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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
NASA NTRS1978

Hormonal indices of tolerance to +Gz acceleration in female subjects

As a possible predictive test for screening Space Shuttle passengers, the secretions of the pituitary adrenal system and the adrenal medulla have been studied in conjunction with exposure to gravitational acceleration three times the normal level. The 12 female subjects in the test were divided into ambulatory and bedrest groups. Before bedrest, a high tolerance to centrifugation appeared to be linked to increases in plasma ACTH and cortisol. This relationship did not hold after bedrest. The correlation between tolerance to centrifugation and 24-hour urinary epinephrine-to-norepinephrine ratios was not significant.

Vernikos-Danellis, J.↗
DOE OSTI2024

Alkali‐Ion‐Assisted Activation of ε‐VOPO 4 as a Cathode Material for Mg‐Ion Batteries

Abstract Rechargeable multivalent‐ion batteries are attractive alternatives to Li‐ion batteries to mitigate their issues with metal resources and metal anodes. However, many challenges remain before they can be practically used due to the low solid‐state mobility of multivalent ions. In this study, a promising material identified by high‐throughput computational screening is investigated, ε‐VOPO 4 , as a Mg cathode. The experimental and computational evaluation of ε‐VOPO 4 suggests that it may provide an energy density of >200 Wh kg −1 based on the average voltage of a complete cycle, significantly more than that of well‐known Chevrel compounds. Furthermore, this study finds that Mg‐ion diffusion can be enhanced by co‐intercalation of Li or Na, pointing at interesting correlation dynamics of slow and fast ions.

25 ENERGY STORAGE↗
DOE OSTI2018

Spatially-resolved study of the Meissner effect in superconductors using NV-centers-in-diamond optical magnetometry

Non-invasive magnetic field sensing using optically-detected magnetic resonance of nitrogen-vacancy centers in diamond was used to study spatial distribution of the magnetic induction upon penetration and expulsion of weak magnetic fields in several representative superconductors. Vector magnetic fields were measured on the surface of conventional, elemental Pb and Nb, and compound LuNi 2 B 2 C and unconventional iron-based superconductors Ba 1-x K x Fe 2 As 2 (x = 0.34 optimal hole doping), Ba(Fe 1-x Co x )2As2 (x = 0.07 optimal electron doping), and stoichiometric CaKFe 4 As 4 , using variable-temperature confocal system with diffraction-limited spatial resolution. Magnetic induction profiles across the crystal edges were measured in zero-field-cooled and field-cooled conditions. While all superconductors show nearly perfect screening of magnetic fields applied after cooling to temperatures well below the superconducting transition, T c , a range of very different behaviors was observed for Meissner expulsion upon cooling in static magnetic field from above T c . Substantial conventional Meissner expulsion is found in LuNi 2 B 2 C, paramagnetic Meissner effect is found in Nb, and virtually no expulsion is observed in iron-based superconductors. In all cases, good correlation with macroscopic measurements of total magnetic moment is found.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2005

NASA GES DISC On-line Visualization and Analysis System for Gridded Remote Sensing Data

