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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

In-situ Investigations on Gold Nanoparticles Stabilization Mechanisms in Biological Environments Containing HSA

Nanoparticles (NPs) developments advance innovative biomedical applications. However, complex interactions and the low colloidal stability of NPs in biological media restrict their widespread utilization. The influence of NPs properties on the colloidal stability for gold NPs with 5 and 40 nm in diameter with two surface modifications, methoxy-polyethylene glycol-sulfhydryl (PEG) and citrate, in NaCl and human serum albumin (HSA) protein solution, is investigated. This study is based on small-angle X-ray scattering (SAXS) methods allowing the in-situ monitoring of interactions in physiological conditions. The PEG coating provides high colloidal stability for NPs of both sizes. For 5 nm NPs in NaCl solution, a stable 3D self-assembled body-centered cubic (BCC) arrangement is detected with an interparticle distance of 20.7 ± 0.1 nm. In protein solution, this distance increases to 21.9 ± 0.1 nm by protein penetration inside the ordered structure. For citrate-capped NPs, a different mechanism is observed. The protein particles attach to the NPs surfaces, and an appropriate concentration of proteins results in a stable suspension. Cryogenic transmission electron microscopy (Cryo-TEM), UV–visible spectroscopy, and dynamic light scattering (DLS) support the SAXS results. The findings will pave the way to design and synthesize NPs with controlled behaviors in biomedical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SU-F-P-11: Long Term Dosimetric Stability of 6 TomoTherapy Systems

Purpose: The dosimetric stability of six TomoTherapy units was analyzed to investigate changes in performance over time and with system upgrades. Methods: Energy and output were tracked using monitor chamber signal, onboard MVCT detector signal and external ion chamber measurements. The systems (and monitoring periods) include 3 Hi-Art (67, 61 and 65 mos.), 2 HDA (29 and 25 mos.) and one research unit (7 mo.). Dose Control Stability system (DCS) was installed on 4 systems. Output stability is reported as deviation from reference monitor chamber signal for all systems, and from an external chamber for 4 systems. Energy stability was monitored using the relative (center versus off-axis) MVCT detector signal and/or the ratio of chamber measurements at 2 depths. The results from the clinical systems were used to benchmark the stability of the research unit, which has the same linear accelerator but runs at a higher dose rate. Results: The output based on monitor chamber data of all six systems is very stable. Non- DCS had a standard deviation of 1.7% and 1.8%. As expected, DCS systems had improved standard deviation: 0.003–0.05%. The energy was also very stable for all units. The standard deviation in exit detector flatness was 0.02–0.3%. Ion chamber output and 20/10 cm ratios supported these results. The stability for the research system, as monitored with a variety of metrics, is on par with the existing systems. Conclusion: The output and energy of six TomoTherapy units over a total of almost 10 years is quite stable. For each system, the results are consistent between the different measurement tools and techniques, proving not only the dosimetric stability, but that these quality parameters can be confirmed with various metrics. A research unit operating at a higher dose rate performed as well as the clinical treatment units. University of Wisconsin and Accuray Inc. (vendor of TomoTherapy systems) have a research agreement which supplies funds for research to the University. This project was partially supporting with these funds.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Designing carbon wetting layers with inorganic salts as additives for enhanced adhesion and molten sodium wettability in electrochemical application

ß” alumina solid-state electrolyte (BASE) is considered one of the most promising materials for sodium batteries due to its high ionic conductivity and exceptional stability with molten sodium. However, at lower operating temperatures, the poor physical contact at the liquid-solid interface between molten sodium and BASE results in high interfacial resistance. In this study, we explore the optimization of carbon wetting layers with various salt additives to enhance adhesion and improve molten sodium wettability. Using a spray-coating method, carbon layers incorporating sodium hexametaphosphate (Na6(PO3)6, SHMP) as an additive demonstrate superior adhesion, mechanical stability, and enhanced wettability with molten sodium. Scanning Electron Microscopy (SEM) analysis reveals that SHMP preserves the porous carbon network required for efficient sodium transport while minimizing structural defects such as cracks and voids. Electrochemical testing using Na symmetric cells confirms that SHMP-modified layers significantly reduce interfacial resistance and overpotential, outperforming No salts counterparts. These findings highlight that the strategic incorporation of suitable additives, such as SHMP, in the design of microscale carbon layers could significantly enhance the performance of molten sodium batteries at lower operating temperatures.

