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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Heterocyclic Chromophore Amphiphiles and their Supramolecular Polymerization

Abstract Supramolecular polymerization of π‐conjugated amphiphiles in water is an attractive approach to create functional nanostructures. Here, we report on the synthesis, optoelectronic and electrochemical properties, aqueous supramolecular polymerization, and conductivity of polycyclic aromatic dicarboximide amphiphiles. The chemical structure of the model perylene monoimide amphiphile was modified with heterocycles, essentially substituting one fused benzene ring with thiophene, pyridine or pyrrole rings. All the heterocycle‐containing monomers investigated underwent supramolecular polymerization in water. Large changes to the monomeric molecular dipole moments led to nanostructures with low electrical conductivity due to diminished interactions. Although the substitution of benzene with thiophene did not notably change the monomer dipole moment, it led to crystalline nanoribbons with 20‐fold higher electrical conductivity, due to enhanced dispersion interactions as a result of the presence of sulfur atoms.

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

Observation of quadrupolar and dipolar excitons in a semiconductor heterotrilayer

Van der Waals (vdW) materials have opened up many avenues for discovery through layer assembly, as epitomized by interlayer dipolar excitons that exhibit electrically tunable luminescence, lasing and exciton condensation. Extending interlayer excitons to more vdW layers, however, raises fundamental questions concerning coherence within excitons and coupling between moiré superlattices at multiple interfaces. Here, by assembling angle-aligned WSe 2 /WS 2 /WSe 2 heterotrilayers, we demonstrate the emergence of quadrupolar excitons. We confirm the exciton’s quadrupolar nature by the decrease in its energy of 12 meV from coherent hole tunnelling between the two outer layers, its tunable static dipole moment under an external electric field and the reduced exciton–exciton interactions. At high exciton density, we also see signatures of a phase of oppositely aligned dipolar excitons, consistent with a staggered dipolar phase predicted to be driven by attractive dipolar interactions. Furthermore, our demonstration paves the way for discovering emergent exciton orderings for three vdW layers and beyond

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Tuning band alignment at a semiconductor-crystalline oxide heterojunction via electrostatic modulation of the interfacial dipole

In this paper, we demonstrate that the interfacial dipole associated with bonding across the SrTiO 3 /Si heterojunction can be tuned through space charge, thereby enabling the band alignment to be altered via doping. Oxygen impurities in Si act as donors that create space charge by transferring electrons across the interface into SrTiO 3 . The space charge induces an electric field that modifies the interfacial dipole, thereby tuning the band alignment from type II to III. The transferred charge, accompanying built-in electric fields, and change in band alignment are manifested in electrical transport and hard x-ray photoelectron spectroscopy measurements. Ab initio models reveal the interplay between polarization and band offsets. We find that band offsets can be tuned by modulating the density of space charge across the interface. Modulating the interface dipole to enable electrostatic altering of band alignment opens additional pathways to realize functional behavior in semiconducting hybrid heterojunctions.

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

Infrared Interlayer Exciton Emission in MoS 2 / WSe 2 Heterostructures

Here, we report light emission around 1 eV (1240 nm) from heterostructures of MoS 2 and WSe 2 transition metal dichalcogenide monolayers. We identify its origin in an interlayer exciton (ILX) by its wide spectral tunability under an out-of-plane electric field. From the static dipole moment of the state, its temperature and twist-angle dependence, and comparison with electronic structure calculations, we assign this ILX to the fundamental interlayer transition between the K valleys in this system. Our results gain access to the interlayer physics of the intrinsically incommensurate MoS 2 /WSe 2 heterostructure, including moiré and valley pseudospin effects, and its integration with silicon photonics and optical fiber communication systems operating at wavelengths longer than 1150 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Photo-response of the $N=Z$ nucleus $^{24}$Mg

