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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Tuning the Magnetic Properties of New Layered Iron Chalcogenides (BaF) 2 Fe 2– x Q 3 (Q = S, Se) by Changing the Defect Concentration on the Iron Sublattice

Effecting and controlling ferromagnetic-like properties hi senticonductors has proven to be a complex problem, especially when approaching room temperature. Here, we demonstrate the important role of defects in the magnetic properties of semiconductors by reporting the structures and properties of the iron chalcogenides (BaF)(2)Fe2-x Q(3) (Q= S, Se), which exhibit anomalous Magnetic properties that are correlated' with detects in the Fe-sublattice, The compounds form in both long-range ordered and disordered polytypes of a new structure typified by the alternate stacking of fluorite (BaF)(2)(2+) and (Fe(2-x)Q(3))(2-) layers. The latter layers exhibit an ordered array of strong Pe-Pe dimers in edge-Sharing tetrahedra. Given the strong Fe-Fe interaction, it is expected that the Fe-Fe dimer is,antiferromagnetically coupled, yet crystals exhibit a Weak ferromagnetic moment that orders at relatively-high temperature: below 280-315 K and 240275 K for the sulfide and selenide analogues, respectively. This transition temperature positively correlates with the concentration of defect in the Fe-sublattice, as determined by single-crystal X-ray diffraction. Our results indicate that internal defects in Fe(2-x)Q(3) layers play an important role in dictating the magnetic properties of newly discovered (BaF)2Fe(2),Q-3, (Q= 5-, Se), which can yield switchable ferromagnetically ordered mother-its at or above room temperature.

Sturza, Mihai↗
DOE OSTI2015

Static and dynamic optical properties of La 1-x Sr x FeO 3-δ : The effects of A-site and oxygen stoichiometry

Perovskite oxides are a promising material class for photovoltaic and photocatalytic applications due to their visible band gaps, nanosecond recombination lifetimes, and great chemical diversity. However, there is limited understanding of the link between composition and static and dynamic optical properties, despite the critical role these properties play in the design of light-harvesting devices. To clarify these relationships, we systemically studied the optoelectronic properties in La 1-x Sr x FeO 3-δ epitaxial films, uncovering the effects of A-site cation substitution and oxygen stoichiometry. Variable-angle spectroscopic ellipsometry was used to measure static optical properties, revealing a linear increase in absorption coefficient at 1.25 eV and a red-shifting of the optical absorption edge with increasing Sr fraction. The absorption spectra can be similarly tuned through the introduction of oxygen vacancies, indicating the critical role that nominal Fe valence plays in optical absorption. Dynamic optoelectronic properties were studied with ultrafast transient reflectance spectroscopy, revealing similar nanosecond photoexcited carrier lifetimes for oxygen deficient and stoichiometric films with the same nominal Fe valence. Furthermore, these results demonstrate that while the static optical absorption is strongly dependent on nominal Fe valence tuned through cation or anion stoichiometry, oxygen vacancies do not appear to play a significantly detrimental role in the recombination kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Methodology for the development of empirical models relating 13C NMR spectral features to fuel properties

Effective formulation of new gasoline or diesel fuels for internal combustion engines would benefit from the development of reliable models for predicting key fuel properties based on a set of molecular descriptors obtained from a single measurement. This is particularly relevant in the case of renewable fuels, where the available fuel sample quantity may be limited. In this work, we present a statistically-based methodology for building empirical models to predict multiple properties from one-dimensional 13C nuclear magnetic resonance (NMR) spectra measured on around 200 microliters of a liquid fuel. NMR spectra contain information about the molecular composition of a sample and the carbon types and molecular substructures therein. Our approach uses this information to build sparse, interpretable models, where the predicted properties are linked to specific molecular features. The approach takes into consideration the constrained nature of the features making up the one-dimensional NMR spectrum, which, after standardization, represent a relative fuel composition. We point to the limitations in interpretability that arise when building this type of empirical predictive model and suggest how these limitations may be diminished. Among the many properties important for maximizing engine performance and minimizing emissions, we build models that predict derived cetane number and distillation temperatures as these are of particular interest because of their links to fuel economy, drivability, and engine-out emissions. Results suggest that the properties of interest may be impacted by only a few of the 27 13C NMR regions represented in the data, pointing to new directions for further testing in the development of improved fuels.

