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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions

Photoelectron spectroscopy (PES) is a standard experimental method for material characterization, but its interpretation can be hampered by its reliance on standard materials. To facilitate the study of unknown systems, theoretical methods are desirable. Here we present a real-time equation-of-motion coupled cluster (RT-EOM-CC) approach for valence PES, extending our core-level development. Here, we demonstrate that RT-EOM-CC yields ionization energies and spectral functions in good agreement with experiment and CI-based methods, even for some more correlated cases.

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

Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFT

The plane-wave pseudopotential (PW-PP) formalism is widely used for the first-principles electronic structure calculation of extended periodic systems. The PW-PP approach has also been adapted for real-time time-dependent density functional theory (RT-TDDFT) to investigate time-dependent electronic dynamical phenomena. In this work, we detail recent advances in the PW-PP formalism for RT-TDDFT, particularly how maximally localized Wannier functions (MLWFs) are used to accelerate simulations using the exact exchange. We also discuss several related developments, including an anti-Hermitian correction for the time-dependent MLWFs (TD-MLWFs) when a time-dependent electric field is applied, the refinement procedure for TD-MLWFs, comparison of the velocity and length gauge approaches for applying an electric field, and elimination of long-range electrostatic interaction, as well as usage of a complex absorbing potential for modeling isolated systems when using the PW-PP formalism.

Chemistry↗
DOE OSTI2023

KiT-RT: An Extendable Framework for Radiative Transfer and Therapy

Here, in this article, we present Kinetic Transport Solver for Radiation Therapy (KiT-RT), an open-source C++-based framework for solving kinetic equations in therapy applications available at https://github.com/CSMMLab/KiT-RT . This software framework aims to provide a collection of classical deterministic solvers for unstructured meshes that allow for easy extendability. Therefore, KiT-RT is a convenient base to test new numerical methods in various applications and compare them against conventional solvers. The implementation includes spherical harmonics, minimal entropy, neural minimal entropy, and discrete ordinates methods. Solution characteristics and efficiency are presented through several test cases ranging from radiation transport to electron radiation therapy. Due to the variety of included numerical methods and easy extendability, the presented open-source code is attractive for both developers, who want a basis to build their numerical solvers, and users or application engineers, who want to gain experimental insights without directly interfering with the codebase.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Automatic Tuner for the Step Sizes of Gradient-Based RT-OPF DERMS Control Systems [SWR-22-50]

Gradient-based controllers have parameters called step sizes that determine how sensitive its control actions are to received inputs. Finding a practical setting for a step size is important. If it is too small, the controller is ineffective by not reacting in a significant manor to its received inputs. On the other hand, if it is too large, the actions implemented by the controller may be excessive and cause the controlled system to become unstable. The main objective of the Automatic Tuner for the Step Sizes of Gradient-Based RT-OPF DERMS Control Systems is to speed up the implementation of gradient-based control schemes by automatically tuning its step sizes instead of having a practitioner spend considerable time doing the task manually. Only simple adjustments need to be made to the code of each controller with a step size to allow the addition of an individual automatic tuner. This can be applied to any RT-OPF based control for DER management.

Comden, Joshua↗
NASA NTRS1988

Optical and ultraviolet activity in RT Lacertae during 1985 and 1986

Continued monitoring of optical spectra of RT Lac, a peculiar RS CVn system, showed a large range of activity in the H-alpha line. At times, there was no excess emission or absorption, and at others, much. During active times, the excess emission varied greatly with phase and seemed to come from an extended region. Two UV observations, taken contemporaneously with optical spectra, also showed strong variations in the emission-line strengths. The data are consistent with intermittent mass transfer and imply that RT Lac is similar to other objects which have transient disks.

Huenemoerder, David P.↗
NASA NTRS1998

Multiplex titration RT-PCR: rapid determination of gene expression patterns for a large number of genes

We have developed an improved method for determination of gene expression levels with RT-PCR. The procedure is rapid and does not require extensive optimization or densitometric analysis. Since the detection of individual transcripts is PCR-based, small amounts of tissue samples are sufficient for the analysis of expression patterns in large gene families. Using this method, we were able to rapidly screen nine members of the Aux/IAA family of auxin-responsive genes and identify those genes which vary in message abundance in a tissue- and light-specific manner. While not offering the accuracy of conventional semi-quantitative or competitive RT-PCR, our method allows quick screening of large numbers of genes in a wide range of RNA samples with just a thermal cycler and standard gel analysis equipment.

