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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 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

MCL1 inhibition enhances the efficacy of docetaxel against airway-derived squamous cell carcinoma cells

Highlights: • Authentic squamous cell carcinoma (SqCC) cell lines of the lung are sparse. • HARA lung SqCC cells depend highly on MCL1 for survival in vitro and in vivo. • MCL1-silenced HARA cells decline in number upon docetaxel (DTX) exposure. • High MCL1 mRNA expression is linked with shorter survival in lung SqCC patients. • MCL1 depletion + DTX is highly effective against Detroit 562 pharyngeal SqCC cells. MCL1 is an anti-apoptotic BCL2 family member that is often overexpressed in various malignant tumors. However, few reports have described the role of MCL1 in squamous cell carcinoma (SqCC) derived from airways including the lung. In this study, we examined whether MCL1 could be a novel druggable target for airway-derived SqCC, for which effective molecular targeted drugs are unavailable. We searched the Kaplan–Meier Plotter database and found that high MCL1 mRNA expression was significantly associated with shorter survival in patients with lower airway (lung) or upper airway (head and neck) derived SqCC. We also explored the Expression Atlas database and learned that authentic lung SqCC cell lines expressing both TP63 and KRT5 mRNA were extremely sparse among the publicly available “lung SqCC cell lines”, with an exception being HARA cells. HARA cells were highly dependent on MCL1 for survival, and MCL1-depleted cells were not able to grow, and even declined in number, upon docetaxel (DTX) exposure in vitro and in vivo. Similar in vitro experimental findings, including those in a 3D culture model, were also obtained using Detroit 562 pharyngeal SqCC cells. These findings suggested that combined treatment with MCL1 silencing plus DTX appears highly effective against airway-derived SqCC.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Advancing Chemical Separations: Unraveling the Structure and Dynamics of Phase Splitting in Liquid–Liquid Extraction

Liquid-liquid extraction (LLE), the go-to process for a variety of chemical separations, is limited by spontaneous organic phase splitting upon sufficient solute loading, called third phase formation. In this study we explore the applicability of critical phenomena theory to gain insight into this deleterious phase behavior with the goal of improving separations efficiency and minimizing waste. Here, a series of samples representative of rare earth purification were constructed to include each of one light and one heavy lanthanide (cerium and lutetium) paired with one of two common malonamide extractants (DMDOHEMA and DMDBTDMA). The resulting postextraction organic phases are chemically complex and often form rich hierarchical structures whose statics and dynamics near the critical point were probed herein with small-angle X-ray scattering and high-speed X-ray photon correlation spectroscopy. Despite their different extraction behaviors, all samples show remarkably similar critical behavior with exponents well described by classical critical point theory consistent with the 3D Ising model, where the critical behavior is characterized by fluctuations with a single diverging length scale. This unexpected result indicates a significant reduction in relevant chemical parameters at the critical point, indicating that the underlying behavior of phase transitions in LLE rely on far fewer variables than are generally assumed. The obtained scalar order parameter is attributed to the extractant fraction of the extractant/diluent mixture, revealing that other solution components and their respective concentrations simply shift the critical temperature but do not affect the nature of the critical fluctuations. These findings point to an opportunity to drastically simplify studies of liquid-liquid phase separation and phase diagram development in general while providing insights into LLE process improvement.

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

Intracellular Biomacromolecule Delivery by Stimuli-Responsive Protein Vesicles Loaded by Hydrophobic Ion Pairing

Proteins can perform ideal therapeutic functions. However, their large size and significant surface hydrophilicity and charge prohibit them from reaching intracellular targets. These chemical features also render them poorly encapsulated by nanoparticles used for intracellular delivery. In this work, a novel combination of protein vesicles and hydrophobic ion pairing (HIP) was used to load protein cargo and achieve cytosolic delivery to overcome the limitations of previous protein vesicle properties. Protein vesicles are thermally self-assembling nanoparticles made from elastin-like polypeptide (ELP) fused to an arginine-rich leucine zipper and a globular protein fused to a glutamate-rich leucine zipper. To impart stimuli-responsive disassembly, physiological stability, and small size, the ELP sequence was modified to include histidine and tyrosine residues. HIP was used to load and release protein cargo requiring endosomal escape for cytosolic function. HIP vesicles enabled delivery of cytochrome c, a cytosolically active protein, and a significant reduction in viability in both a traditional two-dimensional (2D) human cancer cell line culture and a biomimetic three-dimensional (3D) organoid model of acute myeloid leukemia. By examining the uptake of positively and negatively charged fluorescent protein cargos loaded by HIP, this work revealed the necessity of HIP for cytosolic cargo delivery and how HIP loading influences protein vesicle self-assembly and disassembly using microscopy, small-angle X-ray scattering, and nanoparticle tracking analysis. HIP protein vesicles have the potential to broaden the use of intracellular proteins as therapeutics for various diseases and extend protein vesicles to deliver other biomacromolecules, as the strategy developed here resulted in the first cytosolic protein cargo delivery using protein vesicles.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Easy axis anisotropy creating high contrast magnetic zones on magnetic tunnel junctions based molecular spintronics devices (MTJMSD)

