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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Thermochromic metal halide perovskite windows with ideal transition temperatures

The present disclosure relates to a composition that includes a first phase that includes a perovskite and a second phase that includes a salt, a polymer, and a switching molecule, where the first phase and the second phase are in physical contact, and the composition is capable of reversibly switching between a substantially opaque state and a substantially transparent state.

Rosales, Bryan Anthony↗
DOE OSTI2021

3D Printing of Transparent Silicone Elastomers

Here in this paper, inks for transparent elastomers that are formulated by matching the refractive index of silica and polysiloxanes are described. The transparent inks transmit up to ≈90% of 700 nm light through 1 cm and remain transparent when solidified. The inks and solidified materials exhibit a thermochromic effect. This thermochromic effect can be controlled by the refractive index mismatch. Transparency may increase or decrease as temperature increases, depending on the refractive index mismatch of the base polysiloxane and silica. It is found that the rheological properties of the ink depend on the distribution of silica particles, which is dictated by silica functionality, weight content, and processing. Siloxane precursors that vary in chemical functionality are introduced to tailor the mechanical properties of the printed elastomers, which obtain stretchability >65% along with a tensile modulus of 1.9 MPa. After optimizing siloxane chemistry and ink processing, the authors are able to print transparent elastomers. Potential applications are demonstrated for printed structures by printing encapsulation structures for light-emitting diodes, semitransparent dye-filled structures, a microfluidic mixing device, and a multimaterial structure that exhibits temperature-dependent camouflage.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling of the metal–insulator transition temperature in alio-valently doped VO 2 through symbolic regression

The correlated semiconductor vanadium dioxide (VO 2 ) exhibits an insulator–metal transition (IMT) near room temperature, which is of interest in various device applications. Precise IMT temperature control is crucial to determine the use cases across technologies such as thermochromic windows, actuators for robots or neuronal oscillators. Doping the cation or anion sites can modulate the IMT by several tens of degrees and control hysteresis. However, modeling the effects of control parameters (e.g., doping concentration, type of dopants) is challenging due to complex experimental procedures and limited data, hindering the use of traditional data-driven machine learning approaches. Symbolic regression (SR) can bridge this gap by identifying nonlinear expressions connecting key input parameters to target properties, even with small data sets. In this work, we develop SR models to capture the IMT trends in VO 2 influenced by different dopant parameters. Using experimental data from the literature, our study reveals a dual nature of the IMT temperature with varying tungsten (W) doping concentrations. The symbolic model captures data trends and accounts for experimental variability, providing a complementary approach to first-principles calculations. Our feature-driven analysis across a broader class of dopants informs selectivity and provides qualitative insights into tuning phase transition properties valuable for neuromorphic computing and thermochromic windows.

36 MATERIALS SCIENCE↗
DOE OSTI2024

PyDynamicWindow v1

This software is developed for researchers to evaluate the energy performance of of dynamic windows in the world-wide climate, and this first version focuses on thermochromic windows. We bring new indicators (necessity level and recommendation index) to the evaluation system for thermochromic windows. We estimate the majority users of this software tool will be non-commercial academic researchers. But commercial companies can also use it to optimize their products and estimate where their product has the most promising market.

Gao, Yuan↗
DOE OSTI2022

Passive radiative thermostat

A passive radiative thermostat (PRT) is provided. The PRT comprises a phase-change part comprising a thermochromic phase change material; and a wavelength-selector part designed to create electromagnetic resonances in a wavelength range. The wavelength range may include the visible range, the near-infrared range, or the mid-infrared range. The wavelength-selector part may include an electromagnetic cavity resonator or an electromagnetic plasmonic resonator. Further, the phase-change part may include a thermochromic film; and the wavelength-selector part may include a dielectric spacer.

de Melo Kort-Kamp, Wilton Junior↗
DOE OSTI2023

Toggling Stereochemical Activity through Interstitial Positioning of Cations between 2D V 2 O 5 Double Layers

