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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory

The first US-based summer school and workshop on Time-Dependent Density Functional Theory (TDDFT) was held July 11-21, 2017 in Telluride, CO. This grant provided funding to enable 33 students to attend the school, specifically with lodging and registration fee reductions. TDDFT is increasingly used in computational molecular and materials science to calculate electronic-excitation spectra and dynamics in a wide variety of applications, including photocatalysis, photo-controlled bond dissociation, and light-induced charge transfer. Software development in this community targets multiple software packages, many of which are open source, such as octopus, NWchem and Qb@ll, which are the ones our school focused on. The goal of this first iteration was to create a home for a national community of scholars, including users and developers, with a deep understanding of TDDFT, its capabilities, limitations, and high-performance computing context. We used this opportunity to explore interest in such an event in the future and based on overwhelmingly positive feedback from students and teachers, we intend to hold a similar school+workshop every two years in the US, in order to maintain the high level of interest that we witnessed and the enthusiasm amongst participants.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Dynamic Rupture Modeling of the 1999 Chi-Chi, Taiwan Earthquake Using 3DFinite Element Method. Sensitivity Analysis of Slip Rate Function to Model Parameters of Crustal Weak-Zone

The main objective of this study was the dynamic rupture modeling of the M7.3 1999 Chi-Chi, Taiwan earthquake. The purpose of the numerical modeling was two folded. First, using models of rupture dynamics, derive kinematic rupture characteristics, including spatial and temporal variations of the slip rate time history and rupture speed, in the long-period ground motion generation area (LMGA), strong motion generation areas (SMGAs) and background fault area for a thrust shallow rupture. Second, investigate the sensitivity of source time function characteristics in the LMGA and SMGA areas to model parameterization of low-velocity weak zone, such as thickness and shear wave velocity.

58 GEOSCIENCES↗
DOE OSTI2016

Real time propagation of the exact two component time-dependent density functional theory

We report the development of a real time propagation method for solving the time-dependent relativistic exact two-component density functional theory equations (RT-X2C-TDDFT). The method is fundamentally non-perturbative and may be employed to study nonlinear responses for heavy elements which require a relativistic Hamiltonian. Here, we apply the method to several group 12 atoms as well as heavy-element hydrides, comparing with the extensive theoretical and experimental studies on this system, which demonstrates the correctness of our approach. Because the exact two-component Hamiltonian contains spin-orbit operators, the method is able to describe the non-zero transition moment of otherwise spin-forbidden processes in non-relativistic theory. Furthermore, the two-component approach is more cost effective than the full four-component approach, with similar accuracy. The RT-X2C-TDDFT will be useful in future studies of systems containing heavy elements interacting with strong external fields.

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

Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory

Here, we present a formulation of spin-conserving and spin-flip hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of solid-state systems with hundreds to thousands of atoms. We discuss an implementation on both GPU- and CPU-based architectures along with several acceleration techniques. We then apply our formulation to the study of several point defects in semiconductors and insulators, specifically the negatively charged nitrogen-vacancy and neutral silicon-vacancy centers in diamond, the neutral divacancy center in 4H silicon carbide, and the neutral oxygen-vacancy center in magnesium oxide. Our results highlight the importance of taking into account structural relaxations in excited states in order to interpret and predict optical absorption and emission mechanisms in spin defects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

Two-dimensional random surface model for asperity-contact in elastohydrodynamic lubrication

Relations for the asperity-contact time function during elastohydrodynamic lubrication of a ball bearing are presented. The analysis is based on a two-dimensional random surface model, and actual profile traces of the bearing surfaces are used as statistical sample records. The results of the analysis show that transition from 90 percent contact to 1 percent contact occurs within a dimensionless film thickness range of approximately four to five. This thickness ratio is several times large than reported in the literature where one-dimensional random surface models were used. It is shown that low pass filtering of the statistical records will bring agreement between the present results and those in the literature.