Abstract Magnetic tunnel junction-based molecular spintronics device (MTJMSD) may enable novel magnetic metamaterials by chemically bonding magnetic molecules and ferromagnets (FM) with a vast range of magnetic anisotropy. MTJMSD have experimentally shown intriguing microscopic phenomenon such as the development of highly contrasting magnetic phases on a ferromagnetic electrode at room temperature. This paper focuses on Monte Carlo Simulations (MCS) on MTJMSD to understand the potential mechanism and explore fundamental knowledge about the impact of magnetic anisotropy. The selection of MCS is based on our prior study showing the potential of MCS in explaining experimental results (Tyagi et al. in Nanotechnology 26:305602, 2015). In this paper, MCS is carried out on the 3D Heisenberg model of cross-junction-shaped MTJMSDs. Our research represents the experimentally studied cross-junction-shaped MTJMSD where paramagnetic molecules are covalently bonded between two FM electrodes along the exposed side edges of the magnetic tunnel junction (MTJ). We have studied atomistic MTJMSDs properties by simulating a wide range of easy-axis anisotropy for the case of experimentally observed predominant molecule-induced strong antiferromagnetic coupling. Our study focused on understanding the effect of anisotropy of the FM electrodes on the overall MTJMSDs at various temperatures. This study shows that the multiple domains of opposite spins start to appear on an FM electrode as the easy-axis anisotropy increases. Interestingly, MCS results resembled the experimentally observed highly contrasted magnetic zones on the ferromagnetic electrodes of MTJMSD. The magnetic phases with starkly different spins were observed around the molecular junction on the FM electrode with high anisotropy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Rashba exciton in a 2D perovskite quantum dot

The Rashba effect has been proposed to give rise to a bright exciton ground state in halide perovskite nanocrystals (NCs), resulting in very fast radiative recombination at room temperature and extremely fast radiative recombination at low temperature. In this paper we find the dispersion of the “Rashba exciton”, i.e., the exciton whose bulk dispersion reflects large spin–orbit Rashba terms in the conduction and valence bands and thus has minima at non-zero quasi-momenta. Placing Rashba excitonsin quasi-2D cylindrical quantum dots, we calculate size-dependent levels of confined excitons and their oscillator transition strengths. Here, we consider the implications of this model for two-dimensional hybrid organic–inorganic perovskites, discuss generalizations of this model to 3D NCs, and establish criteria under which a bright ground exciton state could be realized.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Critical fluctuations in liquid–liquid extraction organic phases controlled by extractant and diluent molecular structure

Extractant aggregation in liquid–liquid extraction organic phases impacts extraction energetics and is related to the deleterious efficiency-limiting liquid–liquid phase transition known as third phase formation. Using small angle X-ray scattering, we find that structural heterogeneities across a wide range of compositions in binary mixtures of malonamide extractants and alkane diluents are well described by Ornstein–Zernike scattering. This suggests that structure in these simplified organic phases originates from the critical point associated with the liquid–liquid phase transition. To confirm this, we measure the temperature dependence of the organic phase structure, finding critical exponents consistent with the 3D Ising model. Molecular dynamics simulations were also consistent with this mechanism for extractant aggregation. Due to the absence of water or any other polar solutes required to form reverse-micellar-like nanostructures, these fluctuations are inherent to the binary extractant/diluent mixture. Further, we also show how the molecular structure of the extractant and diluent modulate these critical concentration fluctuations by shifting the critical temperature: critical fluctuations are suppressed by increasing extractant alkyl tail lengths or decreasing diluent alkyl chain lengths. This is consistent with how extractant and diluent molecular structure are known to impact metal and acid loading capacity in many-component LLE organic phases, suggesting phase behavior of practical systems may be effectively studied in simplified organic phases. Overall, the explicit connection between molecular structure, aggregation and phase behavior demonstrated here will enable the design of more efficient separations processes.