predictive models, biofuels., NMR Analysis↗
DOE OSTI2023

Elucidation of Structure and Physical Properties of Pyrolytic Sugar Oligomers Derived from Cellulose Depolymerization/Dehydration Reactions: A Density Functional Theory Study

Fast pyrolysis of lignocellulosic materials is a promising research area to produce renewable fuels and chemicals. Dehydration is known to be among the most important reaction families during cellulose pyrolysis; water is the most important product. Together with water, dehydration reactions also form a range of poorly known oligomer species of varying molecular sizes, often collected as part of bio-oil water-soluble (WS) fraction. In this work, we used electronic structure calculations to evaluate the relative thermodynamic stabilities of several oligomer species resulting from up to three consecutive dehydration events from cellulose depolymerization intermediates. A library of the thermodynamically favored candidate molecular structures was compiled. Results revealed that most of the water molecules are eliminated from the non-reducing end, forming thermodynamically more stable conjugated compounds. This is consistent with results reported by other researchers in literature where dehydration reactions occur preferably at the non-reducing ends of oligomers. The physical-chemical properties of the proposed structures were estimated using quantitative structure-property relationships (QSPRs) and quantitative property-property relationships (QPPRs). The anhydro-sugars derived from cellulose are often blamed for coke formation during bio-oil hydrotreatment. Understanding their chemical structure could help to develop rational strategies to mitigate coke formation. Furthermore, the thermo-physical properties reported (boiling point, melting point, Gibb’s free energy of formation, enthalpy of formation, and solubility parameters among others) are also fundamental to conducting first principle engineering calculations to design and analyze new pyrolysis reactors and bio-oil up-grading units.

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

Synthesis, Structure, Te Alloying, and Physical Properties of CuSbS 2

Materials with very low thermal conductivities continue to be of interest for a variety of applications. In this paper, we synthesized CuSbS 2 employing a mechanical alloying technique in order to investigate its physical properties. The trigonal pyramid arrangement of the S atoms around the Sb atoms allows for lone-pair electron formation that results in very low thermal conductivity. Finally, in addition to thermal properties, the structural, electrical, and optical properties, as well as compositional stability measurements, are also discussed. CuSbS 1.8 Te 0.2 was similarly synthesized and characterized in order to compare its structural and transport properties with that of CuSbS 2 , in addition to investigating the effect of Te alloying on these properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Structural, Chemical, Electrical, and Thermal Properties of n -Type NbFeSb

Here, we report on the structural, chemical, electrical, and thermal properties of n -type polycrystalline NbFeSb synthesized by induction melting of the elements. Although several studies on p -type conduction of this half-Heusler composition have recently been reported, including reports of relatively high thermoelectric properties, very little has been reported on the transport properties of n-type compositions. We combine transport property investigations together with short- and long-range structural data obtained by Mössbauer spectroscopy of iron-57 and antimony-121 and by neutron total scattering, as well as first-principles calculations. In our investigation, we show that n -type conduction can occur from antiphase boundaries in this material. This work is intended to provide a greater understanding of the fundamental properties of NbFeSb as this material continues to be of interest for potential thermoelectric applications.

