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At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Dynamic Modeling for the Separation of Rare Earth Elements Using Solvent Extraction: Predicting Separation Performance Using Laboratory Equilibrium Data

Industrial rare earth element (REE) separation facilities utilize acidic cation exchange ligands such as 2-ethylhexylphosphonic acid mono-2-ethylhexyl ester (PC88A) for solvent extraction processes. REE separations are costly and difficult due to their chemical similarities and subsequent low separation factors. Several empirical correlations are available in the literature to predict steady state extraction equilibria for various solvent systems. However, complete solvent extraction flowsheet design for REE separations requires complex scrubbing and stripping circuits to separate and produce individual pure species. Furthermore, the sensitive process chemistry is susceptible to process upsets and may manifest as irreversible transients that complicate startup and continuous operation of a solvent extraction plant. Thus, dynamic modeling of REE separations will aid in process design, optimization, and management of process fluctuations. A time-dependent MATLAB/SIMULINK modeling framework has been developed for REE solvent extraction processes using laboratory equilibrium data. The model was used to develop a flowsheet that produced high purity neodymium from a 25 wt% praseodymium and 75 wt% neodymium feed. Laboratory mixer-settlers were used to verify and validate model performance. Results indicated that the model reasonably predicts the dynamic behavior of a counter-current REE separation process, and accurately predicts the steady state REE concentration profiles across the cascade. The modeling framework can be applied to any REE separation or solvent system provided adequate laboratory equilibrium data are available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Rapidly Assessing the Quality of Targeted Proteomics Experiments through Monitoring Stable-Isotope Labeled Standards

Selected reaction monitoring (SRM), also known as multiple reaction monitoring (MRM), is a data acquisition technique used in targeted analysis of molecules, including targeted proteomic studies. It exploits the unique capability of triple-quadrupole (QQQ) mass spectrometers to monitor the predefined precursor and fragment ion pairs of specific molecules of interest throughout a liquid chromatography (LC) elution profile. Compared to shotgun proteomics, targeted proteomics using SRM has high selectivity, high sensitivity, and a wide linear dynamic range,(1-3) which makes it especially useful in the accurate and reproducible quantification of low-abundance proteins in highly complex biological samples. SRM has been widely used in the fields of biomarker discovery,(4-7) analysis of protein post-translational modifications(8) and characterization of biological protein networks.(4,9) In the recent years, multiple technical advances have greatly improved the throughput of SRM analyses, allowing for the quantification of hundreds of peptides in a single analysis.(6,7,10) For example, a single 800-plex SRM assay (e.g., 400 unlabeled and heavy-labeled peptide pairs and 2400 transitions with retention time scheduling) using ultrahigh-performance liquid chromatography (UHPLC) has been developed to quantify proteins in plasma.(11) Advanced labeling techniques utilizing in vitro proteome-assisted MRM for protein absolute quantification (iMPAQT) demonstrated the capability of SRM in genome-wide protein quantification of over 18?000 human proteins.(12) Moreover, the scan speed of QQQ instrumentation has been greatly improved in recent releases of commercial instrumentation. The newly developed TSQ Altis (released in 2017) can scan more than 600 transitions per second, which is 6 times more than a traditional QQQ scan speed of 100 transitions per second. The breadth of measurement enabled by these technological improvements to QQQ mass spectrometry has increased the feasibility and popularity of large scale targeted proteomics studies,(13) a major application of which will be in clinical studies in which up to hundreds of protein candidates need to be quantified in hundreds of clinical specimens.(14) Quantitative accuracy is a primary motivating factor for utilizing a targeted proteomics protocol. The precise and reproducible absolute quantification produced by SRM assays is essential to many clinical and laboratory experiments.(15,16) Because the abundance of an endogenous peptide is calculated from the measurement of the spiked-in reference standard, it is essential to assess the data quality of these references.(17) In early applications of targeted proteomics, when instrument speed greatly limited the number of transitions that could be monitored, much of this quality assessment was done manually. However, recent improvements in instrument performance and experimental design have enabled a dramatic increase in the number of target peptides and associated SRM transitions, which makes manual quality assessment an untenable and laborious task. A variety of computational tools assist in SRM experiment design and data analysis. The first task in creating an SRM experiment is the choice of proteins and representative peptides to monitor. Achieving a reliable protein abundance requires appropriately choosing peptides that have a strong signal and are free from interferences in the biological matrix. Numerous computational tools exist to facilitate assay design by identifying peptides and refining SRM transitions.(18-21) To help share these assays and eliminate time spent designing the same transitions at multiple institutions, community portals have begun to host well-designed and vetted assays.(22-24) Analyzing the experimental data requires significant computational effort to align files across replicates and experimental conditions, pick peaks and produce quantitative values, normalize data and perform statistical tests, etc.(25-27)

Gibbons, Bryson C.↗
DOE OSTI2016

Molecular Mechanism for Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2)