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

Equilibrium expectations for non-Gaussian fluctuations near a QCD critical point

With the highly anticipated results from the Beam Energy Scan II program at RHIC being recently revealed, an understanding of particle-number fluctuations and their significance as a potential signature of a possible QCD critical point is crucial. Early works that embarked on this endeavor sought to estimate the fluctuations due to the presence of a critical point assuming they stay in equilibrium. From these results came the proposal to focus efforts on higher, non-Gaussian, moments of the event-by-event distributions, in particular of the number of protons. These non-Gaussian moments are especially sensitive to critical fluctuations, as their magnitudes are proportional to high powers of the critical correlation length. As the equation of state provides key input for hydrodynamical simulations of heavy-ion collisions, we estimate equilibrium fluctuations from the BEST equation of state (EoS) that includes critical features from the 3D Ising Model. In particular, the proton factorial cumulants and their dependence on non-universal mapping parameters is investigated within the BEST EoS. Furthermore, the correlation length, as a central quantity for the assessment of fluctuations in the vicinity of a critical point, is also calculated in a consistent manner with the scaling equation of state. An understanding of the equilibrium estimates of proton factorial cumulants will be useful for further comparison to estimates of out-of-equilibrium fluctuations in order to determine the magnitude of the observable fluctuations to be expected in heavyion collision experiments, in which the time spent near a critical point is short.

Karthein, Jamie M. [Massachusetts Institute of Tec↗
DOE OSTI2019

Residual Stress and Opening-Mode Fracture Analysis of Multilayered Structures Subjected to Thermal Loading

Temperature change after formation commonly results in thermal residual stress in multilayered structures due to the different thermal and mechanical properties of each layer. In this paper, a three-dimensional (3D) elastic model is developed to study the residual stress and opening-mode fractures (OMFs) in a multilayered structure consisting of arbitrary number of layers under temperature change. The general solution of displacement field in the multilayered structure is derived by solving the elastic boundary value problem. In order to verify the proposed model, the elastic field in the advanced polymeric solar reflectors that consist of four layers is solved by applying the present model and compared with the finite-element (FE) simulation. In addition, parametric studies are conducted to investigate the effect of the thickness ratio between each layer on the accuracy of the developed model. As a result, based on the obtained elastic field, the fracture energy release rate (ERR) in the surface layer of the advanced polymeric reflector is obtained and used to study the fracture initiation, infilling, and saturation successfully.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Study of laser megajoule calorimeter's thermal behaviour for energy measurement uncertainty optimisation

For laser megajoule (LMJ) facility, an accurate procedure for laser pulse energy measurement is a crucial requirement. In this study, the influence of measurement procedure on LMJ calorimeter uncertainty is experimentally and numerically investigated. To this end, a 3D thermal model is developed and two experimental techniques are implemented. The metrological characteristics of both techniques are presented. As a first step, the model is validated by comparing numerical and experimental results. Then, the influence of a large number of parameters considered as likely uncertainty sources on calorimeter response is investigated: wavelength, pulse duration, ambient temperature, laser beam diameter Horizontal-Ellipsis . The post processing technique procedure is also examined. The paper provides some of the parameters required to allow a robust and efficient calibration procedure to be produced.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Cutting-edge issues of core-collapse supernova theory

Based on multi-dimensional neutrino-radiation hydrodynamic simulations, we report several cutting-edge issues about the long-veiled explosion mechanism of core-collapse supernovae (CCSNe). In this contribution, we pay particular attention to whether three-dimensional (3D) hydrodynamics and/or general relativity (GR) would or would not help the onset of explosions. By performing 3D simulations with spectral neutrino transport, we show that it is more difficult to obtain an explosion in 3D than in 2D. In addition, our results from the first generation of full general relativistic 3D simulations including approximate neutrino transport indicate that GR can foster the onset of neutrino-driven explosions. Based on our recent parametric studies using a light-bulb scheme, we discuss impacts of nuclear energy deposition behind the supernova shock and stellar rotation on the neutrino-driven mechanism, both of which have yet to be included in the self-consistent 3D supernova models. Finally we give an outlook with a summary of the most urgent tasks to extract the information about the explosion mechanisms from multi-messenger CCSN observables.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method