Coy, J. J.↗
NASA NTRS2018

Impact-Seismic Investigations of the InSight Mission

Impact investigations will be an important aspect of the InSight mission. One of the scientific goals of the mission is a measurement of the current impact rate at Mars. Impacts will additionally inform the major goal of investigating the interior structure of Mars. In this paper, we review the current state of knowledge about seismic signals from impacts on the Earth, Moon, and laboratory experiments. We describe the generalized physical models that can be used to explain these signals. A discussion of the appropriate source time function for impacts is presented, along with spectral characteristics including the cutoff frequency and its dependence on impact momentum. Estimates of the seismic efficiency (ratio between seismic and impact energies) vary widely. Our preferred value for the seismic efficiency at Mars is 5 × 10−4, which we recommend using until we can measure it during the InSight mission, when seismic moments are not used directly. Effects of the material properties at the impact point and at the seismometer location are considered. We also discuss the processes by which airbursts and acoustic waves emanate from bolides, and the feasibility of detecting such signals. We then consider the case of impacts on Mars. A review is given of the current knowledge of present-day cratering on Mars: the current impact rate, characteristics of those impactors such as velocity and directions, and the morphologies of the craters those impactors create. Several methods of scaling crater size to impact energy are presented. The Martian atmosphere, although thin, will cause fragmentation of impactors, with implications for the resulting seismic signals. We also benchmark several different seismic modeling codes to be used in analysis of impact detections, and those codes are used to explore the seismic amplitude of impactinduced signals as a function of distance from the impact site. We predict a measurement of the current impact flux will be possible within the timeframe of the prime mission (one Mars year) with the detection of ∼ a few to several tens of impacts. However, the error bars on these predictions are large. Specific to the InSight mission, we list discriminators of seismic signals from impacts that will be used to distinguish them from marsquakes. We describe the role of the InSight Impacts Science Theme Group during mission operations, including a plan for possible night-time meteor imaging. The impacts detected by these methods during the InSight mission will be used to improve interior structure models, measure the seismic efficiency, and calculate the size frequency distribution of current impacts.

Ingrid Daubar↗
DOE OSTI2025

Excited-State Densities from Time-Dependent Density Functional Response Theory

While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting densities in real space obtained with different exchange-correlation functional approximations or how nonadiabatic approximations developed for energies of states of double-excitation character perform for their densities. Here we derive an expression directly in real space for the excited-state density, which includes the case of nonadiabatic kernels and consequently is able, for the first time, to yield densities of states of double-excitation character. Under some well-defined simplifications, we compare the performance of the local-density approximation and exact-exchange approximation, which are in a sense at the opposite extremes of the fundamental functional approximations, on local and charge-transfer excitations in one-dimensional model systems and show that the dressed Time-Dependent Density Functional Theory (TDDFT) approach gives good densities of double excitations.

approximation↗
DOE OSTI2021

Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory

Time-dependent orbital-free density functional theory is an efficient ab initio method for calculating the electronic dynamics of large systems. In comparison to standard time-dependent density functional theory, it computes only a single electronic state regardless of system size, but it requires an additional time-dependent Pauli potential term. Herein we propose a nonadiabatic and nonlocal Pauli potential whose main ingredients are the time-dependent particle and current densities. Our calculations of the optical spectra of metallic and semiconductor clusters indicate that nonlocal and nonadiabatic time-dependent orbital-free density functional theory performs accurately for metallic systems and semiquantitatively for semiconductors. This paper opens the door to wide applicability of time-dependent orbital-free density functional theory for nonequilibrium electron and electron-nuclear dynamics of complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Solvent effects and charge transfer states in organic photovoltaics: a time-dependent density functional theory study on the PCPDTBT:PCBM low band gap system

Long-range corrected time-dependent density functional theory has been used to study the solvent effect on excited state properties of PCPDTBT:PCBM (Poly[2,6-(4,4-dimethyl-4H-cyclopenta[2,1-b:3,4-b']-dithiophene)-alt-4,7-(2,1,3-benzothiadiazole)]:[6,6]-Phenyl-C61-butyric acid methyl ester) molecular system. A polarizable continuum model has been applied within the linear response (LR) and state-specific (SS) approaches to account for the dielectric environment. Here, the results show that the influence of the solvent depends on the nature of the excitations. For neutral excitonic states that are essentially localized on a single molecule, the solvent has little or no effects on the excitation energies according to both solvent schemes. On the other hand, for states with a significant amount of charge transfer (CT), the SS approach predicts a sufficient decline in the excitation energy as the dielectric constant increases so that the CT state can be stabilized to the lowest excited state, whereas the LR counterpart shows almost no change. The comparison of two solvent approaches is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Correcting nonlinearity and mass-bias in measurements by ICP quadrupole mass spectrometry