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

First-Principles-Based Machine Learning Models for Phase Behavior and Transport Properties of CO 2

In this work, we construct distinct first-principles-based machine-learning models of CO 2 , reproducing the potential energy surface of the PBE-D3, BLYP-D3, SCAN and SCAN-rvv10 approximations of density functional theory. Here we employ the Deep Potential methodology to develop the models and consequently achieve a significant computational efficiency over ab initio molecular dynamics (AIMD) that allows for larger system sizes and time scales to be explored. Although our models are trained only with liquid phase configurations, they are able to simulate a stable interfacial system and predict vapor-liquid equilibrium properties, in good agreement with results from the literature. Because of the computational efficiency of the models, we are also able to obtain transport properties, such as viscosity and diffusion coefficients. We find that the SCAN-based model presents a temperature shift in the position of the critical point, while the SCAN-rvv10-based model shows improvement but still exhibits a temperature shift that remains approximately constant for all properties investigated in this work. We find that the BLYP-D3-based model generally performs better for liquid phase and vapor-liquid equilibrium properties, but the PBE-D3-based model is better suited for predicting transport properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Predicting Elastic Properties of Materials from Electronic Charge Density Using 3D Deep Convolutional Neural Networks

Materials representation plays a key role in machine learning-based prediction of materials properties and new materials discovery. Currently both graph and three-dimensional (3D) voxel representation methods are based on the heterogeneous elements of the crystal structures. Here, we propose to use electronic charge density (ECD) as a generic unified 3D descriptor for materials property prediction with the advantage of possessing close relation with the physical and chemical properties of materials. We developed an ECD-based 3D convolutional neural networks (CNNs) for predicting the elastic properties of materials, in which CNNs can learn effective hierarchical features with multiple convolving and pooling operations. Extensive benchmark experiments over 2170 $Fm\bar3m$ face-centered-cubic materials show that our ECD-based CNNs can achieve good performance for elasticity prediction. Especially, our CNN models based on the fusion of elemental Materials-Agnostic Platform for Informatics and Exploration features and ECD descriptors achieved the best fivefold cross-validation performance. More importantly, we showed that our ECD-based CNN models can achieve significantly better extrapolation performance when evaluated over nonredundant data sets, where there are few neighbor-training samples around test samples. As an additional validation, we evaluated the predictive performance of our models on 329 materials of space group $Fm\bar3m$ by comparing to density functional theory calculated values, which shows a better prediction power of our model for bulk modulus than shear modulus. Because of the unified representation power of ECD, it is expected that our ECD-based CNN approach can also be applied to predict other physical and chemical properties of crystalline materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Wavelength-Dependent Excitonic Properties of Covalent Organic Frameworks Explored by Theory and Experiments

Many aspects of the correlation between physical structure, light harvesting, and excitonic properties of covalent organic frameworks (COFs) remain unclear despite being key properties determining their photocatalytic function. One area of COF research that could bring clarity is through using both electronic structure theory and time-resolved spectroscopic analysis over a series of isomeric COFs. Here, we show structure-property relationships between four imine COFs built from a combination of ditopic and tritopic monomers using transient absorption spectroscopy together with time-dependent density functional theory. We find that monomer selection only moderately affects the charge transfer (CT) behavior of the COFs. Instead, we infer that imine chemistry profoundly impacts CT by acting as a CT mediator. Moreover, we discover two distinct valence bands arising from varying degrees of locally excited/CT mixing, which is responsible for energy dependent exciton dynamics. Finally, we use theory to hypothesize that interlayer interactions can modify excitonic properties that we correlate with tail states commonly observed, but rarely investigated in COFs. Furthermore, these results reveal that imine chemistry should be recognized as a very important factor to consider in the development of COF photocatalysts and the correlation of their structural environment with light harvesting and CT properties that should ultimately determine their photocatalytic function.

14 SOLAR ENERGY↗
DOE OSTI2025

Efficient Modeling of Structural, Electronic, and Optical Properties of Silver and Gold Metal Nanoclusters and Alloys Using Optimized SCC-DFTB Parameters