The ability to use data stored in the current NASA Earth Observing System (EOS) archives for studying regional or global phenomena is highly dependent on having a detailed understanding of the data's internal structure and physical implementation. Gaining this understanding and applying it to data reduction is a time-consuming task that must be undertaken before the core investigation can begin. This is an especially difficult challenge when science objectives require users to deal with large multi-sensor data sets that are usually of different formats, structures, and resolutions. The NASA Goddard Earth Sciences Data and Information Services Center (GES DISC) has taken a major step towards meeting this challenge by developing an infrastructure with a Web interface that allows users to perform interactive analysis online without downloading any data, the GES-DISC Interactive Online Visualization and Analysis Infrastructure or "Giovanni." Giovanni provides interactive, online, analysis tools for data users to facilitate their research. There have been several instances of this interface created to serve TRMM users, Aerosol scientists, Ocean Color and Agriculture applications users. The first generation of these tools support gridded data only. The user selects geophysical parameters, area of interest, time period; and the system generates an output on screen in a matter of seconds. The currently available output options are: Area plot averaged or accumulated over any available data period for any rectangular area; Time plot time series averaged over any rectangular area; Hovmoller plots image view of any longitude-time and latitude-time cross sections; ASCII output for all plot types; Image animation for area plot. Another analysis suite deals with parameter intercomparison: scatter plots, temporal correlation maps, GIs-compatible outputs, etc. This allow user to focus on data content (i.e. science parameters) and eliminate the need for expensive learning, development and processing tasks that are redundantly incurred by an archive's user community. The current implementation utilizes the GrADS-DODS Server (GDS), and provides subsetting and analysis services across the Internet for any GrADS-readable dataset. The subsetting capability allows users to retrieve a specified temporal and/or spatial subdomain from a large dataset, eliminating the need to download everything simply to access a small relevant portion of a dataset. The analysis capability allows users to retrieve the results of an operation applied to one or more datasets on the server. We use this approach to read pre-processed binary files and/or to read and extract the needed parts directly from HDF or HDF-EOS files. These subsets then serve as inputs into GrADS analysis scripts. It can be used in a wide variety of Earth science applications: climate and weather events study and monitoring; modeling. It can be easily configured for new applications.

Leptoukh, Gregory G.↗
DOE OSTI2024

Downfolding from ab initio to interacting model Hamiltonians: comprehensive analysis and benchmarking of the DFT+cRPA approach

Abstract Model Hamiltonians are regularly derived from first principles to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model system, here we carefully compare a standard downfolding technique with the best possible ground-truth estimates for charge-neutral excited-state energies and wave functions using state-of-the-art first-principles many-body wave function approaches. To this end, we use the vanadocene molecule and analyze all downfolding aspects, including the Hamiltonian form, target basis, double-counting correction, and Coulomb interaction screening models. We find that the choice of target-space basis functions emerges as a key factor for the quality of the downfolded results, while orbital-dependent double-counting corrections diminish the quality. Background screening of the Coulomb interaction matrix elements primarily affects crystal-field excitations. Our benchmark uncovers the relative importance of each downfolding step and offers insights into the potential accuracy of minimal downfolded model Hamiltonians.

Chemistry↗
NASA NTRS2023

Progress in Predicting Ionic Cocrystal Formation: The Case of Ammonium Nitrate

In contrast to the mature predictive frameworks applied to neutral cocrystals, ionic cocrystals, those including an ion pair, are difficult to design. Furthermore, they are generally excluded categorically from studies which correlate specific molecular properties to cocrystal formation, leaving the prospective ionic cocrystal engineer with few clear avenues to success. Herein ammonium nitrate, an energetic oxidizing salt, is targeted for cocrystallization in a potential coformer group selected based on likely interactions with the nitrate ion as revealed in the Cambridge Structural Database; six novel ionic cocrystals were discovered. Molecular descriptors previously identified as being related to neutral cocrystal formation were examined across the screening group but showed no relationship with ionic cocrystal formation. High packing coefficient is shown to be a constant among the successful coformers in the set and is utilized to directly target two more successful coformers, bypassing the need for a large screening group.

Andrew J. Bennett↗
DOE OSTI2024

Exon disruptive variants in Populus trichocarpa associated with wood properties exhibit distinct gene expression patterns

Abstract Forest trees may harbor naturally occurring exon disruptive variants (DVs) in their gene sequences, which potentially impact important ecological and economic phenotypic traits. However, the abundance and molecular regulation of these variants remain largely unexplored. Here, 24,420 DVs were identified by screening 1014Populus trichocarpafull genomes. The identified DVs were predominantly heterozygous with allelic frequencies below 5% (only 26% of DVs had frequencies greater than 5%). Using common garden‐grown trees, DVs were assessed for gene expression variation in the developing xylem, revealing that their gene expression can be significantly altered, particularly for homozygous DVs (in the range of 27%–38% of cases depending on the studied common garden). DVs were further investigated for their correlations with 13 wood quality traits, revealing that, among the 148 discovered DV associations, 15 correlated with more than one wood property and six genes had more than one DV in their coding sequences associated with wood traits. Approximately one‐third of DVs correlated with wood property variation also showed significant gene expression variation, confirming their non‐spurious impact. These findings offer potential avenues for targeted introduction of homozygous mutations using tree biotechnology, and while the exact mechanisms by which DVs may directly influence wood formation remain to be unraveled, this study lays the groundwork for further investigation.

