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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Predicting variations of the least principal stress with depth: Application to unconventional oil and gas reservoirs using a log-based viscoelastic stress relaxation model

Knowledge of layer-to-layer variations of the least principal stress, S hmin , with depth is essential for optimization of multi-stage hydraulic fracturing in unconventional reservoirs. Utilizing a geomechanical model based on viscoelastic stress relaxation in relatively clay rich rocks, we present a new method for predicting continuous S hmin variations with depth. The method utilizes geophysical log data and S hmin measurements from routine diagnostic fracture injection tests (DFITs) at several depths for calibration. We consider a case study in the Wolfcamp formation in the Midland Basin, where both geophysical logs and values of S hmin from DFITs are available. We compute a continuous stress profile as a function of the well logs that fits all of the DFITs well. We utilized several machine learning technologies, such as bootstrap aggregation (or bagging), to improve the generalization of the model and demonstrate that the excellent fit between predicted and observed stress values is not the result of over-fitting the calibration points. The model is then validated by accurately predicting hold-out stress measurements from four wells within the study area and, without recalibration, accurately predicting stress as a function of depth in an offset pad about 6 miles away.

58 GEOSCIENCES↗
DOE OSTI2025

Carbene Functionalization of Monolayer Tungsten Disulfide for Enhanced Quantum Emission

Semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs) are promising materials for an array of applications, ranging from conventional field-effect transistors, photodetectors, and light-emitting diodes to their more recent use in quantum photonic technologies. Chemical functionalization of 2D TMDs with organic ligands and adlayers provides an additional means for customizing their electronic and optical properties. While many pathways have been reported for the chemical functionalization of 2D TMDs, their frequent reliance on solution-based methods results in limited control over adlayer thickness and coverage, thus hindering utility in high-performance applications. Here, in this study, we describe the vapor-phase functionalization of a 2D TMD with carbene ligands, specifically tungsten disulfide (WS 2 ) with N-heterocyclic carbenes (NHCs), resulting in molecularly smooth, thin, and uniform adlayers. Reacting NHCs with monolayer WS 2 reduces the broad photoluminescence background observed at cryogenic temperatures by 58%, which facilitates the detection of single-photon emitters from strained monolayer WS 2 , as indicated by second order correlation values ( g (2) ) as low as 0.17 ± 0.07. Chemical characterization coupled with density functional theory calculations suggests that the NHC adlayer has a dual defect-passivation and doping effect on monolayer WS 2 that results in enhanced single-photon emission. Overall, this study establishes vapor-phase carbene functionalization as a homogeneous surface modification scheme for tailoring the quantum emission properties of semiconducting 2D TMDs.

N-heterocyclic carbenes↗
DOE OSTI2024

The crystal structure of Grindelia robusta 7,13-copalyl diphosphate synthase reveals active site features controlling catalytic specificity

Diterpenoid natural products serve critical functions in plant development and ecological adaptation and many diterpenoids have economic value as bioproducts. The family of class II diterpene synthases catalyzes the committed reactions in diterpenoid biosynthesis, converting a common geranylgeranyl diphosphate precursor into different bicyclic prenyl diphosphate scaffolds. Enzymatic rearrangement and modification of these precursors generate the diversity of bioactive diterpenoids. We report the crystal structure of Grindelia robusta 7,13-copalyl diphosphate synthase, GrTPS2, at 2.1 Å of resolution. GrTPS2 catalyzes the committed reaction in the biosynthesis of grindelic acid, which represents the signature metabolite in species of gumweed (Grindelia spp., Asteraceae). Grindelic acid has been explored as a potential source for drug leads and biofuel production. The GrTPS2 crystal structure adopts the conserved three-domain fold of class II diterpene synthases featuring a functional active site in the γβ-domain and a vestigial α-domain. Substrate docking into the active site of the GrTPS2 apo protein structure predicted catalytic amino acids. Biochemical characterization of protein variants identified residues with impact on enzyme activity and catalytic specificity. Specifically, mutagenesis of Y457 provided mechanistic insight into the position-specific deprotonation of the intermediary carbocation to form the characteristic 7,13 double bond of 7,13-copalyl diphosphate.