Non-NASA Center↗
NASA NTRS2012

Microhard MHX 2420 Orbital Performance Evaluation Using RT Logic T400CS

A major upfront cost of building low cost Nanosatellites is the communications sub-system. Most radios built for space missions cost over $4,000 per unit. This exceeds many budgets. One possible cost effective solution is the Microhard MHX2420, a commercial off-the-shelf transceiver with a unit cost under $1000. This paper aims to support the Nanosatellite community seeking an inexpensive radio by characterizing Microhard's performance envelope. Though not intended for space operations, the ability to test edge cases and increase average data transfer speeds through optimization positions this radio as a solution for Nanosatellite communications by expanding usage to include more missions. The second objective of this paper is to test and verify the optimal radio settings for the most common cases to improve downlinking. All tests were conducted with the aid of the RT Logic T400CS, a hardware-in-the-loop channel simulator designed to emulate real-world radio frequency (RF) link effects. This study provides recommended settings to optimize the downlink speed as well as the environmental parameters that cause the link to fail.

Microhard MHX 2420↗
DOE OSTI2021

Systematic Screening of COVID-19 Disease Based on Chest CT and RT-PCR for Cancer Patients Undergoing Radiation Therapy in a Coronavirus French Hotspot

Patients with cancer are presumed to be more vulnerable to COVID-19. We evaluated a screening strategy combining chest computed tomography (CT) and reverse-transcription polymerase chain reaction (RT-PCR) for patients treated with radiation therapy at our cancer center located in a COVID-19 French hotspot during the first wave of the pandemic.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Singleplex, multiplex and pooled sample real-time RT-PCR assays for detection of SARS-CoV-2 in an occupational medicine setting

Abstract For workplaces which cannot operate as telework or remotely, there is a critical need for routine occupational SARS-CoV-2 diagnostic testing. Although diagnostic tests including the CDC 2019-Novel Coronavirus (2019-nCoV) Real-Time RT-PCR Diagnostic Panel (CDC Diagnostic Panel) (EUA200001) were made available early in the pandemic, resource scarcity and high demand for reagents and equipment necessitated priority of symptomatic patients. There is a clearly defined need for flexible testing methodologies and strategies with rapid turnaround of results for (1) symptomatic, (2) asymptomatic with high-risk exposures and (3) asymptomatic populations without preexisting conditions for routine screening to address the needs of an on-site work force. We developed a distinct SARS-CoV-2 diagnostic assay based on the original CDC Diagnostic Panel (EUA200001), yet, with minimum overlap for currently employed reagents to eliminate direct competition for limited resources. As the pandemic progressed with testing loads increasing, we modified the assay to include 5-sample pooling and amplicon target multiplexing. Analytical sensitivity of the pooled and multiplexed assays was rigorously tested with contrived positive samples in realistic patient backgrounds. Assay performance was determined with clinical samples previously assessed with an FDA authorized assay. Throughout the pandemic we successfully tested symptomatic, known contact and travelers within our occupational population with a ~ 24–48-h turnaround time to limit the spread of COVID-19 in the workplace. Our singleplex assay had a detection limit of 31.25 copies per reaction. The three-color multiplexed assay maintained similar sensitivity to the singleplex assay, while tripling the throughput. The pooling assay further increased the throughput to five-fold the singleplex assay, albeit with a subtle loss of sensitivity. We subsequently developed a hybrid ‘multiplex-pooled’ strategy to testing to address the need for both rapid analysis of samples from personnel at high risk of COVID infection and routine screening. Herein, our SARS-CoV-2 assays specifically address the needs of occupational healthcare for both rapid analysis of personnel at high-risk of infection and routine screening that is essential for controlling COVID-19 disease transmission. In addition to SARS-CoV-2 and COVID-19, this work demonstrates successful flexible assays developments and deployments with implications for emerging highly transmissible diseases and future pandemics.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1975

Results of test 0A82 in the NASA/LRC 31 inch CFHT on an 0.010-scale model (32-0) of the space shuttle configuration 3 to determine RCS jet flow field interaction and to investigate RT real gas effects

Tests were conducted in the NASA Langley Research Center 31-inch Continuous Flow Hypersonic Wind Tunnel to determine RCS jet interaction effects on hypersonic aerodynamic characteristics and to investigate RT (gas constant times temperature) scaling effects on the RCS similitude. The model was an 0.010-scale replica of the Space Shuttle Orbiter Configuration 3. Hypersonic aerodynamic data were obtained from tests at Mach 10.3 and dynamic pressures of 200, 150, 125, and 100 psf. The RCS modes of pitch, yaw, and roll at free flight dynamic pressure simulation of 20 psf were investigated.