Genetics & Heredity↗
DOE OSTI2016

FREQUENCY-DEPENDENT DISPERSION MEASURES AND IMPLICATIONS FOR PULSAR TIMING

The dispersion measure (DM), the column density of free electrons to a pulsar, is shown to be frequency dependent because of multipath scattering from small-scale electron-density fluctuations. DMs vary between propagation paths whose transverse extent varies strongly with frequency, yielding arrival times that deviate from the high-frequency scaling expected for a cold, uniform, unmagnetized plasma (1/frequency{sup 2}). Scaling laws for thin phase screens are verified with simulations; extended media are also analyzed. The rms DM difference across an octave band near 1.5 GHz is ∼ 4 × 10{sup −5} pc cm{sup −3} for pulsars at ∼1 kpc distance. The corresponding arrival-time variations are a few to hundreds of nanoseconds for DM ≲ 30 pc cm{sup −3} but increase rapidly to microseconds or more for larger DMs and wider frequency ranges. Chromatic DMs introduce correlated noise into timing residuals with a power spectrum of “low pass” form. The correlation time is roughly the geometric mean of the refraction times for the highest and lowest radio frequencies used, ranging from days to years, depending on the pulsar. We discuss implications for methodologies that use large frequency separations or wide bandwidth receivers for timing measurements. Chromatic DMs are partially mitigable by including an additional chromatic term in arrival time models. Without mitigation, an additional term in the noise model for pulsar timing is implied. In combination with measurement errors from radiometer noise, an arbitrarily large increase in total frequency range (or bandwidth) will yield diminishing benefits and may be detrimental to overall timing precision.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

Electromagnetic radiation screening of microcircuits for long life applications

The utility of X-rays as a stimulus for screening high reliability semiconductor microcircuits was studied. The theory of the interaction of X-rays with semiconductor materials and devices was considered. Experimental measurements of photovoltages, photocurrents, and effects on specified parameters were made on discrete devices and on microcircuits. The test specimens included discrete devices with certain types of identified flaws and symptoms of flaws, and microcircuits exhibiting deviant electrical behavior. With a necessarily limited sample of test specimens, no useful correlation could be found between the X-ray-induced electrical response and the known or suspected presence of flaws.

Brammer, W. G.↗
NASA NTRS1977

Analytical and experimental studies of acoustic performance of segmented liners in a compressor inlet

The performance of axially segmented (phased) acoustic treatment liners in the inlet of a compressor was investigated. Topics discussed include: (1) the validation of a theoretical procedure to predict propagation and suppression characteristics of duct liners; (2) the in-duct measurement of spinning modes; (3) investigation of phased treatment designs; (4) high Mach inlet acoustic tests; and (5) an experimental investigation of inlet turbulence. The analytical prediction for the multi-segmented treatment was found to provide the correct order of magnitude of suppression and was generally within 50% of that determined experimentally. Refinements required to improve the correlation are identified. Suppression due to high subsonic Mach number flow effects was found to become significant above an average throat Mach number of 0.65 to 0.7 and 20 PNdB was achieved with an average throat Mach number in the range of 0.80 to 0.85. For the measured turbulence in the inlet, including the axial and circumferential turbulence intensities and the axial integral length scale, data are presented with and without an inlet screen showing that the screen reduced the turbulence intensities and that the BPF noise was reduced as a consequence.

Motsinger, R. E.↗
NASA NTRS1987

Thermal properties and effects for Li/BCX (thionyl chloride) cells

New NASA requirements for the screening of lithium cells for space applications involve thermal soaks at elevated temperatures (149 C). The currently qualified Li/BCX cells and three design modifications have been evaluated showing that a design incorporating a shortened electrode stack met this test condition while continuing to satisfy the performance and safety requirements for cells used on NASA manned space vehicles. Information was also developed to show that measured heat capacities for the BCX D size cells correlated well with the heat generated from cells discharged in an insulated environment. Calculated heat capacities based on the amounts and types of materials in a cell were low compared to these values. This information provides the basis for the design of battery packs in the highly insulating environment of outer space.