Han, Henry H.↗
DOE OSTI2014

Structural stability and electronic properties of low-index surfaces of SnS

Thin film photovoltaic cells are increasingly important for cost-effective solar energy harvesting. Layered SnS is a promising absorber material due to its high optical absorption in the visible and good doping characteristics. We use first-principles calculations based on density functional theory to study structures of low-index surfaces of SnS using stoichiometric and oxygen-containing structural models, in order to elucidate their possible effect on the efficiency of the photovoltaic device. We find that the surface energy is minimized for the surface with orientation parallel to the layer stacking direction. Compared to stoichiometric surfaces, the oxygen-containing surfaces exhibit fewer electronic states near the band gap. This reduction of near-gap surface states by oxygen should reduce recombination losses at grain boundaries and interfaces of the SnS absorber, and should be beneficial to the efficiency of the solar cell.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Photo-stability and time-resolved photoluminescence study of colloidal CdSe/ZnS quantum dots passivated in Al{sub 2}O{sub 3} using atomic layer deposition

We report photo-stability enhancement of colloidal CdSe/ZnS quantum dots (QDs) passivated in Al{sub 2}O{sub 3} thin film using the atomic layer deposition (ALD) technique. 62% of the original peak photoluminescence (PL) intensity remained after ALD. The photo-oxidation and photo-induced fluorescence enhancement effects of both the unpassivated and passivated QDs were studied under various conditions, including different excitation sources, power densities, and environment. The unpassivated QDs showed rapid PL degradation under high excitation due to strong photo-oxidation in air while the PL intensity of Al{sub 2}O{sub 3} passivated QDs was found to remain stable. Furthermore, recombination dynamics of the unpassivated and passivated QDs were investigated by time-resolved measurements. The average lifetime of the unpassivated QDs decreases with laser irradiation time due to photo-oxidation. Photo-oxidation creates surface defects which reduces the QD emission intensity and enhances the non-radiative recombination rate. From the comparison of PL decay profiles of the unpassivated and passivated QDs, photo-oxidation-induced surface defects unexpectedly also reduce the radiative recombination rate. The ALD passivation of Al{sub 2}O{sub 3} protects QDs from photo-oxidation and therefore avoids the reduction of radiative recombination rate. Our experimental results demonstrated that passivation of colloidal QDs by ALD is a promising method to well encapsulate QDs to prevent gas permeation and to enhance photo-stability, including the PL intensity and carrier lifetime in air. This is essential for the applications of colloidal QDs in light-emitting devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Canonical Transformation of Potential Model Hamiltonian Mechanics to Geometrical Form I

Using the methods of symplectic geometry, we establish the existence of a canonical transformation from potential model Hamiltonians of standard form in a Euclidean space to an equivalent geometrical form on a manifold, where the corresponding motions are along geodesic curves. The advantage of this representation is that it admits the computation of geodesic deviation as a test for local stability, shown in recent previous studies to be a very effective criterion for the stability of the orbits generated by the potential model Hamiltonian. We describe here an algorithm for finding the generating function for the canonical transformation and describe some of the properties of this mapping under local diffeomorphisms. We give a convergence proof for this algorithm for the one-dimensional case, and provide a precise geometric formulation of geodesic deviation which relates the stability of the motion in the geometric form to that of the Hamiltonian standard form. We apply our methods to a simple one-dimensional harmonic oscillator and conclude with a discussion of the relation of bounded domains in the two representations for which Morse theory would be applicable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Numerical approximations for the molecular beam epitaxial growth model based on the invariant energy quadratization method