Computation of optical properties using conventional time-dependent density functional theory (TD-DFT) is time-consuming and memory-intensive. In this study, we investigate the accuracy and efficiency of the density functional tight binding (DFTB) framework with newly optimized Slater–Koster (SK) parameters for modeling the structural, electronic properties, and absorption spectra of silver and gold nanoclusters and their alloys. Our investigation of the ground state (GS) properties demonstrates that the newly developed GS-SK parameters enable DFTB to closely approximate DFT-calculated bond lengths for octahedron, tetrahedron, icosahedra, and truncated octahedron with sizes Ag n /Au n (n = 19, 20, 38, 55), nanoclusters and Ag 20 /Au 20 nanoalloys, with a maximum deviation of approximately 0.15 Å. Formation energy results indicate that the GS-SK parameters can closely estimate changes in formation energies with alloy composition, and the comparison of electronic structures for Ag 20 , Au 20 , and AgAu alloy nanoclusters using the DFTB approximation reveals good agreement in the projected density of states (DOS) profiles and energy levels. A second set of SK parameters, ES-SK, has been developed to describe excited state (ES) properties, including the absorption spectra of silver octahedron Ag 19 , tetrahedral Ag n (n = 20, 56, 84), truncated octahedron Ag 38 , and icosahedra Ag 55 closed-shell clusters and their gold and alloy counterparts over a broad range of alloy compositions. This parametrization uses TD-DFTB calculations and fine-tunes the d and p eigenvalues by comparing them to reference absorption spectra from first-principles TD-DFT. This enables the generation of absorption spectra that closely match the reference spectra when plasmon excitation is dominant, as demonstrated by studying the plasmonic properties of icosahedral Ag n and Au n (n = 309 and 561) nanoparticles. This includes the rapid loss in plasmon quality when Au partially replaces Ag in alloy clusters. Furthermore, these results provide a foundation for addressing computational bottlenecks in plasmonics and with new prospects for applications in the quantum plasmonics for bimetallic alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Pressure Effects on the Electronic and Optical Properties in Low-Dimensional Metal Halide Perovskites

Metal halide perovskites have shown enormous potential in perovskite solar cells and light-emitting diodes and made unprecedented progress in the past decade. Additionally, pressure engineering as an effective technique can systematically modify the electronic structures and physical properties of functional materials. Low-dimensional metal halide perovskites (0D, 1D, and 2D) with a variety of compositions have soft lattices that allow pressure to drastically modulate their structures and properties. High-pressure investigations have obtained a comprehensive understanding of their structure–property relationships. Simultaneously, discoveries of novel pressure-driven properties, such as metallization and partially retained band gap narrowing have contributed significantly to the further development of such materials. In this work, we mainly highlight the effect of pressure on the properties and structures of low-dimensional metal halide perovskites, which is essential for designing new perovskite materials and advancing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Evolution of All-Atom Protein Force Fields to Improve Local and Global Properties

Experimental studies on intrinsically disordered and unfolded proteins have shown that in isolation they typically have low populations of secondary structure and exhibit distance scalings suggesting that they are at near-theta-solvent conditions. Until recently, however, all-atom force fields failed to reproduce these fundamental properties of intrinsically disordered proteins (IDPs). Recent improvements by refining against ensemble-averaged experimental observables for polypeptides in aqueous solution have addressed deficiencies including secondary structure bias, global conformational properties, and thermodynamic parameters of biophysical reactions such as folding and collapse. To date, studies utilizing these improved all-atom force fields have mostly been limited to a small set of unfolded or disordered proteins. Here, we present data generated for a diverse library of unfolded or disordered proteins using three progressively improved generations of Amber03 force fields, and we explore how global and local properties are affected by each successive change in the force field. We find that the most recent force field refinements significantly improve the agreement of the global properties such as radii of gyration and end-to-end distances with experimental estimates. However, these global properties are largely independent of the local secondary structure propensity. This result stresses the need to validate force fields with reference to a combination of experimental data providing information about both local and global structure formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Probing the Role of Zr Addition versus Textural Properties in Enhancement of CO 2 Adsorption Performance in Silica/PEI Composite Sorbents