Takeuchi, E. S.↗
DOE OSTI2018

Determining Coal Ash Impacts on Radium and Thorium Background Levels in Soil Using Rare Earth Element Analyses - 18604

One challenge at large remediation sites contaminated with radiological materials is differentiating between low-level site-related contamination and NORM. This is because sites contaminated with radiological materials, such as thorium processing and mining and milling facilities, often generate wastes that contain contaminants that are similar to NORM deposits. For sites in urban areas, this issue is further compounded due to the presence of historic industrial fill (historic fill) containing materials such as fly ash, coal ash, and red brick, that exhibit elevated radioactivity levels. These materials often have activity levels near, or even well above, a site's cleanup goal. At a large Superfund Site in the eastern US (Site), many of the suspected Site-related fill areas are commingled with coal and fly ash. As the cleanup criteria for the radionuclides of concern (ROC), radium (Ra) and thorium (Th), is 5 pico-Curies per gram above background, a four-pronged approach was developed to determine if the coal and fly ash are impacting the background levels of the ROCs. This evaluation included a review of boring logs to visually confirm the presence of historic fill, as well as coal fragments and coal ash; a literature review to establish the typical concentrations of Ra and Th found in coal and fly ash from US sources; the use of rare earth analyses to establish chemical signatures for non-Site related historic fill containing coal ash versus Site-related fill; and a quantitative analysis of Site-related data to determine if the radioactivity levels in historic fill containing coal were elevated. Soil samples were collected from two locations at the Site; fill areas containing coal ash that were not suspected to be impacted by Site activities, as well as fill areas containing coal ash that were associated with the former processing facility. These samples were analyzed for rare earth elements (REE), as well as Ra-228 and Th-232 and the ratios of lanthanum, cerium, and neodymium to Ra-228 and Th-232 were established for each sample. Based on a comparison of these data, a strong correlation was established between the rare earth/thorium decay chain ratios and the classification of material as either Site or non-Site related. These data were used to develop a higher background activity for fill areas containing non-Site related NORM. While the cleanup level defined in the Record of Decision remained unchanged, the higher background derived from the fly ash/coal ash material, as identified by REE analyses, resulted in higher project screening levels, which ensured that excavation activities did not 'chase' material that was not Site-related. To date, use of the coal ash background level has saved millions of dollars in cleanup costs since non-Site related contamination is not being remediated. Use of this approach to determine the appropriate background level for a site is relatively straightforward since it relies on visual observation of the soil for coal and fly ash, along with REE analyses, which is an inexpensive, quick, and established analytical method for soil samples. As long as a good rare earth profile of both contaminated and natural (in this case fly ash and coal ash) material can be established, the results can be quite definitive, which could result in significant volume reduction by minimizing the amount of material excavated and disposed of. This will lead to cost and time savings for what could be an otherwise costly and potentially complex excavation. Anyone performing environmental remediation of NORM contaminated sites may benefit from this paper and presentation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

A laser ultrasonics-based approach for rapid screening of high entropy alloys

This project demonstrates a laser ultrasonics-based characterization methodology for rapid metallic materials design and discovery via in situ determination of phases, microstructures and elastic properties with respect to temperature. Ultrasonic waves are strongly affected by material microstructure, and therefore serve as a facile means to probe elastic properties, phase content and their size distributions and volume fractions. In this study, a laser ultrasonic technique is used to systematically study the evolution of properties in a set of interrelated simple binary alloys and high entropy alloys (HEA). Phase transformations and microstructural changes inferred from the ultrasonic signals will be correlated with electron microscopy data and predictions using calculations of phase diagrams (CALPHAD). The non-contact and non-destructive ultrasonic testing approach developed in this study could overcome several limitations associated with current material characterization methods for materials discovery. It is expected that laser ultrasonics-based methodology developed in this work will be utilized to evaluate novel graded composition HEAs currently being developed at the Idaho National Laboratory (INL) using advanced manufacturing methods based on direct energy deposition and spark plasma sintering processes, and contribute to accelerate the discovery of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Leveraging Natural Language Processing and Generative Models in Molecular Chemistry: Property Prediction and Novel Compound Generation