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

Graph Contractions for Calculating Correlation Functions in Lattice QCD

Computing correlation functions for many-particle systems in Lattice QCD is vital to extract nuclear physics observables like the energy spectrum of hadrons such as protons. However, this type of calculation has long been considered to be very challenging and computing-resource intensive because of the complex nature of a hadron composed of quarks with many degrees of freedom. In particular, a correlation function can be calculated through a sum of all possible pairs of quark contractions, each of which is a batched tensor contraction, dictated by Wick's theorem. Because the number of terms of this sum can be very large for any hadronic system of interest, fast evaluation of the sum faces several challenges: an extremely large number of contractions, a huge memory footprint at runtime, and the speed of tensor contractions. In this paper, we present a Lattice QCD analysis software suite, Redstar, which addresses these challenges by utilizing novel algorithmic and software engineering methods targeting modern computing platforms such as many-core CPUs and GPUs. In particular, Redstar represents every term in the sum of a correlation function by a graph, applies efficient graph algorithms to reduce the number of contractions to lower the cost of computations, and minimizes the total memory footprint. Moreover, Redstar carries out the contractions on either CPUs or GPUs utilizing an internal and highly efficient Hadron contraction library. Specifically, we illustrate some important algorithmic optimizations of Redstar, show various key design features of Hadron library, and present the speedup values due to the optimizations along with performance figures for calculating six correlations functions on four computing platforms.

Chen, Jie↗
DOE OSTI2023

Graph Contractions for Calculating Correlation Functions in Lattice QCD

Computing correlation functions for many-particle systems in Lattice QCD is vital to extract nuclear physics observables like the energy spectrum of hadrons such as protons. However, this type of calculation has long been considered to be very challenging and computing-resource intensive because of the complex nature of a hadron composed of quarks with many degrees of freedom. In particular, a correlation function can be calculated through a sum of all possible pairs of quark contractions, each of which is a batched tensor contraction, dictated by Wick's theorem. Because the number of terms of this sum can be very large for any hadronic system of interest, fast evaluation of the sum faces several challenges: an extremely large number of contractions, a huge memory footprint at runtime, and the speed of tensor contractions. In this paper, we present a Lattice QCD analysis software suite, Redstar, which addresses these challenges by utilizing novel algorithmic and software engineering methods targeting modern computing platforms such as many-core CPUs and GPUs. In particular, Redstar represents every term in the sum of a correlation function by a graph, applies efficient graph algorithms to reduce the number of contractions to lower the cost of computations, and minimizes the total memory footprint. Moreover, Redstar carries out the contractions on either CPUs or GPUs utilizing an internal and highly efficient Hadron contraction library. Specifically, we illustrate some important algorithmic optimizations of Redstar, show various key design features of Hadron library, and present the speedup values due to the optimizations along with performance figures for calculating six correlations functions on four computing platforms.

Chen, Jie↗
DOE OSTI2019

Quantum Optimal Control Using High Performance Computing

This feasibility study developed numerical methods for the optimal control problem for realizing logical gates in closed quantum systems, where the evolution of the state vector is governed by the time dependent Schrodinger equation. The number of parameters in the control functions is made independent of the number of time steps by expanding them in terms of B-spline basis functions, with and without carrier waves. We use an interior point gradient-based technique from the IPOPT package to minimize the gate infidelity subject to amplitude constraints on the control functions. The symplectic Stromer-Verlet scheme is used to integrate a real-valued formulation of Schrodinger's equation in time and the gradient of the gate infidelity is obtained by solving the corresponding adjoint equation. This allows all components of the gradient to be calculated at the cost of solving three Schrodinger systems, independently of the number of parameters in the control functions. The correctness of the method is verified and applied to Hamiltonians that model the dynamics of coupled super-conducting qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Eu 2+ –Eu 3+ valence transition in double, Eu-, and Na-doped PbSe from transport, magnetic, and electronic structure studies