Polymeric amines such as poly(ethylenimine) (PEI) supported on mesoporous oxides are promising candidate adsorbents for CO 2 capture processes. One important aspect to the design and optimization of these materials is a fundamental understanding of how the properties of the oxide support such as pore structure, particle morphology, and surface properties affect the efficiency of the guest polymer in its interactions with CO 2 . Previously, the efficiency of impregnated PEI to adsorb CO 2 was shown to increase upon the addition of Zr as a surface modifier in SBA-15. But, the efficacy of this method to tune the adsorption performance has not been explored in materials of differing textural and morphological nature. These issues are directly addressed via the preparation of an array of SBA-15 support materials with varying textural and morphological properties, as well as varying content of zirconium doped into the material. Zirconium is incorporated into the SBA-15 either during the synthesis of the SBA-15, or postsynthetically via deposition of Zr species onto pure-silica SBA-15. The method of Zr incorporation alters the textural and morphological properties of the parent SBA-15 in different ways. Importantly, the CO 2 capacity of SBA-15 impregnated with PEI increases by a maximum of ~60% with the quantity of doped Zr for a “standard” SBA-15 containing significant microporosity, while no increase in the CO 2 capacity is observed upon Zr incorporation for an SBA-15 with reduced microporosity and a larger pore size, pore volume, and particle size. Finally, adsorbents supported on SBA-15 with controlled particle morphology show only modest increases in CO 2 capacity upon inclusion of Zr to the silica framework. The data demonstrate that the textural and morphological properties of the support have a more significant impact on the ability of PEI to capture CO 2 than the support surface composition.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Enhancing the Mechanical Properties of Glassy Nanocomposites by Tuning Polymer Molecular Weight

The addition of nanoparticles to a polymer matrix is a well-known process to improve the mechanical properties of polymers. Many studies of mechanical reinforcement in polymer nanocomposites (PNCs) focus on rubbery matrices; however, much less effort concentrates on the factors controlling the mechanical performance of the technologically important glassy PNCs. This paper presents a study of the effect of the polymer molecular weight (MW) on the overall mechanical properties of glassy PNCs with attractive interaction by using Brillouin light scattering. We found that the mechanical moduli (bulk and shear) have a nonmonotonic dependence on MW that cannot be predicted by simple rule of mixtures. The moduli increase with increasing MW up to 100 kg/mol followed by a drop at higher MW. We demonstrate that the change in the mechanical properties of PNCs can be associated with the properties of the interfacial polymer layer. The latter depend on the interfacial chain packing and stretching, as well as polymer bridging, which vary differently with the MW of the polymer. These competing contributions lead to the observed nonmonotonic variations of the glassy PNC moduli with MW. Our work provides a simple, cost-effective, and efficient way to control the mechanical properties of glassy PNCs by tuning the polymer chain length. Our finding can be beneficial for the rational design of PNCs with desired mechanical performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tuning the Properties of Nanocomposites by Trapping Them in Deep Metastable States

We report the interfacial region formed in a polymer matrix around nanoparticles (NPs) controls many macroscopic properties of polymer nanocomposites (PNCs). However, understanding the factors controlling structure and properties of interfacial region remains a challenge. We demonstrated that the initial trapping of polymer chains at surfaces of NPs in solution strongly affects the macroscopic properties of PNCs. The most surprising result is that the differences in properties of PNCs persist even after an extremely long thermal annealing time. We ascribe the observed changes to the formation of interfacial layer that is trapped in a deep metastable state already in solution. Furthermore, presented analysis suggests that PNC equilibration time is defined by the chain desorption time that can be extremely long and, in some cases, even not accessible on a reasonable experimental time scale. These results highlight the importance of polymer solution concentrations on the formation of interfacial layer and the macroscopic properties of PNCs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effect of Surface Oxidation and Crystal Thickness on the Magnetic Properties and Magnetic Domain Structures of Cr 2 Ge 2 Te 6