The accurate prediction of molecular properties is important for the rational design and the advancement of green chemistry and sustainable materials research. However, the predictive power of traditional computational chemistry methods is limited due to computational restrictions. Here, in this study, we examine an alternative approach to the accurate prediction of properties of organic compounds: natural language processing (NLP)-based molecular embedding. Using viscosity, partition coefficient (log P), and enthalpy of vaporization as test properties through a survey of comprehensive datasets comprising 5695 data points for viscosity, 25 870 data points for log P, and 2296 data points for enthalpy of vaporization. These are important properties for the design of greener, safer, and sustainable chemical processes. Models were trained using NLP methods such as Mol2vec and fine-tuned ChemBERTa, and results were compared with traditional input featurization techniques such as Morgan fingerprints and quantum chemistry derived sigma profiles and DFT features. Among the various machine learning models, Mol2vec demonstrated superior predictive capabilities, achieving the highest correlation coefficient (R 2 = 0.945) and lowest RMSE (0.106 mPa s) for viscosity, as well as high accuracy for log P and enthalpy of vaporization predictions. These findings establish the Mol2vec featurization technique, graph-convolutional neural networks (GCNN), and fine-tuned ChemBERTa model as powerful tools for predictive modeling of organic compounds properties, offering a significant improvement over previously used featurization techniques and opening up strategies for very-high-throughput computational screening. Finally, we integrated ML models with hybrid language-model-based generative adversarial networks (LM-GAN) to generate novel molecular sequences with desirable properties for different research applications. The ability to computationally design solvents with lower viscosity, lower log P, and lower enthalpy of vaporization offers a data-driven route to accelerating the discovery of sustainable alternatives to traditionally toxic solvents.

ChemBERTa↗
DOE OSTI2017

Unveiling the internal entanglement structure of the Kondo singlet

We disentangle all the individual degrees of freedom in the quantum impurity problem to deconstruct the Kondo singlet, both in real and energy space, by studying the contribution of each individual free electron eigenstate. This is a problem of two spins coupled to a bath, where the bath is formed by the remaining conduction electrons. Being a mixed state, we resort to the “concurrence” to quantify entanglement. We identify “projected natural orbitals” that allow us to individualize a single-particle electronic wave function that is responsible of more than 90% of the impurity screening. In the weak coupling regime, the impurity is entangled to an electron at the Fermi level, while in the strong coupling regime, the impurity counterintuitively entangles mostly with the high energy electrons and disentangles completely from the low-energy states carving a “hole” around the Fermi level. This enables one to use concurrence as a pseudo order parameter to compute the characteristic “size” of the Kondo cloud, beyond which electrons are weakly correlated to the impurity and are dominated by the physics of the boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Spatial non-locality of electronic correlations beyond GW approximation

The question of spatial locality of electronic correlations beyond GW approximation is one of the central issues of the famous combination of GW and dynamical mean field theory, GW+DMFT. In this study, the above question is addressed directly (for the first time) by performing calculations with and without assumption of locality of the corresponding diagrams. For this purpose we use sc(GW+G3W2) approach where the higher order part (G3W2) is evaluated with fully momentum dependent Green's function G and screened interaction W and with "local" variant, where the single site approximation is assumed for both G and W. For all three materials studied in this work (NiO, α-Ce, LiFeAs), we have found the spatial non-locality effects to be strong. For NiO and LiFeAs they, in fact, are decisive for the proper evaluation of vertex corrections. The results of this study have direct impact on our understanding of approximations made in practical implementations of GW+DMFT method, where all diagrams beyond GW (DMFT part) are assumed to be local. Taking into account the fact that the first diagrams beyond GW represent the most important contribution also in GW+DMFT calculations, we conclude that the basic assumption of GW+DMFT, namely the locality of diagrams evaluated in the DMFT part, is not as good as it is believed to be.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Simplified predictive models for CO 2 sequestration performance assessment