The electric E1 and magnetic M1 dipole responses of the N = Z nucleus 24 Mg were investigated in an inelastic photon scattering experiment. The 13.0 MeV electrons, which were used to produce the unpolarised bremsstrahlung in the entrance channel of the 24 Mg(γ,γ') reaction, were delivered by the ELBE accelerator of the Helmholtz-Zentrum Dresden-Rossendorf. The collimated bremsstrahlung photons excited one J π = 1 – , four J π = 1 + , and six J π = 2 + states in 24 Mg. De-excitation γ rays were detected using the four high-purity germanium detectors of the γELBE setup, which is dedicated to nuclear resonance fluorescence experiments. In the energy region up to 13.0 MeV a total B(M1)↑ = 2.7(3) $μ$$^{2}_{N}$ is observed, but this N = Z nucleus exhibits only marginal E1 strength of less than ΣB(E1)↑≤ 0.61 × 10 –3 e 2 fm 2 . The B(Π1, $1$$^{π}_{i}$ → $2$$^{+}_{1}$)/B(Π1,$1$$^{π}_{i}$ → $0$$^{+}_{gs}$) branching ratios in combination with the expected results from the Alaga rules demonstrate that K is a good approximative quantum number for 24 Mg. The use of the known ρ 2 (E0, $0$$^{+}_{2}$ → $0$$^{+}_{gs}$) strength and the measured B(M1,1 + → $0$$^{+}_{2}$)/B(M1,1 + → $0$$^{+}_{gs}$) branching ratio of the 10.712 MeV 1 + level allows, in a two-state mixing model, an extraction of the difference Δ$β$$^{2}_{2}$ between the prolate ground-state structure and shape-coexisting superdeformed structure built upon the 6432-keV $0$$^{+}_{2}$ level.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Microwave-induced selective decomposition of cellulose: Computational and experimental mechanistic study

Understanding microwave-material interactions will help facilitate the utilization of microwave technology in gasification and renewable energy production. In this study, cellulose was used as a model compound to simulate the organic matter in biomass, and its catalytic decomposition under a microwave (MW) field was studied to identify structural changes from the reaction. The study was conducted using a MW source coupled to a fixed-bed gas-flow reactor, mass spectroscopic, and Fourier transform infrared spectroscopy post-reaction analysis. Zeolite 13X was chosen as a microwave absorber to study the catalytic enhancement of the decomposition of cellulose. Density functional theory (DFT) was used to gain insights into the molecular transformations occurring in the presence of a static electric field, which was used to simulate the electric field component of the microwave electromagnetic radiation. Theoretical calculations demonstrated that both the positive and negative portion of the electric field interact with the permanent dipoles of the cellulose effecting the decomposition through the glycosidic bond breaking mechanism. The theoretical result was verified using infrared spectroscopic analysis of the pure cellulose during microwave heating. The theoretical calculations suggest only the positive electric field component may be active for the cellulose decomposition in the presence of Zeolite 13X. Physically mixing Zeolite 13X with the cellulose led to a significant enhancement in the decomposition rate of the glycosidic bond. Zeolite 13X enhanced the glycosidic O-C decomposition at lower MW power (lower temperatures), whereas the O-H functional group required higher MW power (higher temperature) for its decomposition. The DFT study coupled with the reaction studies revealed that the electric field polarizability is dependent upon both the direction and the orientation of the cellulose. Gas products revealed that applying 250 W of MW power led to the production of CO, H 2 , along with some CO 2 , CH 4 , and benzene at 305 °C. Finally, reaction under 500, 750, and 1000 W of power at constant temperature (305 °C) revealed that higher power led to the complete decomposition of cellulose to mostly CO, H 2 , and CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Linear Combination of Atomic Dipoles to Calculate the Bond and Molecular Dipole Moments of Molecules and Molecular Liquids

Here we report a linear combination of atomic dipole (LCAD) method for calculating the bond dipole moments of molecules. We show that the LCAD method reproduces the known molecular dipole moments of small to large molecules with a small error with respect to experimental and benchmark ab initio calculations, and molecular dipole distributions of bulk water that agree with maximally localized Wannier functions. The bond dipole moments derived from LCAD are also chemically interpretable in terms of the trend in bond ionicity in going from neutral to charged molecules. Moreover, the LCAD method accurately captures the influence of electric fields, supported by the correct trend in the change of the dipole moment under a uniform external electric field. The better grounding of bond dipole calculations indicates that it should also serve as a useful approach to bond dipole-field models used in catalysis or to reconstruct the small dipole of a H-terminated graphene flake.

