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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Semiclassical transition state theory through the lens of the restricted partition function

The wide adoption of transition state theory in resolving the rates of molecular processes relies on the simplification from reducing the formal and numerical expense of dynamics by a geometric constraint. Such a reduction is at odds with the uncertainty in localization that the uncertainty principle requires. While many forms of semiclassical transition state theory (SCTST) have been aimed at addressing this challenge, a popular approach has relied on resolving the underlying phase space structure of the exact rate formula to leverage Bohr–Sommerfeld quantization. Here, the Hernandez–Miller SCTST reframed the thermal rate formula into an integral of the so-called restricted partition function (RPF) over the action associated with the reaction. The density-of-state SCTST has reframed the rate formula in terms of the instanton’s density of states (DoS). Here, we show the relationship between the RPF-SCTST and the DoS-SCTST and derive the latter from the former. In this way, we help unify these branches of SCTST and provide a clearer formalism for future advances.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Optical control of interatomic interaction in a Bose condensate

We propose to control the interatomic interaction in a Bose condensate by using optical beams forming an atomic trap. It is shown that for a Bose condensate in a double-well optical potential the nonresonant quantized radiation simulates a change in the interatomic interaction in the well. The magnitude and sign of this change can be effectively controlled by varying the frequency of the radiation source forming the trap. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

ICECUBE NEUTRINOS AND LORENTZ INVARIANCE VIOLATION

The IceCube neutrino telescope has found so far no evidence of gamma-ray burst (GRB) neutrinos. We here notice that these results assume the same travel times from source to telescope for neutrinos and photons, an assumption that is challenged by some much-studied pictures of spacetime quantization. We briefly review previous results suggesting that limits on quantum-spacetime effects obtained for photons might not be applicable to neutrinos, and we then observe that the outcome of GRB-neutrino searches could depend strongly on whether one allows for neutrinos to be affected by the minute effects of Lorentz invariance violation (LIV) predicted by some relevant quantum-spacetime models. We discuss some relevant issues using as an illustrative example three neutrinos that were detected by IceCube in good spatial coincidence with GRBs, but hours before the corresponding gamma rays. In general, this could happen if the earlier arrival reflects quantum-spacetime-induced LIV, but, as we stress, some consistency criteria must be enforced in order to properly test such a hypothesis. Our analysis sets the stage for future GRB-neutrino searches that could systematically test the possibility of quantum-spacetime-induced LIV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Tailoring the energy distribution and loss of 2D plasmons

Here, the ability to tailor the energy distribution of plasmons at the nanoscale has many applications in nanophotonics, such as designing plasmon lasers, spasers, and quantum emitters. To this end, we analytically study the energy distribution and the proper field quantization of 2D plasmons with specific examples for graphene plasmons. We find that the portion of the plasmon energy contained inside graphene (energy confinement factor) can exceed 50%, despite graphene being infinitely thin. In fact, this very high energy confinement can make it challenging to tailor the energy distribution of graphene plasmons just by modifying the surrounding dielectric environment or the geometry, such as changing the separation distance between two coupled graphene layers. However, by adopting concepts of parity-time symmetry breaking, we show that tuning the loss in one of the two coupled graphene layers can simultaneously tailor the energy confinement factor and propagation characteristics, causing the phenomenon of loss-induced plasmonic transparency.

2D plasmons↗
DOE OSTI2014

Frustration of resonant preheating by exotic kinetic terms

We study the effects of exotic kinetic terms on parametric resonance during the preheating epoch of the early universe. Specifically, we consider modifications to the action of ordinary matter fields motivated by generalized uncertainty principles, polymer quantization, as well as Dirac-Born-Infeld and k-essence models. To leading order in an ''exotic physics'' scale, the equations of motion derived from each of these models have the same algebraic form involving a nonlinear self-interaction in the matter sector. Neglecting spatial dependence, we show that the nonlinearity effectively shuts down the parametric resonance after a finite time period. We find numeric evidence that the frustration of parametric resonance persists to spatially inhomogenous matter in (1+1)-dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

General covariance constraints on cosmological correlators

We study the extent to which diffeomorphism invariance restricts the properties of the perturbations in single scalar field cosmological models. We derive a set of identities that constrain the connected correlators of the cosmological perturbations, as well as the one-particle-irreducible vertices of the theory in any gauge. These identities are the analogues of Slavnov-Taylor identities in gauge theories, and follow essentially from diffeomorphism invariance alone. Yet because quantization requires diffeomorphism invariance to be broken, they not only reflect invariance under diffeomorphisms, but also how the latter has been broken by gauge fixing terms. In order not to lose the symmetry altogether, we cannot simply set some fields to zero, as is usually done in cosmological perturbation theory, but need to decouple them smoothly and make sure that they do not contribute to cosmological correlators in the decoupling limit. We use these identities to derive a set of consistency relations between bispectra and power spectra of cosmological perturbations in different gauges. Without additional assumptions, these consistency relations just seem to reflect the redundancy implied by diffeomorphisms. But when combined with analyticity, in a formulation of the theory in which auxiliary fields have been integrated out, we recover novel and previously derived relations that follow from invariance under both time and spatial diffeomorphisms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Scalar and tensor perturbations in loop quantum cosmology: high-order corrections

