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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Deployment of a double scatter system for directional detection of background neutron radiation

The detection of special nuclear materials (SNM) requires the understanding of nuclear signatures that allow the discrimination against background. In particular, understanding neutron background characteristics such as count rates and energies and their correlations with environmental conditions and surroundings of measurement locations is important in enhancing SNM detection capabilities. The Mobile Imager of Neutrons for Emergency Responders (MINER) was deployed for 8 weeks in downtown San Francisco (CA) to study such neutron background characteristics in an urban environment. Of specific interest was the investigation of the impact of surrounding buildings on the neutron background count rates and to answer the question whether buildings act as absorber of neutrons or as sources via the so-called ship effect. MINER consists of 16 liquid scintillator detector elements and can be operated as a neutron spectrometer, as a neutron imager, or simply as a counter of fast neutrons. As expected, the neutron background rate was found to be inversely proportional to the atmospheric pressure. In the energy range where MINER is most sensitive, approximately 1–10 MeV, it was found that the shape of the detected background spectrum is similar to that of a detected fission spectrum, indicating the limited discrimination power of the neutron energy. The similarities between the detected background neutron spectrum and fission sources makes it difficult to discriminate SNM from background based solely on the energies observed. The images produced using maximum likelihood expectation maximization revealed that neutrons preferentially are coming from areas in the environment that have open sky, indicating that the surrounding buildings act as absorbers of neutrons rather than sources as expected by the ship effect. Here, the inherent properties of a neutron scatter camera limit the achievable image quality and the effective deployment to systematically map neutron background signatures due to the low count rate.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1992

Analysis of gamma-ray burst spectra with cyclotron lines

Motivated by the recent developments in the cyclotron resonance upscattering of soft photons or CUSP model of Gamma Ray Burst (GBR) continuum spectra, we revisit a select database of GRBs with credible cyclotron absorption features. We measure the break energy of the continuum, the slope below the break and deduce the soft photon energy or the electron beam Lorentz factor cutoff. We study the correlation (or lack of) between various parameters in the context of the CUSP model. One surprise result is that there appears to be marginal correlation between the break energy and the spectral index below the break.

Kargatis, Vincent↗
DOE OSTI2020

Ion irradiation and modification: The role of coupled electronic and nuclear energy dissipation and subsequent nonequilibrium processes in materials

Understanding material responses to energy deposition from energetic charged particles is important for defect engineering, ion-beam processing, ion-beam analysis and modification, geologic aging, space exploration, and nuclear applications. As an incident ion penetrates a solid, its energy is transferred to electrons and to atomic nuclei of the solid. Much of this electronic energy deposition is subsequently transferred to the atomic structure via electron–phonon (e–ph) coupling, leading to local inelastic thermal spikes in which energy dissipation is influenced by the local environment. In addition, intense ionization can lead to high densities of localized electronic excitations in wide-bandgap materials and ceramics that can affect defect dynamics and atomic mobility. Specifically, energy exchange between electrons and atomic nuclei, along with localized electronic excitations, can lead to substantial competitive (ionization-induced annealing), additive (both electronic and nuclear energy depositions contributing to damage production), and synergistic (more damage than the sums of separate damage processes) effects. Although nonmonotonic effects of the e–ph coupling strength and athermal processes are demonstrated for pre-existing defects and residual damage during ion–solid interactions, there is limited understanding of when such electronic effects must be considered in atomic-scale models of damage production and evolution in a broad variety of materials. Complex ceramics and chemically disordered solid solution alloys with different constituent elements allow a systematic evaluation of defect dynamics and irradiation performance with increasing complexity. Current knowledge regarding tuning of bonding characteristics and chemical disorder to control atomic-level dynamics is reviewed. Although a lack of fundamental understanding obstructs the advancement of reliable predictions for ion beam material modification, it highlights challenges and opens research opportunities. Insights into the complex electronic and atomic correlations with extreme energy deposition will strengthen our ability to design materials and predict ion-irradiation-induced damage in a radiation environment, and they may pave the way to better control fundamental processes and design new material functionalities for advanced technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dark Energy Survey Year 3 Results: Three-point shear correlations and mass aperture moments