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

Transfer learning for metamaterial design and simulation

Abstract We demonstrate transfer learning as a tool to improve the efficacy of training deep learning models based on residual neural networks (ResNets). Specifically, we examine its use for study of multi-scale electrically large metasurface arrays under open boundary conditions in electromagnetic metamaterials. Our aim is to assess the efficiency of transfer learning across a range of problem domains that vary in their resemblance to the original base problem for which the ResNet model was initially trained. We use a quasi-analytical discrete dipole approximation (DDA) method to simulate electrically large metasurface arrays to obtain ground truth data for training and testing of our deep neural network. Our approach can save significant time for examining novel metasurface designs by harnessing the power of transfer learning, as it effectively mitigates the pervasive data bottleneck issue commonly encountered in deep learning. We demonstrate that for the best case when the transfer task is sufficiently similar to the target task, a new task can be effectively trained using only a few data points yet still achieve a test mean absolute relative error of 3 % with a pre-trained neural network, realizing data reduction by a factor of 1000.

Peng, Rixi↗
DOE OSTI2025

Tuning water dissociation at oxide–electrolyte interfaces with electric fields

Understanding how electric fields influence water dissociation at heterogeneous interfaces is crucial for controlling interfacial chemical reactions and advancing next-generation energy technologies. Herein, ab initio–based machine learning simulations show that even small electric field changes can significantly alter the water dissociation fraction at planar TiO 2 –electrolyte interfaces. The resulting free energy difference between undissociated and dissociated interfacial water exhibits a linear dependence on the field change with a slope of 1.97 eÅ, which far exceeds the dissociation-induced dipole change of a water molecule. Employing a machine-learned collective variable to investigate the reaction statistics of thousands of water dissociation/recombination events, we find that small electric field changes exert minor effects on individual reaction energy barriers but significantly influence the populations of local configurations associated with initial states that are most favorable for reactions. These findings elucidate the pronounced impact of electric fields on interfacial water dissociation and reveal a mechanism for electric-field-controlled chemical reactions.

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

Direct ink write multi-material printing of PDMS-BTO composites with MWCNT electrodes for flexible force sensors

Here, with recent advances of additive manufacturing technology, direct ink write (DIW) printing has allowed to incorporate multi-material printing of various materials with freedom of design and complex geometric shapes to complete functional sensors in a one-step fabrication. This paper introduces the use of DIW 3D printing of polydimethylsiloxane (PDMS) with barium titanate (BTO) filler as stretchable composites with tunable piezoelectric properties that can be used for force sensors applications. To improve the bonding between stretchable piezoelectric composites and electrodes, multi-walled carbon nanotubes was included in the fabrication of electrodes at a fixed ratio of 11 wt. %. The alignment of the BTO dipoles was achieved through corona poling method, which applies an electric charge on the surface layer of the functional material, aligning the dipoles in the desired direction and thus gaining the piezoelectricity. Different BTO mixing ratios (10–50 wt. %) were evaluated in order to obtain tunable piezoelectric properties and compare the sensitivity with respect their elastic properties. Tensile testing and piezoelectric testing were carried out to characterize mechanical and piezoelectric properties. Results showed that fabricated PDMS with 50 wt. % BTO gave the highest piezoelectric coefficient (d 33 ) of 11.5 pC N -1 and with an output voltage of 385 mV under compression loading of >200 lbF. This demonstrates feasibility of using multi-material DIW printing to fabricate piezoelectric force sensors with integrated electrodes in one-step without compromising the flexibility of the material.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Single-Crystal Diffuse Neutron Scattering Study of the Dipole-Octupole Quantum Spin-Ice Candidate Ce 2⁢ Zr 2 ⁢O 7 : No Apparent Octupolar Correlations Above 𝑇 = 0.05 K