A two-parameter modeling formula is proposed for quadrupole ICP-MS (ICP-QMS) data, which corrects for nonlinearity with a “dead-time” function and makes subsequent weighted mass-bias corrections to normalize isotope ratio data to pertinent isotopic reference materials. The methodology improves the short-term and long-term precision as well as accuracy of the measurements. Applying the model to isotopes spanning a wide mass range revealed that values for the parameters describing nonlinearity and mass bias do not conform to expectations based on conventional interpretation. Within a single analysis run for a specific element, nonlinearity and mass-bias corrections can be evaluated to very tight tolerances and the model fits the data to within a few parts per thousand. However, in a different run or with a different element, the values of the parameters might change. A comprehensive strategy for conducting measurements of isotope ratios or trace-element concentrations is described, which takes advantage of the model’s strengths and accommodates the observed run-to-run variations. in conclusion, supporting data is presented to demonstrate improved precision and accuracy with the widely available ICP-QMS system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Assessing density functional theory in real-time and real-space as a tool for studying bacteriochlorophylls and the light-harvesting complex 2

We use real-time density functional theory on a real-space grid to calculate electronic excitations of bacteriochlorophyll chromophores of the light-harvesting complex 2 (LH2). Comparison with Gaussian basis set calculations allows us to assess the numerical trust range for computing electron dynamics in coupled chromophores with both types of techniques. Tuned range-separated hybrid calculations for one bacteriochlorophyll as well as two coupled ones are used as a reference against which we compare results from the adiabatic time-dependent local density approximation (TDLDA). The tuned range-separated hybrid calculations lead to a qualitatively correct description of the electronic excitations and couplings. They allow us to identify spurious charge-transfer excitations that are obtained with the TDLDA. When we take into account the environment that the LH2 protein complex forms for the bacteriochlorophylls, we find that it substantially shifts the energy of the spurious charge-transfer excitations, restoring a qualitatively correct electronic coupling of the dominant excitations also for TDLDA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Injection data analysis using material balance time for CO 2 storage capacity estimation in deep closed saline aquifers

Estimating the ultimate storage capacity of deep saline aquifers is important to address the formation potential to store the envisioned large volumes of CO 2 . Injection data (i.e. injection rate, bottomhole pressure, and cumulative injected volume of CO 2 ) are routinely recorded during storage operations. These data contain valuable information on the subsurface (e.g. the reservoir pore volume and the formation storage capacity) that can be extracted. In this paper, we present a two-step graphical technique to infer the pore volume and the ultimate storage capacity of closed saline aquifers by analyzing the available injection data. First, the pore volume is inferred through adapting the concept of the material balance time. Material balance time is an approximate superposition time function developed to interpret production data from oil and gas wells operating at variable pressure/rate conditions during the boundary-dominated flow period. Using material balance techniques, the ultimate storage capacity is then estimated through linear extrapolation of the average pressure trend to the maximum allowable pressure the formation can withstand. The average pressure is not available in practice, but is can be obtained from the injection data. Two approaches are presented in this study to calculate the average pressure; namely the rigorous and the approximate approaches. Unlike the rigorous approach, the approximate approach does not require a prior knowledge of some reservoir properties (e.g. relative permeability, absolute permeability, formation porosity and thickness) to calculate the average pressure. To investigate its potential and reliability in analyzing CO 2 injection data, the proposed technique is applied to four synthetic cases representing different well operating conditions. Results indicate that the approximate approach consistently overestimates the actual (simulated) storage capacity as compared to the rigorous approach. The agreement - between the inferred and the simulated reservoir pore volume, and between the analytical and numerical estimates of storage capacity - validates the potential application of the technique to CO 2 storage in closed saline aquifers. The technique is further substantiated through application to a field data set utilized from a commercial-scale geological storage (CGS) project. Finally, field data interpretation shows that the proposed technique can be utilized to identify the degree of hydraulic continuity and reservoir compartmentalization within a target formation by interpreting the corresponding pressure and rate responses.