We present high signal-to-noise measurements of three-point shear correlations and the third moment of the mass aperture statistic using the first 3 years of data from the Dark Energy Survey. We additionally obtain the first measurements of the configuration and scale dependence of the four three-point shear correlations which carry cosmological information. With the third-order mass aperture statistic, we present tomographic measurements over angular scales of 4 to 60 arcminutes with a combined statistical significance of 15.0 σ . Using the tomographic information and measuring also the second-order mass aperture, we additionally obtain a skewness parameter and its redshift evolution. We find that the amplitudes and scale-dependence of these shear 3pt functions are in qualitative agreement with measurements in a mock galaxy catalog based on N-body simulations, indicating promise for including them in future cosmological analyses. We validate our measurements by showing that B-modes, parity-violating contributions and PSF modeling uncertainties are negligible, and determine that the measured signals are likely to be of astrophysical and gravitational origin.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Cooperative Effects Drive Water Oxidation Catalysis in Cobalt Electrocatalysts through the Destabilization of Intermediates

A barrier to understanding the factors driving catalysis in the oxygen evolution reaction (OER) is understanding multiple over- lapping redox transitions in the OER catalysts. The complexity of these transitions obscure the relationship between the coverage of adsorbates and OER kinetics, leading to an experimental challenge in measuring activity descriptors, such as binding energies, as well as adsorbate interactions, which may destabilize intermediates and modulate their binding energies. Herein, we utilize a newly designed optical spectroelectrochemistry system to measure these phenomena in order to contrast the behavior of two electrocatalysts, cobalt oxyhydroxide (CoOOH) and cobalt-iron hexacyanoferrate (cobalt-iron Prussian blue, CoFe-PB). Three distinct optical spectra are observed in each catalyst, corresponding to three separate redox transitions, the last of which we show to be active for the OER using time-resolved spectroscopy and electrochemical mass spectroscopy. By combining predictions from density functional theory with parameters obtained from electroadsorption isotherms, we demonstrate that a destabilization of catalytic intermediates occurs with increasing coverage. In CoOOH, a strong (~0.34 eV/ monolayer) destabilization of a strongly bound catalytic intermediate is observed, leading to a potential offset between the accumulation of the intermediate and measurable O 2 evolution. We contrast these data to CoFe-PB, where catalytic intermediate generation and O 2 evolution onset coincide due to weaker binding and destabilization (~0.19 eV/monolayer). By considering a correlation between activation energy and binding strength, we suggest that such adsorbate driven destabilization may account for a significant fraction of the observed OER catalytic activity in both materials. Finally, we disentangle the effects of adsorbate interactions on state coverages and kinetics to show how adsorbate interactions determine the observed Tafel slopes. Crucially, the case of CoFe-PB shows that, even where interactions are weaker, adsorption remains non-Nernstian, which strongly influences the observed Tafel slope.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Accurate Electron-Phonon Interactions from Advanced Density Functional Theory

Electron-phonon coupling (EPC) is key to understanding charge transport, band renormalization, and superconductivity in energy materials, including correlated transition-metal oxides, ferroelectric perovskites, optoelectronic semiconductors, and phonon-mediated superconductors. Although first-principles density functional theory (DFT)-based EPC calculations are used widely, their predictive power is limited by the accuracy, transferability, and efficiency of the underlying exchange-correlation functionals. These limitations become exacerbated in complex 𝑑- and 𝑓-electron materials, where beyond-DFT approaches and additional corrections, such as the Hubbard 𝑈, are commonly invoked. Here, using the examples of Co⁢O and Ni⁢O, we show how the 𝑟 2 SCAN density functional correctly captures strong EPC effects in transition-metal oxides without requiring the introduction of Hubbard 𝑈 parameters. We also find that 𝑟 2 SCAN successfully describes the subtle interplay between ionic and covalent bonding, and strong EPC effects in the low-temperature rhombohedral phase of the prototypical ferroelectric Ba⁢Ti⁢O 3 , without requiring Hubbard 𝑈 and intersite 𝑉 corrections. We further demonstrate the ability of 𝑟 2 SCAN to accurately model the EPC of the main-group semiconductor Ga⁢As and the phonon-mediated superconducting properties of Mg⁢B 2 , with reliable electronic bands and phonons. Our study establishes 𝑟 2 SCAN-based EPC as a transferable, parameter-free, and computationally efficient framework for predictive material-specific modeling of EPC in energy materials, and opens a practical route toward high-throughput screening of superconductors, thermoelectrics, optoelectronic semiconductors, and oxide electrodes and catalysts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Degradation of impact toughness in cast stainless steels during long-term thermal aging