The three-dimensional reference interaction site model (3D-RISM) method was efficiently implemented in the fragment molecular orbital (FMO) method. The method is referred to as the FMO/3D-RISM method, and allows us to treat electronic structure of the whole of a macromolecule, such as a protein, as well as the solvent distribution around a solute macromolecule. The formalism of the FMO/3D-RISM method, for the computationally available form and variational expressions, are proposed in detail. A major concern leading to the implementation of the method was decreasing the computational costs involved in calculating the electrostatic potential, because the electrostatic potential is calculated on numerous grid points in three-dimensional real space in the 3D-RISM method. In this article, we propose a procedure for decreasing the computational costs involved in calculating the electrostatic potential in the FMO method framework. The strategy involved in this procedure is to evaluate the electrostatic potential and the solvated Fock matrix in different manners, depending on the distance between the solute and the solvent. The electrostatic potential is evaluated directly in the vicinity of the solute molecule by integrating the molecular orbitals of monomer fragments of the solute molecule, whereas the electrostatic potential is described as the sum of multipole interactions when an analog of the fast multipole method is used. The efficiency of our method was demonstrated by applying it to a water trimer system and three biomolecular systems. The FMO/3D-RISM calculation can be performed within a reasonable computational time, retaining the accuracy of some physical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Convective radial energy flux due to resonant magnetic perturbations and magnetic curvature at the tokamak plasma edge

With the resonant magnetic perturbations (RMPs) consolidating as an important tool to control the transport barrier relaxation, the mechanism on how they work is still a subject to be clearly understood. In this work, we investigate the equilibrium states in the presence of RMPs for a reduced MHD model using 3D electromagnetic fluid numerical code with a single harmonic RMP (single magnetic island chain) and multiple harmonics RMPs in cylindrical and toroidal geometry. Two different equilibrium states were found in the presence of the RMPs with different characteristics for each of the geometries used. For the cylindrical geometry in the presence of a single RMP, the equilibrium state is characterized by a strong convective radial thermal flux and the generation of a mean poloidal velocity shear. In contrast, for toroidal geometry, the thermal flux is dominated by the magnetic flutter. For multiple RMPs, the high amplitude of the convective flux and poloidal rotation are basically the same in cylindrical geometry, but in toroidal geometry the convective thermal flux and the poloidal rotation appear only with the islands overlapping of the linear coupling between neighbouring poloidal wavenumbers m, m – 1, and m + 1.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Effect of Zn doping on the magneto-caloric effect and critical constants of Mott insulator MnV{sub 2}O{sub 4}

X-ray absorption near edge spectra (XANES) and magnetization of Zn doped MnV{sub 2}O{sub 4} have been measured and from the magnetic measurement the critical exponents and magnetocaloric effect have been estimated. The XANES study indicates that Zn doping does not change the valence states in Mn and V. It has been shown that the obtained values of critical exponents β, γ and δ do not belong to universal class and the values are in between the 3D Heisenberg model and the mean field interaction model. The magnetization data follow the scaling equation and collapse into two branches indicating that the calculated critical exponents and critical temperature are unambiguous and intrinsic to the system. All the samples show large magneto-caloric effect. The second peak in magneto-caloric curve of Mn{sub 0.95}Zn{sub 0.05}V{sub 2}O{sub 4} is due to the strong coupling between orbital and spin degrees of freedom. But 10% Zn doping reduces the residual spins on the V-V pairs resulting the decrease of coupling between orbital and spin degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Magnetocaloric properties and critical behavior of high relative cooling power FeNiB nanoparticles

Low cost magnetocaloric nanomaterials have attracted considerable attention for energy efficient applications. We report a very high relative cooling power (RCP) in a study of the magnetocaloric effect in quenched FeNiB nanoparticles. RCP increases from 89.8 to 640 J kg{sup −1} for a field change of 1 and 5 T, respectively, these values are the largest for rare earth free iron based magnetocaloric nanomaterials. To investigate the magnetocaloric behavior around the Curie temperature (T{sub C}), the critical behavior of these quenched nanoparticles was studied. Detailed analysis of the magnetic phase transition using the modified Arrott plot, Kouvel-Fisher method, and critical isotherm plots yields critical exponents of β = 0.364, γ = 1.319, δ = 4.623, and α = −0.055, which are close to the theoretical exponents obtained from the 3D-Heisenberg model. Our results indicate that these FeNiB nanoparticles are potential candidates for magnetocaloric fluid based heat pumps and low grade waste heat recovery.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structural fluctuation of proteins induced by thermodynamic perturbation

A theory to describe structural fluctuations of protein induced by thermodynamic perturbations, pressure, temperature, and denaturant, is proposed. The theory is formulated based on the three methods in the statistical mechanics: the generalized Langevin theory, the linear response theory, and the three dimensional interaction site model (3D-RISM) theory. The theory clarifies how the change in thermodynamic conditions, or a macroscopic perturbation, induces the conformational fluctuation, which is a microscopic property. The theoretical results are applied, on the conceptual basis, to explain the experimental finding by Akasaka et al., concerning the NMR experiment which states that the conformational change induced by pressure corresponds to structural fluctuations occurring in the ambient condition. A method to evaluate the structural fluctuation induced by pressure is also suggested by means of the 3D-RISM and the site-site Kirkwood-Buff theories.