02 PETROLEUM↗
DOE OSTI2018

Wear Mechanisms in Contacts Involving Slippers in Axial Piston Pumps: A Multi-Technical Analysis

Axial piston pumps are widely used in actuation as power conversion systems, especially in aeronautics. Even though they combine compactness and efficiency, wear of their parts reduces their lifespan. Studies on these pumps often consist in analytic or numerical analyses of lubricated contact between their components. Piston slippers are in tribological contacts with swashplate, pistons and slipper retainer. This study aims to understand wear mechanisms in the contacts involving this central component. An experimental multi-technical analysis of helicopter pumps parts after several functioning times is presented. To determine wear mechanisms, worn surfaces are observed with SEM. 3D surface roughness measurements provide surface topography. Contact conditions and consequently wear severity and mechanisms differ from one contact to another. Detached coarse carbides from the swashplate surface act as an abrading third-body against slippers and swashplate. Debris generated in this contact is carried by the fluid to the other contacts. Although pistons are made of the same steel as swashplate, there is no carbide detachment and wear comes from debris polluting the fluid. Slipper retainer is almost not worn, and debris causes abrasive wear and craters generation in the slippers.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Beta-delayed gamma spectra compilation and analysis following the thermal-neutron induced fission of 235 U, 239,241 Pu

The integral gamma and electron spectra emitted by fission products, also known as delayed gamma and electron spectra, were measured at Oak Ridge National Laboratory in the 1970s for the thermal-neutron induced fission of 235 U and 239,241 Pu. Scintillator detectors were used to measure these spectra, data used later on to obtain decay heat values - that is, the spectra mean values per unit time as function of time - work that was published in the Nuclear Science and Technology journal; the spectral data, however, was only published in laboratory reports. Here, in this work, we analyze the gamma spectra data using modern methods and nuclear databases to reveal the signature of individual fission products as well as to gauge the performance of the ENDF/B-VIII.0 decay data sub-library, concluding about possible future enhancements in predictive capabilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

MiR-375 silencing attenuates pro-inflammatory macrophage response and foam cell formation by targeting KLF4

Macrophage mediated inflammation and foam cell formation play crucial roles in the development of atherosclerosis. MiR-375 is a small noncoding RNA that significantly implicated in multiple tumor regulation and has been emerged as a novel biomarker for type 2 diabetes. However, the exact role of miR-375 on macrophage activation remains unknown. In the present study, we observed that miR-375 expression showed an up-regulated expression in atherosclerotic aortas, as well as in bone marrow derived macrophages (BMDMs) and mouse peritoneal macrophages (MPMs) isolated from ApoE deficiency mice and was gradually increased followed the Ox-LDL treated time. Functionally, miR-375 inhibition significantly decreased foam cell formation accompanied by up-regulated genes expression involved in cholesterol efflux but reduced genes expression implicated in cholesterol influx. Moreover, miR-375 silencing increased resolving M2 macrophage but reduced pro-inflammatory M1 macrophage markers expression. Such above effects can be reversed by miR-375 overexpression. Mechanistically, we noticed that miR-375 knockdown promoted KLF4 expression which was required for the ameliorated effect of miR-375 silencing on macrophage activation. Importantly, the consistent results in mRNA expression of M1 and M2 markers were observed in vivo, and miR-375{sup −/−}ApoE{sup −/−} mice significant decreased atherosclerotic lesions in the whole aorta and aortic sinus. Taken together, these evidences suggested that miR-375 knockdown attenuated macrophage activation partially through activation of KLF4-dependent mechanism.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Several Small or Single Large? Quantifying the Catchment-Wide Performance of On-Site Wastewater Treatment Plants with Inaccurate Sensors

On-site wastewater treatment plants (OSTs) often lack monitoring, resulting in unreliable treatment performance. They thus appear to be a stopgap solution despite their potential contribution to circular water management. Low-maintenance but inaccurate soft sensors are emerging that address this concern. However, how their inaccuracy impacts the catchment-wide treatment performance of a system of many OSTs has not been quantified. Here, we develop a stochastic model to estimate catchment-wide OST performances with a Monte Carlo simulation. In our study, soft sensors with a 70% accuracy improved the treatment performance from 66% of the time functional to 98%. Soft sensors optimized for specificity, indicating the true negative rate, improve the system performance, while sensors optimized for sensitivity, indicating the true positive rate, quantify the treatment performance more accurately. This new insight leads us to suggest programming two soft sensors in practical settings with the same hardware sensor data as input: one soft sensor geared to high specificity for maintenance scheduling and one geared to high sensitivity for performance quantification. Our findings suggest that a maintenance strategy combining inaccurate sensors with appropriate alarm management can vastly improve the mean catchment-wide treatment performance of a system of OSTs.

54 ENVIRONMENTAL SCIENCES↗