Loop quantum cosmology (LQC) provides promising resolutions to the trans-Planckian issue and initial singularity arising in the inflationary models of general relativity. In general, due to different quantization approaches, LQC involves two types of quantum corrections, the holonomy and inverse-volume, to both of the cosmological background evolution and perturbations. In this paper, using the third-order uniform asymptotic approximations, we derive explicitly the observational quantities of the slow-roll inflation in the framework of LQC with these quantum corrections. We calculate the power spectra, spectral indices, and running of the spectral indices for both scalar and tensor perturbations, whereby the tensor-to-scalar ratio is obtained. We expand all the observables at the time when the inflationary mode crosses the Hubble horizon. As the upper error bounds for the uniform asymptotic approximation at the third-order are ∼< 0.15%, these results represent the most accurate results obtained so far in the literature. It is also shown that with the inverse-volume corrections, both scalar and tensor spectra exhibit a deviation from the usual shape at large scales. Then, using the Planck, BAO and SN data we obtain new constraints on quantum gravitational effects from LQC corrections, and find that such effects could be within the detection of the forthcoming experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Neural architecture codesign for fast physics applications

We develop a pipeline to streamline neural architecture codesign for physics applications to reduce the need for ML expertise when designing models for novel tasks. Our method employs neural architecture search and network compression in a two-stage approach to discover hardware efficient models. This approach consists of a global search stage that explores a wide range of architectures while considering hardware constraints, followed by a local search stage that fine-tunes and compresses the most promising candidates. We exceed performance on various tasks and show further speedup through model compression techniques such as quantization-aware-training and neural network pruning. We synthesize the optimal models to high level synthesis code for FPGA deployment with the hls4ml library. Additionally, our hierarchical search space provides greater flexibility in optimization, which can easily extend to other tasks and domains. We demonstrate this with two case studies: Bragg peak finding in materials science and jet classification in high energy physics, achieving models with improved accuracy, smaller latencies, or reduced resource utilization relative to the baseline models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Development of a Practical Secondary Control for Hardware Microgrids

Practical, vendor-agnostic interoperability guidelines for the secondary control architecture of microgrids (MGs) with multiple grid-forming (GFM) inverter-based resources (IBRs) have not yet been developed. Therefore, this paper proposes a generic and vendor-agnostic secondary control architecture that operates with all GFM IBRs and synchronous generators. This secondary control does not require the use of additional measurement devices in the MG and utilizes the inherent communication systems of the GFM units, such as Modbus TCP/IP. The practical challenges of Modbus registers, such as packet loss and quantization error, and their detrimental impacts on secondary control actions are investigated. The proposed three-stage modification for any secondary control architecture to mitigate these impacts includes: 1) averaging the data read, 2) situational event-triggering of the controller, and 3) finite iteration of the controlling action. The proposed method is validated using a 3-..phi.., 480 V, 60 Hz, 500 kVA laboratory hardware microgrid with commercial two GFM IBRs and one diesel generator. The experimental results corroborates the fact the proposed modification in the secondary control architecture is advantageous for practical usage under erroneous measurements.

communication systems↗
DOE OSTI2020

Analyzing Deep Learning Model Inferences for Image Classification using OpenVINO

It may be desirable to execute deep learning model inferences on an integrated GPU at the edge. While such GPUs are much less powerful than discrete GPUs, it is able to deliver higher floating-point operations per second than a CPU located on the same die. For edge devices, the benefit of moving to lower precision with minimal loss of accuracy to obtain higher performance is also attractive. Hence, we chose 14 deep learning models for image classification to evaluate their inference performance with the OpenVINO toolkit. Then, we analyzed the implementation of the fastest inference model of all the models. The experimental results are promising. Compared to the performance of full-precision (FP32) models, the speedup of the 8-bit (INT8) quantization ranges from 1.02 to 1.56 on an Intel (R) Xeon (R) 4-core CPU, and the speedup of the FP16 models ranges from 1.1 to 2 on an Intel (R) Iris (TM) Pro GPU. For the FP32 models, the GPU is on average 1.5X faster than the CPU.

CPU↗
DOE OSTI2014

SU-E-I-92: Is Photon Starvation Preventing Metal Artifact Reduction Algorithm From Working in KVCT?