Thornton, D. E.↗
NASA NTRS1985

Optical and UV spectroscopy of the peculiar RS CVn system, RT Lacertae

Spectra in the H-alpha and H-beta regions of the peculiar double-lined RS CVn binary, RT Lacertae, were obtained in the fall of 1984. Limited International Ultraviolet Explorer (IUE) long wavelength low and high resolution spectra were obtained concurrently. The ground based spectra have shown an asymmetry with orbital phase in the H-alpha profile. The H-beta profiles were consistent with the same effect. One hemisphere showed excess emission and the other excess absorption, with a broad Gaussian emission component superposed upon the excess H-alpha line. An improved radial velocity curve, giving a better determined mass ratio and geometry was derived. This combined with the radii implied by the rotational broadening of the spectra, showed one component to be 80 to 90% filling the equilibrium Roche surface. The two-faced nature is, therfore, very likely due to mass transfer from the contact component impacting upon its companion. Low resolution ultraviolet data showed that the supposed cooler component is bluer than its companion. High resolution ultraviolet data taken during secondary eclipse showed Mg II emission strength which decreased more slowly than the area visible. The phase behavior of the low resolution data support the former situation, indicating traditional chromospheric activity.

Huenemoerder, D. P.↗
NASA NTRS2012

Microhard MHX2420 Orbital Performance Evaluation Using RT Logic T400CS

RT Logic allows simulation of Ground Station - satellite communications: Static tests have been successful. Dynamic tests have been performed for simple passes. Future dynamic tests are needed to simulate real orbit communications. Satellite attitude changes antenna gain. Atmospheric and rain losses need to be added. STK Plug-in will be the next step to improve the dynamic tests. There is a possibility of running longer simulations. Simulation of different losses available in the STK Plug-in. Microhard optimization: Effect of Microhard settings on the data throughput have been understood. Optimized settings improve data throughput for LEO communications. Longer hop intervals make transfer of larger packets more efficient (more time between hops in frequency). Use of FEC (Reed-Solomon) reduces the number of retransmissions for long-range or noisy communications.

TintoreGazulla, Oriol↗
NASA NTRS2012

Using Principal Component Analysis (PCA) to Speed up Radiative Transfer (RT) Computations

Multiple scattering RT calculations time-consuming. Need a speed improvement of about 1000 (for OCO)! Solution: Make use of redundancies in spectra. Correlated-k (Lacis and Wang, Lacis and Oinas, Goody et al, Fu and Liou) Problem: Assume that spectral variation of atmospheric optical properties spatially correlated at all points along optical path. High accuracy (HI) and 2-stream (2S) calculations have high correlation. Single scattering (SS) computations highly scenario-dependent, but not time consuming. Perform SS and 2S calculations at every wavelength. Perform small number of HI computations. Need to compute correction factor B at every wavelength.

data sets↗
NASA NTRS2024

Correction of Cloud Optical Thickness Retrievals from Nadir Reflectances in the Presence of 3D Radiative Effects. Part I: Concept and Tests on 3D RT Simulations

3D effects cause substantial underestimation of cloud optical thickness (COT) in airborne and satellite retrievals based on 1D radiative transfer computations (such as in the case of widely used bispectral technique). For a single-layer isolated cloud we propose a simple linear correction of the retrieved COT with the renormalization factor dependent on the cloud’s aspect ratio (the ratio between vertical and horizontal dimensions of the cloud). This is an empirical assumption which we successfully test using synthetic 3D RT data. We introduce a heuristic “block model” of 3D radiative effects and show that the functional form of the renormalization factor is consistent with the process of radiation escape from cloud sides in an essentially 3D geometry. We also extend the block model to the case of single-layer broken cloud field with radiative interaction between the neighboring clouds. In this case the renormalization factor depends also on the distance between clouds.

cloud optical thickness↗
DOE OSTI2024

Laser pulse induced second- and third-harmonic generation of gold nanorods with real-time time-dependent density functional tight binding (RT-TDDFTB) method

In this paper, we investigate second- and third-harmonic generation processes in Au nanorod systems using the real-time time-dependent density functional tight binding method. Our study focuses on the computation of nonlinear signals based on the time dependent dipole response induced by linearly polarized laser pulses interacting with nanoparticles. We systematically explore the influence of various laser parameters, including pump intensity, duration, frequency, and polarization directions, on harmonic generation. We demonstrate all the results using Au nanorod dimer systems arranged in end-to-end configurations, and disrupting the spatial symmetry of regular single nanorod systems is crucial for second-harmonic generation processes. Furthermore, we study the impact of nanorod lengths, which lead to variable plasmon energies, on harmonic generation, and estimates of polarizabilities and hyper-polarizabilities are provided.

77 NANOSCIENCE AND NANOTECHNOLOGY↗