The Eu atoms in Pb 1-x Eu x Se have long been assumed to be divalent. We show that p-type doping of this magnetic semiconductor alloy with Na can modify the effective Eu valence: a mixed, Eu 2+ –Eu 3+ state appears in Pb 1-x-y Eu x Na y Se at particular values of y. Magnetization, carrier concentration, resistivity, and thermopower of Pb 1-x-y Eu x Na y Se are reported for a number of samples with different x and y. A pronounced increase in thermopower at a given carrier concentration was identified and attributed to the presence of enhanced ionized impurity scattering. A strong decrease in the hole concentration is observed in Pb1-yNaySe when Eu is added to the system, which we attribute to a Eu 2+ –Eu 3+ self-ionization process. This is evidenced by magnetization measurements, which reveal a significant reduction of the magnetic moment of Pb 1-x Eu x Se upon alloying with Na. Further, a deviation of magnetization from a purely paramagnetic state, described by a Brillouin function, identifies antiferromagnetic interactions between the nearest-neighbor Eu atoms: a value of J ex /k B = -0.35 K was found for the exchange coupling parameter. The conclusion of a Eu 2+ –Eu 3+ self-ionization process being in effect is supported further by the electronic structure calculations, which show that an instability of the 4f 7 configuration of the Eu 2+ ion appears with Na doping. In conclusion, schematically, it was found that the Eu 4f levels form states near enough to the Fermi energy that hole doping can lower the Fermi energy and trigger a reconfiguration of a 4f electronic shell.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A new spatially distributed added value index for regional climate models: the EURO-CORDEX and the CORDEX-CORE highest resolution ensembles

The added value of using regional climate models (RCMs) to downscale data from general circulation models (GCMs) has often been questioned and researched. Although several studies have used different methods to identify (and in some cases quantify) the added value, there is still a need to find a general metric that quantifies the added value of any variable. This paper builds on past studies to propose a new metric of added value in the simulation of present-day climate which measures the difference in the probability density functions (PDFs) at each grid-cell between a model and an observation source, and then compares the results of the RCM and GCM in order to spatially compute the added value index. The same method is also adapted to quantify the climate change downscaling signal in a way that is consistent with the present-day metric. These new metrics are tested on the daily precipitation output from the EURO-CORDEX and CORDEX-CORE projection ensembles and reveal an overall positive added value of RCMs, especially at the tail-end of the distribution. Higher added value is obtained in areas of complex topography and coast-lines, as well as in tropical regions. Areas with large added value in present-day climate are consistent with areas of significant climate change downscaling signal in the RCP 8.5 far future simulations, and when the analysis is repeated at a low-resolution. The use of different resolution observations shows that the added value tends to decrease when models are compared to low-resolution observation datasets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Dynamic Recrystallization Behavior of AISI 422 Stainless Steel During Hot Deformation Processes

In this work, hot compression tests were performed to investigate the dynamic recrystallization (DRX) process of a martensitic stainless steel (AISI 422) at temperatures of 950, 1000, 1050, 1100 and 1150 °C and strain rates of 0.01, 0.1 and 1 s{sup −1}. The dependency of strain-hardening rate on flow stress was used to estimate the critical stress for the onset of DRX. Accordingly, the critical stress to peak stress ratio was calculated as 0.84. Moreover, the effect of true strain was examined by fitting stress values to an Arrhenius type constitutive equation, and then considering material constants as a function of strain by using a third-order polynomial equation. Finally, two constitutive models were used to investigate the competency of the strain-dependent constitutive equations to predict the flow stress curves of the studied steel. It was concluded that one model offers better precision on the flow stress values after the peak stress, while the other model gives more accurate results before the peak stress.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electron scattering on A = 3 nuclei from quantum Monte Carlo based approaches