Purpose: High density/high atomic number metallic objects create shading and streaking metal artifacts in the CT image that can cause inaccurate delineation of anatomical structures or inaccurate radiation dose calculation. A modified iterative maximum-likelihood polychromatic algorithm for CT (mIMPACT) that models the energy response of detectors, photon interaction processes and beam polychromaticity has successfully reduced metal artifacts in MVCT. Our extension of mIMPACT in kVCT did not significantly reduce metal artifacts for high density metal like steel. We hypothesize that photon starvation may result in the measured data in a commercial kVCT imaging beam. Methods: We measured attenuation of a range of steel plate thicknesses, sandwiched between two 12cm thick solid water blocks, using a Phillips Big Bore CTTM scanner in scout acquisition mode with 120kVp and 200mAs. The transmitted signal (y) was normalized to the air scan signal (y{sub 0}) to get attenuation [i.e., ln(y/y{sub 0})] data for a detector. Results: Below steel plate thickness of 13.4mm, the variations in measured attenuation as a function of view number are characterized by a quantum noise and show increased attenuation with metal thickness. On or above this thickness the attenuation shows discrete levels in addition to the quantum noise. Some views have saturated attenuation value. The histograms of the measured attenuation for up to 36.7mm of steel show this trend. The detector signal is so small that the quantization levels in the analog to digital (A-to-D) converter are visible, a clear indication of photon starvation. Conclusion: Photons reaching the kVCT detector after passing through a thick metal plate are either so low in number that the signal measured has large quantum noise, or are completely absorbed inside the plate creating photon starvation. This is un-interpretable by the mIMPACT algorithm and cannot reduce metal artifacts in kVCT for certain realistic thicknesses of steel hip implants. Moti Raj Paudel is supported by the Vanier Canada Graduate Scholarship, the Endowed Graduate Scholarship in Oncology and the Dissertation Fellowship at the University of Alberta. The authors acknowledge the CIHR operating grant number MOP 53254.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

MO-DE-210-05: Improved Accuracy of Liver Feature Motion Estimation in B-Mode Ultrasound for Image-Guided Radiation Therapy

Purpose: In similarity-measure based motion estimation incremental tracking (or template update) is challenging due to quantization, bias and accumulation of tracking errors. A method is presented which aims to improve the accuracy of incrementally tracked liver feature motion in long ultrasound sequences. Methods: Liver ultrasound data from five healthy volunteers under free breathing were used (15 to 17 Hz imaging rate, 2.9 to 5.5 minutes in length). A normalised cross-correlation template matching algorithm was implemented to estimate tissue motion. Blood vessel motion was manually annotated for comparison with three tracking code implementations: (i) naive incremental tracking (IT), (ii) IT plus a similarity threshold (ST) template-update method and (iii) ST coupled with a prediction-based state observer, known as the alpha-beta filter (ABST). Results: The ABST method produced substantial improvements in vessel tracking accuracy for two-dimensional vessel motion ranging from 7.9 mm to 40.4 mm (with mean respiratory period: 4.0 ± 1.1 s). The mean and 95% tracking errors were 1.6 mm and 1.4 mm, respectively (compared to 6.2 mm and 9.1 mm, respectively for naive incremental tracking). Conclusions: High confidence in the output motion estimation data is required for ultrasound-based motion estimation for radiation therapy beam tracking and gating. The method presented has potential for monitoring liver vessel translational motion in high frame rate B-mode data with the required accuracy. This work is support by Cancer Research UK Programme Grant C33589/A19727.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

A novel property of gold nanoparticles: Free radical generation under microwave irradiation

Purpose: Gold nanoparticles (GNPs) are known to be effective mediators in microwave hyperthermia. Interaction with an electromagnetic field, large surface to volume ratio, and size quantization of nanoparticles (NPs) can lead to increased cell killing beyond pure heating effects. The purpose of this study is to explore the possibility of free radical generation by GNPs in aqueous media when they are exposed to a microwave field. Methods: A number of samples with 500 mM 5,5-dimethyl-1-pyrroline N-oxide (DMPO) in 20 ppm GNP colloidal suspensions were scanned with an electron paramagnetic resonance (EPR)/electron spin resonance spectrometer to generate and detect free radicals. A fixed (9.68 GHz) frequency microwave from the spectrometer has served for both generation and detection of radicals. EPR spectra obtained as first derivatives of intensity with the spectrometer were double integrated to get the free radical signal intensities. Power dependence of radical intensity was studied by applying various levels of microwave power (12.5, 49.7, and 125 mW) while keeping all other scan parameters the same. Free radical signal intensities from initial and final scans, acquired at the same power levels, were compared. Results: Hydroxyl radical (OH⋅) signal was found to be generated due to the exposure of GNP–DMPO colloidal samples to a microwave field. Intensity of OH⋅ signal thus generated at 12.5 mW microwave power for 2.8 min was close to the intensity of OH⋅ signal obtained from a water–DMPO sample exposed to 1.5 Gy ionizing radiation dose. For repeated scans, higher OH⋅ intensities were observed in the final scan for higher power levels applied between the initial and the final scans. Final intensities were higher also for a shorter time interval between the initial and the final scans. Conclusions: Our results observed for the first time demonstrate that GNPs generate OH⋅ radicals in aqueous media when they are exposed to a microwave field. If OH⋅ radicals can be generated close to deoxyribonucleic acid of cells by proper localization of NPs, NP-aided microwave hyperthermia can yield cell killing via both elevated temperature and free radical generation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-R-18: Updates to the Computational Environment for Radiological Research for Image Analysis