Cast austenitic stainless steels (CASSs) have been extensively used for the large components of nuclear reactor primary coolant systems. Since the cast steels inevitably contain degradable metastable phases and replacement of the large coolant system components is impractical, the thermal embrittlement of CASS components has been a serious concern in the extended-term operation of nuclear power plants. This study aimed to systematically measure and analyze the effect of long-term thermal aging on the Charpy impact toughness to provide a comprehensive understanding of thermal degradation behavior and a practical aging model to predict the degree of thermal degradation in the cast stainless steels. Additionally, the materials tested in the research include eight CASS alloys (two CF3s, one CF3M, three CF8s, and two CF8Ms) and two reference wrought materials (304L and 316L), in which the nominal δ-ferrite content ranges from ~2% to 33%. These stainless steels have been thermally aged at two light water reactor (LWR) temperatures (290 and 330 °C) and at two accelerated-aging temperatures (360 and 400 °C) for up to 30,000 h; these include both under-aged and over-aged conditions relative to the extended service lifetime (80 years). Charpy impact testing was performed for aged and non-aged specimens, and the impact (absorbed) energy parameters were correlated with a new aging parameter (A). Both the reduction of impact fracture toughness and the shift of ductile-brittle transition temperature were strongly dependent on the δ-ferrite content and degree of thermal aging. A linear relationship was found between the increasing rate of the index transition temperature T 41J and aging parameter A; base on which an empirical model was proposed for prediction of the transition temperature as a simple function of the aging parameter (A) and δ-ferrite content (F). Finally, the critical aging parameter for embrittlement (AC) was evaluated and compared with the existing δ-ferrite content criteria.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Two Giant Outbursts of V0332+53 Observed with INTEGRAL

Context. In July 2015, the high-mass X-ray binary V0332+53 underwent a giant outburst, a decade after the previous one. V0332+53 hosts a strongly magnetized neutron star. During the 2004-2005 outburst, an anti-correlation between the centroid energy of its fundamental cyclotron resonance scattering features (CRSFs) and the X-ray luminosity was observed. Aims. The long ( 100 d) and bright (Lx approx. 10(exp 38) ergs(exp -1)) 2015 outburst offered the opportunity to study during another outburst the unique properties of the fundamental CRSF and its dependence on the X-ray luminosity. Methods. The source was observed by the INTEGRAL satellite for approximately 330 ks. We exploit the spectral resolution at high energies of the SPectrometer on INTEGRAL (SPI) and the Joint European X-ray Monitors to characterize its spectral properties, focusing in particular on the CRSF-luminosity dependence. We complement the data of the 2015 outburst with those collected by SPI in 2004-2005 and left unpublished so far. Results. We find a highly significant anti-correlation of the centroid energy of the fundamental CRSF and the 3-100 keV luminosity of E1 alpha -0:095(8)L(sub 37) keV. This trend is observed for both outbursts. We confirm the correlation between the width of the fundamental CRSF and the X-ray luminosity previously found in the JEM-X and IBIS dataset of the 2004-2005 outburst. By exploiting the RXTE/ASM and Swift/BAT monitoring data we also report on the detection of a approximately 34 d modulation superimposed on the mean profiles and roughly consistent with the orbital period of the pulsar. We discuss possible interpretations of such variability.