We perform first-principle calculations of electron-nucleus scattering on 3 He and 3 H using the Green's function Monte Carlo method and two approaches based on the factorization of the final hadronic state: the spectral-function formalism and the short-time approximation. These three methods are benchmarked among each other and compared to the experimental data for the longitudinal and transverse electromagnetic response functions of 3 He, and the inclusive cross sections of both 3 He and 3 H. Since these three approaches are based on the same description of nuclear dynamics of the initial target state, comparing their results enables a precise quantification of the uncertainties inherent to factorization schemes. At sufficiently large values of the momentum transfer, we find an excellent agreement of the Green's function Monte Carlo calculation with experimental data and with both the spectral-function formalism and the short-time approximation. Here, we also analyze the relevance of relativistic effects, whose inclusion becomes crucial to explain data at high momentum and energy transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Electron scattering on ${\mathbf{A=3}}$ nuclei from quantum Monte Carlo based approaches

We perform first-principle calculations of electron-nucleus scattering on $^3$He and $^3$H using the Green's function Monte Carlo method and two approaches based on the factorization of the final hadronic state: the spectral-function formalism and the short-time approximation. These three methods are benchmarked among each other and compared to the experimental data for the longitudinal and transverse electromagnetic response functions of $^3$He, and the inclusive cross sections of both $^3$He and $^3$H. Since these three approaches are based on the same description of nuclear dynamics of the initial target state, comparing their results enables a precise quantification of the uncertainties inherent to factorization schemes. At sufficiently large values of the momentum transfer, we find an excellent agreement of the Green's function Monte Carlo calculation with experimental data and with both the spectral-function formalism and the short-time approximation. We also analyze the relevance of relativistic effects, whose inclusion becomes crucial to explain data at high momentum and energy transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Emergent Behavior of Arctic Precipitation in Response to Enhanced Arctic Warming: Enhanced Arctic Precipitation

Amplified warming of the high latitudes in response to human-induced emissions of greenhouse gases has already been observed in the historical record and is a robust feature evident across a hierarchy of model systems, including the models of the Coupled Model Intercomparison Project Phase 5 (CMIP5). The main aims of this analysis are to quantify intermodel differences in the Arctic amplification (AA) of the global warming signal in CMIP5 RCP8.5 (Representative Concentration Pathway 8.5) simulations and to diagnose these differences in the context of the energy and water cycles of the region. This diagnosis reveals an emergent behavior between the energetic and hydrometeorological responses of the Arctic to warming: in particular, enhanced AA and its associated reduction in dry static energy convergence is balanced to first order by latent heating via enhanced precipitation. This balance necessitates increasing Arctic precipitation with increasing AA while at the same time constraining the magnitude of that precipitation increase. The sensitivity of the increase, ~1.25 (W/m 2 )/K (~240 (km 3 /yr)/K), is evident across a broad range of historical and projected AA values. Accounting for the energetic constraint on Arctic precipitation, as a function of AA, in turn informs understanding of both the sign and magnitude of hydrologic cycle changes that the Arctic may experience.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Highly Tunable Syngas Product Ratios Enabled by Novel Nanoscale Hybrid Electrolytes Designed for Combined CO 2 Capture and Electrochemical Conversion

Coupling renewable energy with the electrochemical conversion of CO 2 to chemicals and fuels has been proposed as a strategy to achieve a new circular carbon economy and help mitigate the effects of anthropogenic CO 2 emissions. Liquid-like Nanoparticle Organic Hybrid Materials (NOHMs) are composed of polymers tethered to nanoparticles and are previously explored as CO 2 capture materials and electrolyte additives. Here, in this study, two types of aqueous NOHM-based electrolytes are prepared to explore the effect of CO 2 binding energy (i.e., chemisorption versus physisorption) on CO 2 electroreduction over a silver nanoparticle catalyst for syngas production. Poly(ethylenimine) (PEI) and Jeffamine M2070 (HPE) are ionically tethered to SiO 2 nanoparticles to form the amine-containing NOHM-I-PEI and ether-containing NOHM-I-HPE, respectively. At less negative cathode potentials, PEI and NOHM-I-PEI-based electrolytes produce CO at higher rates than 0.1 molal. KHCO 3 due to favorable catalyst-electrolyte interactions. Whereas at more negative potentials, H 2 production is favored because of the carbamate electrochemical inactivity. Conversely, HPE and NOHM-I-HPE-based electrolytes display poor CO 2 reduction performance at less negative potentials. At more negative potentials, their performance approached that of 0.1 molal. KHCO 3 , highlighting how the polymer functional groups of NOHMs can be strategically selected to produce value-added products from CO 2 with highly tunable compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The asymptotic form of non-global logarithms, black disc saturation, and gluonic deserts