The insulating magnetic pyrochlore Ce 2 ⁢Zr 2 ⁢O 7 has gained attention as a quantum spin-ice candidate with dipole-octupole character that arises from the crystal-electric-field ground-state doublet for the Ce 3+ Kramers ion. This dipole-octupole character permits both spin-ice phases based on magnetic dipoles and those based on more-exotic octupoles. This work reports low-temperature neutron diffraction measurements on single-crystal Ce 2 ⁢Zr 2⁢ O 7 with 𝑄 coverage both at low 𝑄, where the magnetic form factor for dipoles is near maximal, and at high 𝑄, covering the region where the magnetic form factor for Ce 3+ octupoles is near maximal. This study was motivated by recent powder neutron diffraction studies of other Ce-based dipole-octupole pyrochlores, Ce 2 ⁢Sn 2 ⁢O 7 and Ce 2 ⁢Hf 2 ⁢O 7 , which each showed temperature-dependent diffuse diffraction at high 𝑄, interpreted as arising from octupolar correlations. Our measurements use an optimized single-crystal diffuse scattering instrument that allows us to screen against strong Bragg scattering from Ce 2 ⁢Zr 2 ⁢O 7 . The temperature-difference neutron diffraction reveals a low-𝑄 peak consistent with dipolar spin-ice correlations reported in previous work, and an alternation between positive and negative net intensity at higher 𝑄. These features are consistent with our numerical-linked-cluster calculations using pseudospin interaction parameters previously reported for Ce 2 ⁢Zr 2⁢ O 7 , Ce 2 ⁢Sn 2 ⁢O 7 , and Ce 2 ⁢Hf 2 ⁢O 7 . Importantly, neither the measured data nor any of the NLC calculations show evidence for increased scattering at high 𝑄 resulting from octupolar correlations. We conclude that at the lowest attainable temperature for our measurements (𝑇 = 0.05 K), scattering from octupolar correlations in Ce 2 ⁢Zr 2 ⁢O 7 is not present in the neutron diffraction signal on the level of our observation threshold of around 0.1% of the low-𝑄 dipole scattering. We compare these results to those obtained earlier on powder Ce 2 ⁢Sn 2 ⁢O 7 and Ce 2⁢ Hf 2⁢ O 7 , and to low-energy inelastic neutron scattering from single-crystal Ce 2 ⁢Zr 2 ⁢O 7 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Renewal: Coherent control of spin states in organic electronics – discovery and investigation of complex room-temperature magnetic quantum excitations

In the course of four funding cycles of this project, its research focused on the exploration and understanding of spin-dependent electronic processes in organic semiconductors. It aimed to investigate the potential of harnessing the spin degree of freedom in organic materials for various applications such as spin electronics, quantum information, sensors, and as well as quantum coherent spin phenomena of charge carrier states in organic semiconductors, with the aim to develop room-temperature-based quantum applications. Specifically, the project aimed to: Apply new diagnostic tools, i.e. spin spectroscopy techniques, for paramagnetic charge carrier states in organic semiconductors, based on coherent control with pulsed electron spin resonance to understand spin relaxation and spin mixing mechanisms in organic semiconductor materials and devices such as OLEDs. Explore the nature of charge carrier spin-coupling and pathways for its manipulation to control the physical behaviors of these materials. This involves investigating spin interactions through materials structure, composition, morphological dependencies, isotopic effects, and externally applied electric and magnetic fields, with the goal to manipulate electrical and optical material properties by adjusting spin-orbit, spin-dipolar, spin-exchange, as well as spin-hyperfine interactions to open up this materials class for new applications. Study spin-dependent charge carrier transport and recombination and how these observables are governed by spin-propagation, especially coherent spin propagation as well as collective spin-effects such as the spin-Dicke effect and resonant multi-photon magnetic dipole transitions. The project utilized pulsed electrically detected magnetic resonance (pEDMR) and pulsed optically detected magnetic resonance (pODMR) techniques over a wide frequency range. These techniques enabled the observation and quantification of various spin-spin coupling types, including spin-exchange, spin-dipolar, hyperfine, and spin-orbit interactions. The project will leverage low- to mid-frequency pEDMR/pODMR facilities and collaboration with the National High Magnetic Field Laboratory.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Infrared spectral signatures of interfacial water at TiO 2 –electrolyte interfaces from deep potential molecular dynamics

Vibrational spectroscopy is a powerful tool for probing water at oxide–electrolyte interfaces, but its molecular interpretation can be challenging. Here, we employ deep potential long-range molecular dynamics simulations with layer-resolved spectral analysis to investigate the microscopic origins of the infrared (IR) response of water at the interface with anatase TiO 2 (101), a prototypical oxide surface. The calculated interfacial spectra exhibit characteristic modifications compared to bulk water IR spectra, including enhanced intensities, a red shifted and broadened stretching band, and a higher-frequency shoulder, in qualitative agreement with experiments. Spectral decomposition shows that these signatures originate mainly from the first interfacial water layer, dominated by surface-bound H 2 O at Ti 5C sites, with secondary contributions from the second layer. A moderate salt concentration (0.4 M NaCl) leaves both the interfacial structure and the spectra essentially unchanged, while tuning the pH strongly modulates the spectral intensity. We establish a scaling relation linking the spectral intensity to the surface water dissociation fraction and the dipole moment, both governed by interfacial electric fields. These findings provide a microscopic framework for interpreting IR spectra of oxide–electrolyte interfaces.