X-rays: binaries↗
DOE OSTI2022

Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas

Thermal density functional theory is commonly used in simulations of warm dense matter, a highly energetic phase characterized by substantial thermal effects and by correlated electrons demanding quantum mechanical treatment. Methods that account for temperature dependence, such as Mermin–Kohn–Sham finite-temperature density functional theory and free energy density functional theory, are now employed with more regularity and available in many standard code packages. However, approximations from zero-temperature density functional theory are still often used in temperature-dependent simulations using thermally weighted electronic densities as an input to exchange–correlation functional approximations, a practice known to miss temperature-dependent effects in the exchange–correlation free energy of these systems. Here, in this work, the temperature-dependent adiabatic connection is demonstrated and analyzed using a well-known parameterization of the uniform electron gas free energy. Useful tools based on this formalism for analyzing and constraining approximations of the exchange–correlation at zero temperature are leveraged for the finite-temperature case. Inspired by the Lieb–Oxford inequality, which provides a lower bound for the ground-state exchange–correlation energy, bounds for the exchange–correlation at finite temperatures are approximated for various degrees of electronic correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

Fabrication and Testing of a Thin-Film Heat Flux Sensor for a Stirling Convertor

The NASA Glenn Research Center (GRC) has been testing high efficiency free-piston Stirling convertors for potential use in radioisotope power systems since 1999. Stirling convertors are being operated for many years to demonstrate a radioisotope power system capable of providing reliable power for potential multi-year missions. Techniques used to monitor the convertors for change in performance include measurements of temperature, pressure, energy addition, and energy rejection. Micro-porous bulk insulation is used in the Stirling convertor test set up to minimize the loss of thermal energy from the electric heat source to the environment. The insulation is characterized before extended operation, enabling correlation of the net thermal energy addition to the convertor. Aging microporous bulk insulation changes insulation efficiency, introducing errors in the correlation for net thermal energy addition. A thin-mm heat flux sensor was designed and fabricated to directly measure the net thermal energy addition to the Stirling convertor. The fabrication techniques include slip casting and using Physical Vapor Deposition (PVD). One micron thick noble metal thermocouples measure temperature on the surface of an Alumina ceramic disc and heat flux is calculated. Fabrication, integration, and test results of a thin film heat flux sensor are presented.

Wilson, Scott D.↗
NASA NTRS2010

Fabrication and Testing of a Thin-Film Heat Flux Sensor for a Stirling Convertor

The NASA Glenn Research Center (GRC) has been testing high-efficiency free-piston Stirling convertors for potential use in radioisotope power systems since 1999. Stirling convertors are being operated for many years to demonstrate a radioisotope power system capable of providing reliable power for potential multiyear missions. Techniques used to monitor the convertors for change in performance include measurements of temperature, pressure, energy addition, and energy rejection. Micro-porous bulk insulation is used in the Stirling convertor test setup to minimize the loss of thermal energy from the electric heat source to the environment. The insulation is characterized before extended operation, enabling correlation of the net thermal energy addition to the convertor. Aging micro-porous bulk insulation changes insulation efficiency, introducing errors in the correlation for net thermal energy addition. A thin-film heat flux sensor was designed and fabricated to directly measure the net thermal energy addition to the Stirling convertor. The fabrication techniques include slipcasting and using Physical Vapor Deposition (PVD). One-micron-thick noble metal thermocouples measure temperature on the surface of an alumina ceramic disk and heat flux is calculated. Fabrication, integration, and test results of a thin-film heat flux sensor are presented.

Wilson, Scott D.↗
DOE OSTI2025

First 𝛽-Delayed Two-Neutron Spectroscopy of the 𝑟-Process Nucleus 134 In and Observation of the 𝑖 13/2 Single-Particle Neutron State in 133 Sn

This manuscript reports on the direct observation of a 𝛽-delayed two-neutron emission in a study of 134 In at the ISOLDE Decay Station using neutron spectroscopy. We also report on the first measurement in 𝛽 − decay of the long-sought 13/2 + excited state in 133 Sn, attributed to be the neutron single-particle 𝑖 13/2 orbital. The observation of sequential neutron emission is used to extract the relative population of the 𝑖 13/2 state, which was found to be much smaller than the predictions of the statistical model. The experiment was possible because of the innovative use of a neutron array with neutron discrimination and interaction tracking capabilities. This is the first study of the details of the two-neutron emission for a nucleus, which belongs to the 𝑟-process path. Understanding 𝛽-delayed two-neutron emission probabilities is essential to validate models used in astrophysical 𝑟-process nucleosynthesis calculations. Observing two-neutron emissions in 𝛽 − decay paves the way for new experiments to study energy and angular correlations for 𝛽-delayed multineutron emitters.