The Molecular Beam Epitaxial model is derived from the variation of a free energy, that consists of either a fourth order Ginzburg–Landau double well potential or a nonlinear logarithmic potential in terms of the gradient of a height function. One challenge in solving the MBE model numerically is how to develop proper temporal discretization for the nonlinear terms in order to preserve energy stability at the time-discrete level. In this paper, we resolve this issue by developing a first and second order time-stepping scheme based on the “Invariant Energy Quadratization” (IEQ) method. The novelty is that all nonlinear terms are treated semi-explicitly, and the resulted semi-discrete equations form a linear system at each time step. Moreover, the linear operator is symmetric positive definite and thus can be solved efficiently. We then prove that all proposed schemes are unconditionally energy stable. The semi-discrete schemes are further discretized in space using finite difference methods and implemented on GPUs for high-performance computing. Various 2D and 3D numerical examples are presented to demonstrate stability and accuracy of the proposed schemes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Quasi‐Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis, and Application

Abstract Transition metal dichalcogenide (TMDCs) alloys could have a wide range of physical and chemical properties, ranging from charge density waves to superconductivity and electrochemical activities. While many exciting behaviors of unary TMDCs have been demonstrated, the vast compositional space of TMDC alloys has remained largely unexplored due to the lack of understanding regarding their stability when accommodating different cations or chalcogens in a single‐phase. Here, a theory‐guided synthesis approach is reported to achieve unexplored quasi‐binary TMDC alloys through computationally predicted stability maps. Equilibrium temperature–composition phase diagrams using first‐principles calculations are generated to identify the stability of 25 quasi‐binary TMDC alloys, including some involving non‐isovalent cations and are verified experimentally through the synthesis of a subset of 12 predicted alloys using a scalable chemical vapor transport method. It is demonstrated that the synthesized alloys can be exfoliated into 2D structures, and some of them exhibit: i) outstanding thermal stability tested up to 1230 K, ii) exceptionally high electrochemical activity for the CO 2 reduction reaction in a kinetically limited regime with near zero overpotential for CO formation, iii) excellent energy efficiency in a high rate Li–air battery, and iv) high break‐down current density for interconnect applications. This framework can be extended to accelerate the discovery of other TMDC alloys for various applications.

Hemmat, Zahra↗
DOE OSTI2014

Highly efficient photocatalysis of p-type Cu{sub 2}ZnSnS{sub 4} under visible-light illumination

Highlights: • Kesterite CZTS nanocrystal powder was synthesized by one-pot method. • First successful use CZTS nanocrystal powder as photocatalyst. • CZTS shows an efficient photocatalysis under visible light irradiation. • CZTS photocatalyst having excellent stability. - Abstract: Cu{sub 2}ZnSnS{sub 4}, as a very promising p-type semiconductor material, has been extensively used in the study of solar cells owing to its suitable band gap (1.1–1.5 eV), large absorption coefficient of 10{sup 4} cm{sup −1} in the visible spectrum, good photo stability, nontoxicity and relative abundance of the component elements. In this paper, we have successfully synthesized p-type kesterite Cu{sub 2}ZnSnS{sub 4} nanocrystal powder by facile one-pot method, and made our first successful attempt to use Cu{sub 2}ZnSnS{sub 4} nanocrystal powder as a photocatalyst to degradation methyl orange under visible-light irradiation. The exciting results show that in the visible light region, Cu{sub 2}ZnSnS{sub 4} nanocrystal powder possesses an excellent photocatalytic performance of K = 0.0317 min{sup −1}, nearly about 6 times of well known commercial P25 titania powder performance under the same conditions, which suggests that the p-type kesterite Cu{sub 2}ZnSnS{sub 4} nanocrystal would be a promising candidate of photocatalyst.