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

Critical behavior and magnetocaloric effect of Pr{sub 1−x}Ca{sub x}MnO{sub 3}

The critical behavior of Pr{sub 1−x}Ca{sub x}MnO{sub 3} samples with x = 0.25, 0.27, and 0.29 has been investigated. Detailed analyses of magnetic-field dependences of magnetization at temperatures around the paramagnetic-ferromagnetic transition, M(H, T), reveal that the samples undergo a second-order magnetic phase transition. The Arrott plot method predicts the values of critical parameters to be T{sub C} ≈ 118 K, β = 0.351 ± 0.003, γ = 1.372 ± 0.002, and δ = 4.90 ± 0.02 for x = 0.25; T{sub C} ≈ 116 K, β = 0.362 ± 0.002, γ = 1.132 ± 0.004, and δ = 4.09 ± 0.03 for x = 0.27; and T{sub C} ≈ 110 K, β = 0.521 ± 0.002, γ = 0.912 ± 0.005, and δ = 2.71 ± 0.02 for x = 0.29. The values of β = 0.351 (for x = 0.25) and β = 0.362 (for x = 0.27) are close to the value β = 0.365 expected for the 3D Heisenberg model, proving an existence of short-range ferromagnetic interactions in these samples. A slight increase in Ca-doping content (x = 0.29) leads to the shift of the β value (=0.521) towards that of the mean-field theory (with β = 0.5) characteristic of long-range ferromagnetic interactions. The samples also exhibit a magnetocaloric effect: around T{sub C} of Pr{sub 1−x}Ca{sub x}MnO{sub 3} compounds, magnetic-entropy change reaches the maximum values of about 5.0, 4.1, and 2.5 J kg{sup −1} K{sup −1} for x = 0.25, 0.27, and 0.29, respectively, under an applied-field change of 50 kOe. Magnetic-field dependences of the maximum magnetic-entropy change (ΔS{sub max}) obey a power law |ΔS{sub max}(H)| ∝ H{sup n}, where exponent values n = 0.68–0.74 are close to those obtained from the theoretical relation n = 1 + (β − 1)/(β + γ)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Operational and theoretical temperature considerations in a Penning surface plasma source

A fully detailed 3D thermal model of the ISIS Penning surface plasma source is developed in ANSYS. The proportion of discharge power applied to the anode and cathode is varied until the simulation matches the operational temperature observations. The range of possible thermal contact resistances are modelled, which gives an estimation that between 67% and 85% of the discharge power goes to the cathode. Transient models show the electrode surface temperature rise during the discharge pulse for a range of duty cycles. The implications of these measurements are discussed and a mechanism for governing cesium coverage proposed. The requirements for the design of a high current long pulse source are stated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Ferromagnetism of magnetically doped topological insulators in Cr{sub x}Bi{sub 2−x}Te{sub 3} thin films

We investigated the effect of magnetic doping on magnetic and transport properties of Bi{sub 2}Te{sub 3} thin films. Cr{sub x}Bi{sub 2−x}Te{sub 3} thin films with x = 0.03, 0.14, and 0.29 were grown epitaxially on mica substrate with low surface roughness (∼0.4 nm). It is found that Cr is an electron acceptor in Bi{sub 2}Te{sub 3} and increases the magnetization of Cr{sub x}Bi{sub 2−x}Te{sub 3}. When x = 0.14 and 0.29, ferromagnetism appears in Cr{sub x}Bi{sub 2−x}Te{sub 3} thin films, where anomalous Hall effect and weak localization of magnetoconductance were observed. The Curie temperature, coercivity, and remnant Hall resistance of thin films increase with increasing Cr concentration. The Arrott-Noakes plot demonstrates that the critical mechanism of the ferromagnetism can be described better with 3D-Heisenberg model than with mean field model. Our work may benefit for the practical applications of magnetic topological insulators in spintronics and magnetoelectric devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