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

Achieving giant electrostrain of above 1% in (Bi,Na)TiO 3 -based lead-free piezoelectrics via introducing oxygen-defect composition

Piezoelectric ceramics have been extensively used in actuators, where the magnitude of electrostrain is key indicator for large-stroke actuation applications. Here, we propose an innovative strategy based on defect chemistry to form a defect-engineered morphotropic phase boundary and achieve a giant strain of 1.12% in lead-free Bi 0.5 Na 0.5 TiO 3 (BNT)–based ceramics. The incorporation of the hypothetical perovskite BaAlO 2.5 with nominal oxygen defect into BNT will form strongly polarized directional defect dipoles, leading to a strong pinning effect after aging. The large asymmetrical strain is mainly attributed to two factors: The defect dipoles along crystallographic [001] direction destroy the long-range ordering of the ferroelectric and activate a reversible phase transition while promoting polarization rotation when the dipoles are aligned along the applied electric field. Our results not only demonstrate the potential application of BNT-based materials in low-frequency, large-stroke actuators but also provide a general methodology to achieve large strain.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular Heterogeneous Multiferroics (DOE BES Final Technical Report)

This project aims to explore a new class of molecular heterogeneous multiferroics towards room temperature stimuli-responsive magnetoelectricity by untangling the complex interplay between molecular magnetism and molecular ferroelectricity, and their stimuli-responsiveness. The research hypothesis is to examine if the rational design and molecular engineering of hydrogen bonded molecular heterogeneous multiferroics will enable rapid proton-transfer between molecular ferroelectric and magnetic building blocks to control its magnetism and intramolecular spin and dipole interactions, a promising pathway toward a new mechanism of room temperature ME coupling effect in molecular materials. With arbitrary choice and precise organization of molecular building blocks underlying tunable spin and dipole interactions, driven by external stimuli (electrical, magnetic and optical), a variety of multifunctional molecular multiferroics will be created and characterized, which could provide the understanding for the design of next-generation stimuli-responsive molecular magnetoelectronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Why Interstellar Ice Dust Grains Should Be Elongated

Models of interstellar dust alignment assume that dust grains are elongated, but none of these models explain why dust grains should be elongated. On the other hand, models of interstellar dust grain growth assume that dust grains are spherical and not elongated. We show that when dusty plasma effects and the dipole moment of water molecules are together taken into account, ice grains in interstellar space should be prolate ellipsoids and not spheres. Dusty plasma analysis shows that an ice grain is charged to a negative potential that has magnitude nearly equal to that of the electron temperature. Several different mechanisms causing deviation from sphericity are identified; these mechanisms involve the interaction of the dipole moment of water molecules with electric fields associated with ice grain charging. These mechanisms include the focusing of water molecule trajectories, the migration of water molecules in a quasi-liquid layer on the grain surface toward regions where the electric field is strongest, the enhancement of this migration by the bombardment of energetic protons that gain energy upon falling into the ice grain negative potential, and mutual repulsion by electric charges having the same sign. Furthermore, the aspect ratio is established shortly after the ice grain is formed, and then is maintained as the grain grows.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Anisotropic colloidal interactions & assembly in AC electric fields

In this work, we match experimental and simulated configurations of anisotropic epoxy colloidal particles in high frequency AC electric fields by identifying analytical potentials for dipole-field and dipole-dipole interactions. We report an inverse Monte Carlo simulation algorithm to determine optimal fits of analytical potentials by matching simulated and experimental distribution functions for non-uniform liquid, liquid crystal, and crystal microstructures in varying amplitude electric fields. Two potentials that include accurate particle volume and dimensions along with a concentration dependent prefactor quantitatively capture experimental observations. At low concentrations, an effective ellipsoidal point dipole potential works well, whereas a novel stretched point dipole potential is found to be suitable at all concentrations, field amplitudes, and degrees of ordering. The simplicity, accuracy, and adjustability of the stretched point dipole potential suggest it can be applied to model field mediated microstructures and assembly of systematically varying anisotropic particle shapes.

42 ENGINEERING↗