Here, we develop an asymptotic perturbation theory for the large logarithmic behavior of the non-linear integro-differential equation describing the soft correlations of QCD jet measurements, the Banfi-Marchesini-Smye (BMS) equation. Furthermore, this equation captures the late-time evolution of radiating color dipoles after a hard collision. This allows us to prove that at large values of the control variable (the non-global logarithm, a function of the infra-red energy scales associated with distinct hard jets in an event), the distribution has a gaussian tail. We also compute the decay width analytically, giving a closed form expression, and find it to be jet geometry independent, up to the number of legs of the dipole in the active jet. By enabling the asymptotic expansion we find that the perturbative seed is correct; we perturb around an anzats encoding formally no real emissions, an intuition motivated by the buffer region found in jet dynamics. This must be supplemented with the correct application of the BFKL approximation to the BMS equation in collinear limits. Comparing to the asymptotics of the conformally related evolution equation encountered in small-x physics, the Balitisky-Kovchegov (BK) equation, we find that the asymptotic form of the non-global logarithms directly maps to the black-disc unitarity limit of the BK equation, despite the contrasting physical pictures. Indeed, we recover the equations of saturation physics in the final state dynamics of QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Preparation and Thermophysical Investigations of CoFe{sub 2}O{sub 4}-based Nanofluid: a Potential Heat Transfer Agent

Cobalt ferrite nanoparticles were synthesized by employing chemical co-precipitation technique. The structure, morphology, elemental composition, and magnetization studies of cobalt ferrite nanoparticles were carried by XRD, FE-SEM, EDS, and VSM techniques, respectively. Rietveld refined XRD pattern exhibited the single-phase cubic spinel structure with Fd-3m space group. FE-SEM images indicated some agglomeration of spherical grains which can be attributed to high surface energy and magnetic interactions. Presence of peaks of respective elements (Co, Fe, and O) in EDS spectrum showed formation of CoFe{sub 2}O{sub 4}. The M–H loop recorded at 300 K revealed superparamagnetic behavior and explained by fine particles size. The blocking temperature of the CoFe{sub 2}O{sub 4}nanoparticles from FC-ZFC curve was found to be 144 K. Cobalt ferrite–ethylene glycol nanofluids of various concentrations 0.0–1.0% in steps of 0.2% were prepared by ultrasonically assisted two-step technique. Thermophysical parameters such as thermal conductivity, specific heat, viscosity, and density were investigated as a function of both volume fraction and temperature. The experimental and theoretical value of each sample was correlated. The thermal conductivity was significantly enhanced with an increase in volume fraction and temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Mesostructure and porosity effects on the thermal conductivity of additively manufactured interpenetrating phase composites