Purpose: To present new tools in CERR for Texture Analysis and Visualization. Method: (1) Quantitative Image Analysis: We added the ability to compute Haralick texture features based on local neighbourhood. The Texture features depend on many parameters used in their derivation. For example: (a) directionality, (b) quantization of image, (c) patch-size for the neighborhood, (d) handling of the edge voxels within the region of interest, (e) Averaging co-occurance matrix vs texture features for different directions etc. A graphical user interface was built to set these parameters and then visualize their impact on the resulting texture maps. The entire functionality was written in Matlab. Array indexing was used to speed up the texture calculation. The computation speed is very competitive with the ITK library. Moreover, our implementation works with multiple CPUs and the computation time can be further reduced by using multiple processor threads. In order to reduce the Haralick texture maps into scalar features, we propose the use of Texture Volume Histograms. This lets users make use of the entire distribution of texture values within the region of interest rather than using just the mean and the standard deviations. (2) Qualitative/Visualization tools: The derived texture maps are stored as a new scan (derived) within CERR’s planC data structure. A display that compares various scans was built to show the raw image and the derived texture maps side-by-side. These images are positionally linked and can be navigated together. CERR’s graphics handling was updated and sped-up to be compatible with the newer Matlab versions. As a result, the users can use (a) different window levels and colormaps for different viewports, (b) click-and-drag or use mouse scroll-wheel to navigate slices. Results: The new features and updates are available via https://www.github.com/adityaapte/cerr . Conclusion: Features added to CERR increase its utility in Radiomics and Outcomes modeling.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Luminescence and Nonlinear Optical Properties of Hybrid Associates of Ag{sub 2}S Quantum Dots with Molecules of Thiazine Dyes

Spectral, kinetic, and nonlinear optical regularities that demonstrate the exchange of electronic excitations between the components of hybrid associates of Ag{sub 2}S colloid quantum dots (1.7–1.8 nm) in gelatin with molecules of thiazine dyes (Ds) are found. When the IR luminescence of Ag{sub 2}S quantum dots (QDs) is excited by radiation from the thionine absorption region, its enhancement due to nonradiative resonant energy transfer is observed. The association with methylene-blue molecules blocked the IR luminescence of Ag{sub 2}S QDs upon its excitation by radiation from the absorption region of the dye due to the transfer of charge carriers. It is demonstrated that the hybrid association of thionine molecules and Ag{sub 2}S QDs adversely affects the nonlinear optical properties of the latter, which manifests itself in inverse saturated absorption by the action of 10-ns second-harmonic pulses (532 nm) of a Nd{sup 3+}:YAG laser. For the associates of Ag{sub 2}S QDs with methylene-blue molecules, the radiation focusing caused by the transfer of charge carriers from the dye and the change in the population of small traps in nanocrystals is found. It is concluded that the direction of the transfer of electronic excitations and the photophysical processes in these objects are determined by the mutual arrangement of the HOMO–LUMO levels of the dye with respect to the levels of dimensional quantization of the Ag{sub 2}S QDs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Confinement of an Electron in an Image Potential and an External Electrostatic Field

The quasi-classical approximation is used to determine the positions of the classical turning points upon motion of an electron that is bound by an image field and a constant homogeneous electric field of the same direction. Power expansions of the coordinates of the turning points in a wide range of electron energies and field strengths are obtained. The mechanism of one-dimensional confinement of an electron, which determines a completely discrete spectrum of states, is described. The dependence of the spatial width of the confinement region on the field strength and electron energy is determined. The dependences of the electron energy in different states on the external field strength are calculated numerically. Quasi-classical quantization is performed, and the dependence of the electron energy on the width of the confinement region is determined. The energy interval of a maximum density of electron states is found, which is determined by the dependence of the width of the confinement region on the electric field strength.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Tunnelling with wormhole creation

The description of quantum tunnelling in the presence of gravity shows subtleties in some cases. We discuss wormhole production in the context of the spherically symmetric thin-shell approximation. By presenting a fully consistent treatment based on canonical quantization, we solve a controversy present in the literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