CO2 sequestration in deep saline formations is increasingly being considered as a viable strategy for the mitigation of greenhouse gas emissions from anthropogenic sources. In this context, detailed numerical simulation based models are routinely used to understand key processes and parameters affecting pressure propagation and buoyant plume migration following CO2 injection into the subsurface. As these models are data and computation intensive, the development of computationally-efficient alternatives to conventional numerical simulators has become an active area of research. Such simplified models can be valuable assets during preliminary CO2 injection project screening, serve as a key element of probabilistic system assessment modeling tools, and assist regulators in quickly evaluating geological storage projects. We present three strategies for the development and validation of simplified modeling approaches for CO2 sequestration in deep saline formations: (1) simplified physics-based modeling, (2) statisticallearning based modeling, and (3) reduced-order method based modeling. In the first category, a set of full-physics compositional simulations is used to develop correlations for dimensionless injectivity as a function of the slope of the CO2 fractional-flow curve, variance of layer permeability values, and the nature of vertical permeability arrangement. The same variables, along with a modified gravity number, can be used to develop a correlation for the total storage efficiency within the CO2 plume footprint. Furthermore, the dimensionless average pressure buildup after the onset of boundary effects can be correlated to dimensionless time, CO2 plume footprint, and storativity contrast between the reservoir and caprock. In the second category, statistical “proxy models” are developed using the simulation domain described previously with two approaches: (a) classical Box-Behnken experimental design with a quadratic response surface, and (b) maximin Latin Hypercube sampling (LHS) based design with a multidimensional kriging metamodel fit. For roughly the same number of simulations, the LHS-based metamodel yields a more robust predictive model, as verified by a k-fold cross-validation approach (with data split into training and test sets) as well by validation with an independent dataset. In the third category, a reduced-order modeling procedure is utilized that combines proper orthogonal decomposition (POD) for reducing problem dimensionality with trajectory-piecewise linearization (TPWL) in order to represent system response at new control settings from a limited number of training runs. Significant savings in computational time are observed with reasonable accuracy from the PODTPWL reduced-order model for both vertical and horizontal well problems – which could be important in the context of history matching, uncertainty quantification and optimization problems. The simplified physics and statistical learning based models are also validated using an uncertainty analysis framework. Reference cumulative distribution functions of key model outcomes (i.e., plume radius and reservoir pressure buildup) generated using a 97-run full-physics simulation are successfully validated against the CDF from 10,000 sample probabilistic simulations using the simplified models. The main contribution of this research project is the development and validation of a portfolio of simplified modeling approaches that will enable rapid feasibility and risk assessment for CO2 sequestration in deep saline formations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Oridonin interrupts cellular bioenergetics to suppress glioma cell growth by down‐regulating PCK2

We aim to evaluate the tumor metabolic suppressive activity of Oridonin (extract of Rabdosia rubescens ) in glioma and elucidate its potential mechanism. Effects of Oridonin on U251/U87 cells were determined by CCK8, RTCA, colony formation, flow cytometry, wound healing, and Transwell assay. Xenograft tumor model to evaluate the effect of Oridonin on glioma cells in vivo. Cellular bioenergetics were measured by Seahorse. RNA‐seq was performed to screen potential biological pathways in Oridonin treated cells. Bioinformatics analysis of PCK2 in glioma was performed based on TCGA/CGGA. Endogenous PCK2 was knocked‐down by lentivirus packaged shRNA. We found Oridonin significantly inhibited cell growth in U251/U87 in vitro and in vivo. Both oxygen consumption rate (OCR) and extracellular acidification rate (ECAR) were decreased in Oridonin‐treated U251/U87 cells. Oridonin treatment led to PCK2 down‐regulation. Additionally, PCK2 was up‐regulated in higher grade glioma and correlated with poor outcomes. Furthermore, PCK2 depletion significantly inhibited cell growth and decreased OCR/ECAR in U251/U87 which coincided with the effects of Oridonin. Therefore, we evaluated the potent anti‐tumor property of Oridonin in glioma. Importantly, we demonstrated that PCK2 might be a novel target of Oridonin on glioma by inducing energy crisis and increasing oxidative stress.

Lin, Jianhu↗