The 5/6s 2 lone-pair electrons of p-block cations in their lower oxidation states are a versatile electronic and geometric structure motif that can underpin lattice anharmonicity and often engender electronic and structural instabilities that underpin the function of active elements in nonlinear optics, thermochromics, thermoelectrics, neuromorphic computing, and photocatalysis. In contrast to periodic solids where lone-pair-bearing cations are part of the structural framework, installing lone-pair-bearing cations in the interstitial sites of intercalation hosts provides a means of a systematically modulating electronic structure through the choice of the group and the period of the inserted cation while preserving the overall framework connectivity. The extent of stereochemical activity and the energy positioning of lone-pair-derived mid-gap states depend on the cation identity, stoichiometry, and strength of anion hybridization. V 2 O 5 polymorphs are versatile insertion hosts that can accommodate a broad range of s-, p-, and d-block cations. However, the insertion of lone-pair-bearing cations remains largely underexplored. In this article, we examine the implications of varying the 6s 2 cations situated in interlayer sites between condensed [V 4 O 10 ] n double layers. Systematic modulations of lattice distortions, electronic structure, and magnetic ordering are observed with increasing strength of stereochemical activity from group 12 to group 14 cations. We compare and contrast p-block-layered M x V 2 O 5 (M = Hg, Tl, and Pb) compounds and map the significance of local off-centering arising from the stereochemical activity of lone-pair cations to the emergence of filled antibonding lone-pair 6s 2 –O 2p-hybridized mid-gap states mediated by second-order Jahn–Teller distortions. Crystallographic studies of cation coordination environments and the resulting modulation of V–V interactions have been used in conjunction with variable-energy hard X-ray photoelectron spectroscopy measurements, first-principles electronic structure calculations, and crystal orbital Hamilton population analyses to decipher the origins of stereochemical activity. Magnetic susceptibility measurements reveal antiferromagnetic signatures for all the three compounds. However, the differences in V–V interactions significantly affect the energy balance of the superexchange interactions, resulting in an ordering temperature of 160 and 260 K for Hg 0.5 V 2 O 5 and δ-Tl 0.5 V 2 O 5 , respectively, as compared to 7 K for δ-Pb 0.5 V 2 O 5 . In δ-Pb 0.5 V 2 O 5 , the strong stereochemical activity of electron lone pairs and the resulting electrostatic repulsions enforce superlattice ordering, which strongly modifies the electronic localization patterns along the [V 4 O 10 ] slabs, resulting in disrupted magnetic ordering and an anomalously low ordering temperature. The results demonstrate a versatile strategy for toggling the stereochemical activity of electron lone pairs to modify the electronic structure near the Fermi level and to mediate superexchange interactions.

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

Design and Synthesis of Annulated Benzothiadiazoles via Dithiolate Formation for Ambipolar Organic Semiconductors

Substituted 2,1,3-benzothiadiazole ( BTD ) is a widely used electron acceptor unit for functional organic semiconductors. Difluorination or annulation on the 5,6-position of the benzene ring is among the most adapted chemical modifications to tune the electronic properties, though each sees its own limitations in regulating the frontier orbital levels. Herein, a hitherto unreported 5,6-annulated BTD acceptor, denoted as ssBTD , is designed and synthesized by incorporating an electron-withdrawing 2-(1,3-dithiol-2-ylidene)malononitrile moiety via aromatic nucleophilic substitution of the 5,6-difluoroBTD ( ffBTD ) precursor. Unlike the other reported BTD annulation strategies, this modification leads to the simultaneous decrease in both frontier orbital energies, a welcoming feature for photovoltaic applications. Incorporation of ssBTD into conjugated polymers results in materials boasting broad light absorption, dramatic solvatochromic and thermochromic responses (>100 nm shift and a band gap difference of ~0.28 eV), and improved crystallinity in the solid state. Such physical properties are in accordance with the combined electron-withdrawing effect and significantly increased polarity associated with the ssBTD unit, as revealed by detailed theoretical studies. Furthermore, the thiolated ssBTD imbues the polymer with ambipolar charge transport property, in contrast to the ffBTD -based polymer, which transports holes only. While the low mobilities (10 -4 to 10 -5 cm 2 V -1 s -1 ) could be further optimized, detailed studies validate that the thioannulated BTD is a versatile electron-accepting unit for the design of functional stimuli-responsive optoelectronic materials.

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

Reversible multicolor chromism in layered formamidinium metal halide perovskites

Abstract Metal halide perovskites feature crystalline-like electronic band structures and liquid-like physical properties. The crystal–liquid duality enables optoelectronic devices with unprecedented performance and a unique opportunity to chemically manipulate the structure with low energy input. In this work, we leverage the low formation energy of metal halide perovskites to demonstrate multicolor reversible chromism. We synthesized layered Ruddlesden-Popper FA n+1 Pb n X 3n+1 (FA = formamidinium, X = I, Br; n = number of layers = 1, 2, 3 … ∞) and reversibly tune the dimensionality ( n ) by modulating the strength and number of H-bonds in the system. H-bonding was controlled by exposure to solvent vapor (solvatochromism) or temperature change (thermochromism), which shuttles FAX salt pairs between the FA n+1 Pb n X 3n+1 domains and adjacent FAX “reservoir” domains. Unlike traditional chromic materials that only offer a single-color transition, FA n+1 Pb n X 3n+1 films reversibly switch between multiple colors including yellow, orange, red, brown, and white/colorless. Each colored phase exhibits distinct optoelectronic properties characteristic of 2D superlattice materials with tunable quantum well thickness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Real-time process monitoring and automated control for direct ink write 3D printing of frontally polymerizing thermosets