36 MATERIALS SCIENCE↗
DOE OSTI2020

System-Level Thermal Management and Reliability of Automotive Electronics: Goals and Opportunities Using Phase-Change Materials

Abstract Electronic packaging for automotive applications are at particular risk of thermomechanical failure due to the naturally harsh conditions it is exposed to. With the rise of electric and hybrid electric vehicles (EVs and HEVs), combined with a desire to miniaturize, the challenge of removing enough heat from electronic devices in automotive vehicles is evolving. This paper closely examines the new challenges in thermal management in various driving environments and aims to classify each existing cooling method in terms of performance. Particular focus is placed upon emerging solutions regarded to hold great potential, such as phase-change materials (PCMs). PCMs have been regarded for some time as a means of transferring heat quickly away from the region with the electronic components and are widely regarded as a possible means of carrying out cooling in large scale from small areas, because of their high latent heat of fusion, high specific heat, temperature stability, and small volume change during phase change, etc. They have already been utilized as a method of passive cooling in electronics in various ways, but their adoption in automotive power electronics, such as in traction inverters, has yet to be fulfilled. A brief discussion is made on some of the potential areas of application and challenges relating to more widespread adoption of PCMs, with reference to a case study using computational model of a commercially available power module used in automotive applications.

Engineering↗
DOE OSTI2024

N-type molecular doping of a semicrystalline conjugated polymer through cation exchange

Control of electrical doping is indispensable in any semiconductor device, and both efficient hole and electron doping are required for many devices. In organic semiconductors, however, electron doping has been essentially more problematic compared to hole doping because in general organic semiconductors have low electron affinities and require dopants with low ionization potentials that are often air-sensitive. Here, we adapt an efficient molecular doping method, so-called ion-exchange doping, to dope electrons in a polymeric semiconductor. We initially reduce the polymeric semiconductor using one electron transfer from molecular dopants, and then the ionized dopants in the resulting air-unstable films are replaced with secondary ions via cation exchange. Improved ambient stability and crystallinity of the doped polymeric semiconductors are achieved when a specific bulky molecular cation was chosen as the secondary ion, compared to conventional methods. The presented strategy can overcome the trade-off relationship between reducing capability and ambient stability in molecular dopants, and a wider selection of dopant ions will help to realize ambient-stable electron conductors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Deep-learning methods for contrast enhancement and artifact reduction in cryo-electron tomography: a systematic analysis of the state of the art and proposed improvements

Cryo-electron tomography (cryo-ET) has emerged as the preferred technique for visualizing the organization of macromolecular complexes in situ and resolving their structures at subnanometre resolution [Tegunov et al. (2021)View full citation, Nat. Methods, 18, 186–193]. Despite improvements in data quality as a result of advances in detector technology, microscope stability and stage precision, the analysis and interpretation of tomograms remains challenging due to a low signal-to-noise ratio and reconstruction artifacts stemming from experimental constraints in specimen tilt during data collection resulting in a missing wedge in the Fourier space. Recently, self-supervised deep-learning methods have been proposed for contrast enhancement and reduction of resolution anisotropy in reconstructed tomograms. Here, we evaluate several state-of-the-art deep-learning methods which aim to improve the interpretability of cryo-ET reconstructions, with a focus on their performance on downstream tasks of template matching, sub­tomogram averaging and segmentation. We propose new training architectures and a loss function based on Fourier shell correlation that show improved performance over the standard U-Net with L1/L2 losses. We demonstrate our analysis on four diverse experimental datasets: purified 80S ribosomes, in situ Chlamydomonas reinhardtii, immature HIV-1 virus-like particles and INS-1E cells.

contrast enhancement↗
DOE OSTI2014

Method for controlling energy density for reliable pulsed laser deposition of thin films

We have established a methodology to stabilize the laser energy density on a target surface in pulsed laser deposition of thin films. To control the focused laser spot on a target, we have imaged a defined aperture in the beamline (so called image-focus) instead of focusing the beam on a target based on a simple “lens-focus.” To control the laser energy density on a target, we have introduced a continuously variable attenuator between the output of the laser and the imaged aperture to manipulate the energy to a desired level by running the laser in a “constant voltage” mode to eliminate changes in the lasers’ beam dimensions. This methodology leads to much better controllability/reproducibility for reliable pulsed laser deposition of high performance electronic thin films.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