van der Waals (vdW) magnetic materials, such as Cr 2 Ge 2 Te 6 (CGT), show promise for memory and logic applications. This is due to their broadly tunable magnetic properties and the presence of topological magnetic features such as skyrmionic bubbles. A systematic study of thickness and oxidation effects on magnetic domain structures is important for designing devices and vdW heterostructures for practical applications. Here, we investigate thickness effects on magnetic properties, magnetic domains, and bubbles in oxidation-controlled CGT crystals. We find that CGT exposed to ambient conditions for 5 days forms an oxide layer approximately 5 nm thick. This oxidation leads to a significant increase in the oxidation state of the Cr ions, indicating a change in local magnetic properties. This is supported by real-space magnetic texture imaging through Lorentz transmission electron microscopy. By comparing the thickness-dependent saturation field of oxidized and pristine crystals, we find that oxidation leads to a nonmagnetic surface layer that is thicker than the oxide layer alone. We also find that the stripe domain width and skyrmionic bubble size are strongly affected by the crystal thickness in pristine crystals. Finally, these findings underscore the impact of thickness and surface oxidation on the properties of CGT, such as saturation field and domain/skyrmionic bubble size, and suggest a pathway for manipulating magnetic properties through a controlled oxidation process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Temperature-Dependent Properties of Molten Li 2 BeF 4 Salt Using Ab Initio Molecular Dynamics

Molten lithium tetrafluoroberyllate (Li 2 BeF 4 ) salt, also known as FLiBe, with a 2:1 mixture of LiF and BeF 2 is being proposed as a coolant and solvent in advanced nuclear reactor designs, such as the molten salt reactor or the fluoride salt cooled high-temperature reactor. We present the results on the structure and properties of FLiBe over a wide range of temperatures, 0–2000 K, from high-throughput ab initio molecular dynamics simulation using a supercell model of 504 atoms. The variations in the local structures of solid and liquid FLiBe with temperature are discussed in terms of a pair distribution function, coordination number, and bond angle distribution. The temperature-dependent electronic structure and optical and mechanical properties of FLiBe are calculated. The optical and mechanical property results are reported for the first time. The results above and below the melting temperature (~732 K) are compared with the experimental data and with data for crystalline FLiBe. The electronic structure and interatomic bonding results are discussed in correlation with the mechanical strength. A novel concept of total bond order density (TBOD), an important quantum mechanical parameter, is used to characterize the internal cohesion and strength in the simulated models. The results show a variation in the rate of change in properties in solid and liquid phases with anomalous behavior across the melting region. The observed trend is the decrease in mechanical strength, band gap, and TBOD in a nonlinear fashion as a function of temperature. The refractive index shows a surprising minimum at 850 K, among the tested temperatures, which lies above the melting point. These findings provide a new platform to understand the interplay between the temperature-dependent structures and properties of FLiBe salt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Red-Shifted Absorptions of Cation-Defective and Surface-Functionalized Anatase with Enhanced Photoelectrochemical Properties

Manipulating the atomic structure of semiconductors is a fine way to tune their properties. The rationalization of their modified properties is, however, particularly challenging as defects locally disrupt the long-range structural ordering, and a deeper effort is required to fully describe their structure. In this work, we investigated the photoelectrochemical properties of an anatase-type structure featuring a high content of titanium vacancies stabilized by dual-oxide substitution by fluoride and hydroxide anions. Such atomic modification induces a slight red-shift band gap energy of 0.08 eV as compared to pure TiO 2 , which was assigned to changes in titanium–anion ionocovalent bonding. Under illumination, electron paramagnetic resonance spectroscopy revealed the formation of Ti III and O 2 – radicals which were not detected in defect-free TiO 2 . Consequently, the modified anatase shows higher ability to oxidize water with lower electron–hole recombination rate. To further increase the photoelectrochemical properties, we subsequently modified the compound by a surface functionalization with N-methyl-2-pyrrolidone (NMP). This treatment further modifies the chemical composition, which results in a red shift of the band gap energy to 3.03 eV. Moreover, the interaction of the NMP electron-donating molecules with the surface induces an absorption band in the visible region with an estimated band gap energy of 2.25–2.50 eV. Under illumination, the resulting core–shell structure produces a high concentration of reduced Ti III and O 2 – , suggesting an effective charge carrier separation which is confirmed by high photoelectrochemical properties. This work provides new opportunities to better understand the structural features that affect the photogenerated charge carriers.

74 ATOMIC AND MOLECULAR PHYSICS↗