Additive manufacturing (AM) enables the fabrication of complex geometries, yet its application to thermosets remains limited by post-processing requirements. Frontal ring-opening metathesis polymerization (FROMP) offers a promising alternative, enabling energy-efficient, in situ curing of freestanding thermoset structures. This study presents a real-time process monitoring and automated control system for direct ink writing (DIW) of FROMP thermosets. By integrating thermochromic leuco dyes and computer vision, we enable real-time polymerization front tracking, allowing autonomous printing parameter adjustments for consistent geometries across resin formulations. The system’s accuracy was validated against manual tracking, demonstrating precise front velocity detection. Its adaptability was confirmed by printing freestanding mechanical springs with different resins, achieving consistent geometries and mechanical properties despite front velocity variations. These findings highlight the potential of automated DIW control for scalable, repeatable, and material-agnostic 3D printing of thermosets.

Mejia, Edgar Brian [Sandia National Laboratories (↗
DOE OSTI2021

Photothermal behaviour of titanium nitride nanoparticles evaluated by transient X-ray diffraction

The photothermal properties of metal nitrides have recently received significant attention owing to diverse applications in solar energy conversion, photothermal therapies, photoreactions, and thermochromic windows. Here, the photothermal response of titanium nitride nanoparticles is examined using transient X-ray diffraction, in which optical excitation is synchronized with X-ray pulses to characterize dynamic changes in the TiN lattice. Photoinduced diffraction data is quantitatively analyzed to determine increases in the TiN lattice spacing, which are furthermore calibrated against static, temperature-dependent diffraction patterns of the same samples. Measurements of 20 nm and 50 nm diameter TiN nanoparticles reveal transient lattice heating from room temperature up to similar to 175 degrees C for the highest pump fluences investigated here. Increasing excitation intensity drives sublinear increases in lattice temperature, due to increased heat capacity at the higher effective temperatures achieved at higher powers. Temporal dynamics show that higher excitation intensity drives not only higher lattice temperatures, but also unexpectedly slower cooling of the TiN nanoparticles, which is attributed to heating of the solvent proximal to the nanoparticle surface.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Optical Forces on an Oscillating Dipole Near VO2 Phase Transition

We investigate optical forces on oscillating dipoles close to a phase change vanadium dioxide (VO2) film, which exhibits a metal-insulator transition around 340 K and low thermal hysteresis. This configuration emulates the interaction between an illuminated nanosphere and an interface and we employ a classical description to capture its important aspects. We consider both electric and magnetic dipoles for two different configurations, namely with the dipole moments parallel and perpendicular to the VO2 film. By using Bruggeman theory to describe the effective optical response of the material, we show that the thermal hysteresis present in the VO2 transition clearly shows up in the behavior of optical forces. In the near-field regime, the force on both dipoles can change from attractive to repulsive just by heating (or cooling) the film for a selected frequency range. We also verified that the optical forces are comparable to the Casimir-Polder force in a similar system, revealing the possibility of modulating or even changing the sign of the resultant force on an illuminated nano-object due to the presence of a thermochromic material. We hope that this work contributes to set the grounds for alternative approaches to control light-matter interactions using phase-change materials.

36 MATERIALS SCIENCE↗
NASA NTRS1966

Sniffer used as portable hydrogen leak detector

Sniffer type portable monitor detects hydrogen in air, oxygen, nitrogen, or helium. It indicates the presence of hydrogen in contact with activated palladium black by a change in color of a thermochromic paint, and indicates the quantity of hydrogen by a sensor probe and continuous readout.

Dayan, V. H.↗
NASA NTRS1987

High-resolution heat-transfer-coefficient maps applicable to compound-curve surfaces using liquid crystals in a transient wind tunnel

Tests were performed in a transient heat transfer tunnel in which the model under test was preheated prior to allowing room temperature air to be suddenly drawn over the model. The resulting movement of isothermal contours on the model is revealed using a surface coating of thermochromic liquid crystals that display distinctive colors at particular temperatures. A video record is obtained of a temperature and time data pair for all points on the model during a single test. Experiments on a duct model are reported in which the model was preheated using a hot air stream. A manner in which initial model temperature nonuniformities could be taken into account was investigated. The duct model was also tested with a steady-state measurement technique and results were compared with the transient measurements, but recognizing that differences existed between the upstream thermal boundary conditions. The steady-state and transient measurements were shown to be consistent with predicted values. The main advantage of this transient heat transfer technique using liquid crystals is that since the test model need not be actively heated, high-resolution measurements on surfaces with complex shapes may be obtained.

Jones, T. V.↗