A magnetically shielded room with ultra low residual field and gradient

A versatile and portable magnetically shielded room with a field of (700 ± 200) pT within a central volume of 1 m × 1 m × 1 m and a field gradient less than 300 pT/m, achieved without any external field stabilization or compensation, is described. This performance represents more than a hundredfold improvement of the state of the art for a two-layer magnetic shield and provides an environment suitable for a next generation of precision experiments in fundamental physics at low energies; in particular, searches for electric dipole moments of fundamental systems and tests of Lorentz-invariance based on spin-precession experiments. Studies of the residual fields and their sources enable improved design of future ultra-low gradient environments and experimental apparatus. This has implications for developments of magnetometry beyond the femto-Tesla scale in, for example, biomagnetism, geosciences, and security applications and in general low-field nuclear magnetic resonance (NMR) measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

First-principles study and experimental characterization of metal incorporation in germanium telluride

Germanium telluride is a well-known phase change material (PCM) used in non-volatile memory cells and radio frequency switches. Controlling the properties of GeTe for improved PCM device performance has sometimes been achieved by doping and/or alloying with metals, often at concentrations greater than 10 at. % and using non-equilibrium methods. Here, since switching PCMs between the low-resistance crystalline and high-resistance amorphous states requires a heating cycle, the stability of metal-incorporated GeTe (Ge 0.5–x M x Te 0.5 ) films is also critical to practical implementation of these materials in electronic and optoelectronic devices. In this work, we use both density-functional theory and experimental characterization methods to probe the solubility and critical properties of Ge 0.5–x M x Te 0.5 films. Using first-principles calculations, we determine the enthalpy of formation for GeTe with 2.08, 4.17, and 6.25 at. % of Cu, Fe, Mn, Mo, and Ti and show trends between the stability of the Ge 0.5–x M x Te 0.5 systems and the atomic position, composition, and distribution of the metal atoms in the GeTe matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Solid phase stability of molybdenum under compression: Sound velocity measurements and first-principles calculations

The high-pressure solid phase stability of molybdenum (Mo) has been the center of a long-standing controversy on its high-pressure melting. In this work, experimental and theoretical researches have been conducted to check its solid phase stability under compression. First, we performed sound velocity measurements from 38 to 160 GPa using the two-stage light gas gun and explosive loading in backward- and forward-impact geometries, along with the high-precision velocity interferometry. From the sound velocities, we found no solid-solid phase transition in Mo before shock melting, which does not support the previous solid-solid phase transition conclusion inferred from the sharp drops of the longitudinal sound velocity [Hixson et al., Phys. Rev. Lett. 62, 637 (1989)]. Then, we searched its structures globally using the multi-algorithm collaborative crystal structure prediction technique combined with the density functional theory. By comparing the enthalpies of body centered cubic structure with those of the metastable structures, we found that bcc is the most stable structure in the range of 0–300 GPa. The present theoretical results together with previous ones greatly support our experimental conclusions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Controlled Dy-doping to nickel-rich cathode materials in high temperature aerosol synthesis

Layered nickel-rich materials are promising next-generation cathode materials for lithium ion batteries due to their high capacity and low cost. However, the poor thermal stability and longtime cycling performance hinders the commercial applications of high nickel materials. Doping with heteroatoms has been an effective approach for improving electrochemical performance of cathode materials. Controlling doping concentration and geometrical distribution is desired for optimal electrochemical performance, but it is challenging in traditional co-precipitation methods. In this work, controlled dysprosium (Dy) doping to NCM811 was studied in an aerosol synthesis method by controlling the precursor concentrations and heating parameters. The obtained materials were characterized by SEM, XRD, and XPS, and their electrochemical properties and thermal stability were evaluated. By controlling the doping concentration (1.5%), Dy-doped NCM811 was improved simultaneously in long-term cycling and high-rate performance. Here, the thermal-chemical stability of the Dy-doped cathode materials was examined in a microflow reactor with a mass spectrometer. The results showed that Dy-doping shifted the O 2 onset temperature to a higher temperature and reduced O 2 release by 80%, thus dramatically increasing the thermal-chemical stability and improving the fire safety of cathode materials. Since high temperature aerosol synthesis is a low-cost and scalable method, the findings in this work have broad implications for commercial synthesis of novel materials with controlled doping modification to achieve high electrochemical performance and safety in lithium ion batteries.

25 ENERGY STORAGE↗