In this paper, we have investigated the relationship between structure and thermal conductivity in additively manufactured interpenetrating A356/316L composites. We used X-ray microcomputed tomography to characterize the pore structure in as-fabricated composites, finding microporosity in both constituents as well as a 50 μm thick layer of interfacial porosity separating the constituents. We measured the thermal conductivity of a 43 vol% 316L composite to be 53 Wm -1 K -1 , which is significantly less than that predicted by a simple rule-of-mixtures approximation, presumably because of the residual porosity. Motivated by these experimental results we used periodic homogenization theory to determine the combined effects of porosity and unit cell structure on the effective thermal conductivity. This analysis showed that in fully dense composites, the topology of the constituents has a weak effect on the thermal conductivity, whereas in composites with interfacial porosity, the size and structure of the unit cell strongly influence the thermal conductivity. Finally, we also found that an approximation formula of the strong contrast expansion method gives excellent estimates of the effective thermal conductivity of these composites, providing a powerful tool for designing functionally graded composites and for identifying mesostructures with optimal thermal conductivity values.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Synergy of Raddeanin A and cisplatin induced therapeutic effect enhancement in human hepatocellular carcinoma

Cisplatin is a main compound for human hepatocellular carcinoma (HCC) chemotherapies, but it has certain cytotoxicity during applications. To release that, combining with other drugs are being as a regular plan in clinic. In our present study, we are focusing on one of active monomers extracted from Anemone Raddeana Regel, Raddeanin A (RA), which is on behalf of the same character like cisplatin in the tumor remedies. In order to investigate whether combination usage of RA and cisplatin can be priority to the later drug's effect development and its toxicity reduction in HCC, both of two drugs were treated 24 h or 48 h in QGY-7703 cells for estimating their abilities in tumor cell proliferation inhibition. Results show RA makes synergistic functions with cisplatin after measuring and analyzing their combination index (CI) values. Meanwhile it can strengthen cisplatin's effect through arresting the tumor cells in G0/G1 cycle and further promoting their apoptosis. Interestingly, the molecule signals correlated to tumor cell apoptosis containing both of p53 and bax are simultaneously activated, but bcl-2 and survivin are all depressed in mRNA level. Meanwhile, combining usage with RA can even raise the intracellular productions of reactive oxygen species (ROS). All these consequences reflect RA plays an important role in enhancing the therapeutic effect of cisplatin in HCC. This finding may guide for the drug usage of cisplatin in clinic practice. - Highlights: • Raddeanin A(RA) inhibits HCC cell proliferation has been certified. • RA was proved to strengthen cisplatin's effects on repressing tumor cell growth and apoptosis. • Cisplatin-induced cytotoxicity and application doses can be reduced by RA in HCC cells.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

The root-zone soil moisture spectrum in a mediterranean ecosystem

Storage of water within soil pores of the root zone introduce memory effects in the dynamics of soil moisture that are considerably longer than the integral timescale of many atmospheric processes. Thus, hydro-climatic states can be “sustained” through land-surface heat and water vapor fluxes primarily because they can “feed off” on this long-term soil moisture memory. Root-zone soil moisture memory is only but one feature characterizing the spectrum of soil moisture dynamics, which is analyzed here using a combination of long-term measurements and models. In particular, the spectrum of root-zone soil moisture content in a Mediterranean ecosystem is examined using 14-years of half-hourly measurements. A distinguishing hydro-climatic feature in such ecosystems is that sources (mainly rainfall) and sinks (mainly evapotranspiration) of soil moisture are roughly out of phase with each other. For over 4 decades of time scales and 7 decades of energy, the canonical shape of the measured soil moisture spectrum is shown to be approximately Lorentzian determined by the soil moisture variance and its memory but with two exceptions: the occurrences of a peak at diurnal-to-daily time scales and a weaker peak at near annual time scales. Model calculations and spectral analysis demonstrate that diurnal and seasonal variations in hydroclimate forcing responsible for variability in evapotranspiration had minor impact on the normalized shape of the soil moisture spectrum. However, their impact was captured by adjustments in the temporal variance. These findings indicate that precipitation and not evapotranspiration variability dominates the multi-scaling properties of soil moisture variability consistent with prior climate model simulations. Furthermore, the soil moisture memory inferred by the annual peak of soil moisture (340 d) is consistent with climate model simulations, while the memory evaluated from the loss function of a linearized mass balance approach leads to a smaller value (50 d), highlighting the effect of weak non-stationarity on soil moisture variability.

54 ENVIRONMENTAL SCIENCES↗