Beta decay↗
DOE OSTI2025

Mitigating cosmic-ray-like correlated events with a modular quantum processor

Quantum processors based on superconducting qubits are being scaled to larger qubit numbers, enabling the implementation of small-scale quantum error-correction codes. However, catastrophic chip-scale correlated errors have been observed in these processors, attributed to, e.g., cosmic ray impacts, which challenge conventional error-correction codes such as the surface code. These events are characterized by a temporary but pronounced suppression of the qubit-energy relaxation times. Here, in this study, we explore the potential for modular quantum computing architectures to mitigate such correlated energy decay events. We measure cosmic-ray-like events in a quantum processor comprising a motherboard and two flip-chip bonded daughterboard modules, each module containing two superconducting qubits. We monitor the appearance of correlated qubit decay events within a single module and across the physically separated modules. We find that while decay events within one module are strongly correlated (over 85%), events in separate modules only display approximately 2% correlations. We also report coincident decay events in the motherboard and in either of the two daughterboard modules, providing further insight into the nature of these decay events. These results suggest that modular architectures, combined with bespoke errorcorrection codes, offer a promising approach for protecting future quantum processors from chip-scale correlated errors.

Wu, Xuntao [Univ. of Chicago, IL (United States)] ↗
NASA NTRS1972

Performance of correlation receivers in the presence of impulse noise.

An impulse noise model, which assumes that each noise burst contains a randomly weighted version of a basic waveform, is used to derive the performance equations for a correlation receiver. The expected number of bit errors per noise burst is expressed as a function of the average signal energy, signal-set correlation coefficient, bit time, noise-weighting-factor variance and probability density function, and a time range function which depends on the crosscorrelation of the signal-set basis functions and the noise waveform. Unlike the performance results for additive white Gaussian noise, it is shown that the error performance for impulse noise is affected by the choice of signal-set basis function, and that Orthogonal signaling is not equivalent to On-Off signaling with the same average energy. Furthermore, it is demonstrated that the correlation-receiver error performance can be improved by inserting a properly specified nonlinear device prior to the receiver input.

Moore, J. D.↗
NASA NTRS2004

Moderate Image Spectrometer (MODIS) Fire Radiative Energy: Physics and Applications

MODIS fire channel does not saturate in the presence of fires. The fire channel therefore is used to estimate the fire radiative energy, a measure of the rate of biomass consumption in the fire. We found correlation between the fire radiative energy, the rate of formation of burn scars and the rate of emission of aerosol from the fires. Others found correlations between the fire radiative energy and the rate of biomass consumption. This relationships can be used to estimates the emissions from the fires and to estimate the fire hazards.

Kaufman, Y.↗
DOE OSTI2021

Investigation of glass-ceramic lithium thiophosphate solid electrolytes using NMR and neutron scattering

Solid-state Li batteries require solid electrolytes which have high Li+ conductivity and good chemical/mechanical compatibility with Li metal anodes and high energy cathodes. Structure/function correlations which relate local bonding to macroscopic properties are needed to guide development of new solid electrolyte materials. This study combines diffraction measurements with solid-state nuclear magnetic resonance spectroscopy (ssNMR) and neutron pair distribution function (nPDF) analysis to probe the short-range vs. long-range structure of glass-ceramic Li 3 PS 4 -based solid electrolytes. Here, we demonstrate how different synthesis conditions (e.g., solvent selection and thermal processing) affect the resulting polyanionic network. More specifically, structures with high P coordination numbers (e.g., PS 4 3– and P 2 S 7 4– ) correlate with higher Li + mobility compared to other polyanions (e.g., (PS 3 ) n n– chains and P 2 S 6 4– ). Overall, this work demonstrates how ssNMR and nPDF can be used to draw key structure/function correlations for solid-state superionic conductors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Employing Long-Range Inductive Effects to Modulate Metal-to-Ligand Charge Transfer Photoluminescence in Homoleptic Cu(I) Complexes

