lasing. Further, while both free carriers and excitons are observed, we show surprisingly that photoluminescence is dominated by excitons despite the relatively small binding energy (~16 meV) of the low-energy band edge. Additionally, we extract the rates of exciton relaxation pathways, revealing a relatively large radiative term of 4.6 x 10 8 s -1 as well as an exciton-exciton annihilation term of 3.6 x 10 -13 cm 3 s -1 that is 3 orders of magnitude smaller than in similar quasi-2D perovskites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Variational Optical Phase Learning on a Continuous-Variable Quantum Compiler

Quantum process learning is a fundamental primitive that draws inspiration from machine learning with the goal of better studying the dynamics of quantum systems. One approach to quantum process learning is quantum compilation, whereby an analog quantum operation is digitized by compiling it into a series of basic gates. While there has been significant focus on quantum compiling for discrete-variable systems, the continuous-variable (CV) framework has received comparatively less attention. We present an experimental implementation of a CV quantum compiler that uses two-mode squeezed light to learn a Gaussian unitary operation. We demonstrate the compiler by learning a parameterized linear phase unitary through the use of target and control phase unitaries to demonstrate a factor of 5.4 increase in the precision of the phase estimation and a 3.6-fold acceleration in the time-to-solution metric when leveraging quantum resources. We further show how our approach can be extended to higher-dimensional compilation tasks. Our results are enabled by the tunable control of our cost landscape via variable squeezing, thus providing a critical framework to simultaneously increase precision and reduce time-to-solution.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Measurements of nonequilibrium interatomic forces using time-domain x-ray scattering

Here, we demonstrate an experimental approach to determining the excited-state interatomic forces using femtosecond x-ray pulses from an x-ray free-electron laser. We determine experimentally the excited-state interatomic forces that connect photoexcited carriers to the nonequilibrium lattice dynamics in the prototypical Peierls-distorted material, bismuth. The forces are obtained by a constrained least-squares fit of a pairwise interatomic force model to the excited-state phonon dispersion relation as measured by the time- and momentum-resolved x-ray diffuse scattering. We find that photoexcited carriers weaken predominantly the nearest-neighbor forces, which drives the measured softening of the transverse acoustic modes throughout the Brillouin zone as well as the zone-center A 1g optical mode. This demonstrates a bond-selective approach to measuring electron-phonon coupling relevant to a broad range of photoinduced phase transitions and transient light-driven states in quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Multiple-carrier-lifetime model for carrier dynamics in InGaN/GaN LEDs with a non-uniform carrier distribution

Here we introduce a multiple-carrier-lifetime model (MCLM) for light-emitting diodes (LEDs) with non-uniform carrier distribution, such as in multiple-quantum-well (MQW) structures. By employing the MCLM, we successfully explain the modulation response of V-pit engineered MQW LEDs, which exhibit an S 21 roll-off slower than –20 dB/decade. Using the proposed model and employing a gradient descent method, we extract effective recombination and escape lifetimes by averaging the carrier behavior across the quantum wells. Our results reveal slower effective carrier recombination and escape in MQW LEDs compared with LEDs emitting from a single QW, indicating the advantages of lower carrier density achieved through V-pit engineering. Notably, the effective carrier recombination time is more than one order of magnitude lower than the effective escape lifetime, suggesting that most carriers in the quantum wells recombine, while the escape process remains weak. To ensure the reliability and robustness of the MCLM, we subject it to a comprehensive threefold validation process. This work confirms the positive impact of spreading carriers into several quantum wells through V-pit engineering. In addition, the MCLM is applicable to other LEDs with a non-uniform carrier distribution, such as micro-LEDs with significant surface recombination and non-uniform lateral carrier profiles.

42 ENGINEERING↗