Four Cu(I) bis(phenanthroline) photosensitizers formulated from a new ligand structural motif (Cu1-Cu4) coded according to their 2,9-substituents, were synthesized, structurally characterized, and fully evaluated using steady-state and time-resolved absorption and photoluminescence (PL) measurements as well as electrochemistry. The 2,9-disubstituted-3,4,7,8-tetramethyl-1,10-phenanthroline ligands feature the following six-membered ring systems prepared through photochemical synthesis: 4,4-dimethylcyclohexyl (1), tetrahydro-2H-pyran-4-yl (2), tetrahydro-2H-thiopyran-4-yl (3), and 4,4-difluorocyclohexyl (4). Universally, these Cu(I) metal-to-ligand charge transfer (MLCT) chromophores display excited state lifetimes on the microseconds time scale at room temperature, including the three longest-lived homoleptic cuprous phenanthroline excited states measured to date in deaerated CH 2 Cl 2 , τ = 2.5 to 4.3 μs. This series of molecules also feature high PL quantum efficiencies (ΦPL = 5.3 to 12% in CH 2 Cl 2 ). Temperature-dependent PL lifetime experiments confirmed that all these molecules exhibit reverse intersystem crossing and display thermally activated delayed PL from a 1 MLCT excited state lying slightly above the 3 MLCT state, 1050 – 1490 cm -1 . Ultrafast and conventional transient absorption measurements confirmed that the PL originates from the MLCT excited state, which remains sterically arrested, preventing an excessive flattening distortion even when dissolved in Lewis basic CH 3 CN. Combined PL and electrochemical data provided evidence that Cu1-Cu4 are highly potent photoreductants (E ox * = -1.73 to -1.62 V vs. Fc +/o in CH 3 CN), whose potentials are altered solely based on which heteroatoms or substituents are resident on the 2,9-appended ring derivatives. It is proposed that long-range electronic inductive effects are responsible for the systematic modulation observed in the PL spectra, excited state lifetimes, as well as the ground state absorption spectra and redox potentials. Cu1-Cu4 quantitatively follow the energy gap law, correlating well with structurally related cuprous phenanthrolines and are also shown to triplet photosensitize the excited states of 9,10-diphenylanthracene with bimolecular rate constants ranging from 1.61 to 2.82 × 10 8 M –1 s –1 . Furthermore, the ability to tailor both photophysical and electrochemical properties using long-range inductive effects imposed by the 2,9-ring platforms advocates new directions for future MLCT chromophore discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Stability Analysis of Substituted Cobaltocenium [Bis(cyclopentadienyl)cobalt(III)] Employing Chemistry-Informed Neural Networks

Cobaltocenium derivatives are promising components of the anion exchange membranes due to their excellent thermal and alkaline stability under the operating conditions of a fuel cell. Here we present an efficient modeling approach of assessing the chemical stability of substituted cobaltocenium CoCp 2 + based on the computed electronic structure enhanced by machine learning techniques. Within the aqueous environment, the positive charge of the metal cation is balanced by the hydroxide anion through formation of the CoCp 2 + OH¯ complexes, whose dissociation is studied within the implicit solvent employing density functional theory. The data set of about 118 species based on 42 substituent groups characterized by a range of electron- donating (ED) and electron-withdrawing (EW) properties is constructed and analyzed. Given 12 carefully chosen chemistry-informed descriptors of the complexes and relevant fragments, the stability of the complexes is found to strongly correlate with the energies of the highest occupied and lowest unoccupied molecular orbitals, modulated by a switching function of the Hirshfeld charge. The latter is used as a measure of the electron withdrawing-donating character of the substituents. Based on this observation from the conventional regression analysis, two fully connected, feed-forward neural network (FNN) models with different unit structures, called the chemistry-informed (CINN) and the quadratic (QNN) neural networks, are developed. Both models predict the bond dissociation energies of the cobaltocenium complexes with mean relative errors less than 5.40% and average absolute errors less than 0.94 kcal/mol. The results show the potential of QNN to efficiently capture more complex relationships. Here, the concept of incorporating the domain (chemical) knowledge/insight into the neural network structure paves the way to applications of machine learning techniques with small data sets, ultimately leading to better predictive models compared to the conventional regression analysis.

36 MATERIALS SCIENCE↗