Post-translational S-palmitoylation directs the trafficking and membrane localization of hundreds of cellular proteins, often involving a coordinated palmitoylation cycle that requires both protein acyl transferases (PATs) and acyl protein thioesterases (APTs) to actively redistribute S-palmitoylated proteins toward different cellular membrane compartments. This process is necessary for the trafficking and oncogenic signaling of S-palmitoylated Ras isoforms, and potentially many peripheral membrane proteins. The depalmitoylating enzymes APT1 and APT2 are separately conserved in all vertebrates, suggesting unique functional roles for each enzyme. The recent discovery of the APT isoform-selective inhibitors ML348 and ML349 has opened new possibilities to probe the function of each enzyme, yet it remains unclear how each inhibitor achieves orthogonal inhibition. Herein, we report the high-resolution structure of human APT2 in complex with ML349 (1.64 Å), as well as the complementary structure of human APT1 bound to ML348 (1.55 Å). Although the overall peptide backbone structures are nearly identical, each inhibitor adopts a distinct conformation within each active site. In APT1, the trifluoromethyl group of ML348 is positioned above the catalytic triad, but in APT2, the sulfonyl group of ML349 forms hydrogen bonds with active site resident waters to indirectly engage the catalytic triad and oxyanion hole. Reciprocal mutagenesis and activity profiling revealed several differing residues surrounding the active site that serve as critical gatekeepers for isoform accessibility and dynamics. Structural and biochemical analysis suggests the inhibitors occupy a putative acyl-binding region, establishing the mechanism for isoform-specific inhibition, hydrolysis of acyl substrates, and structural orthogonality important for future probe development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Extraction and biomolecular analysis of dermal interstitial fluid collected with hollow microneedles

Dermal interstitial fluid (ISF) is an underutilized information-rich biofluid potentially useful in health status monitoring applications whose contents remain challenging to characterize. Here, we present a facile microneedle approach for dermal ISF extraction with minimal pain and no blistering for human subjects and rats. Extracted ISF volumes were sufficient for determining transcriptome, and proteome signatures. We noted similar profiles in ISF, serum, and plasma samples, suggesting that ISF can be a proxy for direct blood sampling. Dynamic changes in RNA-seq were recorded in ISF from induced hypoxia conditions. Finally, we report the first isolation and characterization, to our knowledge, of exosomes from dermal ISF. The ISF exosome concentration is 12–13 times more enriched when compared to plasma and serum and represents a previously unexplored biofluid for exosome isolation. This minimally invasive extraction approach can enable mechanistic studies of ISF and demonstrates the potential of ISF for real-time health monitoring applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

An EQT-cDFT approach to determine thermodynamic properties of confined fluids

We present a continuum-based approach to predict the structure and thermodynamic properties of confined fluids at multiple length-scales, ranging from a few angstroms to macro-meters. The continuum approach is based on the empirical potential-based quasi-continuum theory (EQT) and classical density functional theory (cDFT). EQT is a simple and fast approach to predict inhomogeneous density and potential profiles of confined fluids. We use EQT potentials to construct a grand potential functional for cDFT. The EQT-cDFT-based grand potential can be used to predict various thermodynamic properties of confined fluids. In this work, we demonstrate the EQT-cDFT approach by simulating Lennard-Jones fluids, namely, methane and argon, confined inside slit-like channels of graphene. We show that the EQT-cDFT can accurately predict the structure and thermodynamic properties, such as density profiles, adsorption, local pressure tensor, surface tension, and solvation force, of confined fluids as compared to the molecular dynamics simulation results.

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

Dynamics of gradient formation by intracellular shuttling

A number of important cellular functions rely on the formation of intracellular protein concentration gradients. Experimental studies discovered a number of mechanisms for the formation of such gradients. One of the mechanisms relies on the intracellular shuttling of a protein that interconverts between the two states with different diffusivities, under the action of two enzymes, one of which is localized to the plasma membrane, whereas the second is uniformly distributed in the cytoplasm. Recent work reported an analytical solution for the steady state gradient in this mechanism, obtained in the framework of a one-dimensional reaction-diffusion model. Here, we study the dynamics in this model and derive analytical expressions for the Laplace transforms of the time-dependent concentration profiles in terms of elementary transcendental functions. Inverting these transforms numerically, one can obtain time-dependent concentration profiles of the two forms of the protein.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Simulation of diatomic gas-wall interaction and accommodation coefficients for negative ion sources and accelerators

Particle-wall interactions determine in different ways the operating conditions of plasma sources, ion accelerators, and beams operating in vacuum. For instance, a contribution to gas heating is given by ion neutralization at walls; beam losses and stray particle production—detrimental for high current negative ion systems such as beam sources for fusion—are caused by collisional processes with residual gas, with the gas density profile that is determined by the scattering of neutral particles at the walls. This paper shows that Molecular Dynamics (MD) studies at the nano-scale can provide accommodation parameters for gas-wall interactions, such as the momentum accommodation coefficient and energy accommodation coefficient: in non-isothermal flows (such as the neutral gas in the accelerator, coming from the plasma source), these affect the gas density gradients and influence efficiency and losses in particular of negative ion accelerators. For ideal surfaces, the computation also provides the angular distribution of scattered particles. Classical MD method has been applied to the case of diatomic hydrogen molecules. Single collision events, against a frozen wall or a fully thermal lattice, have been simulated by using probe molecules. Different modelling approximations are compared.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

The rising stellar velocity dispersion of M87 from integrated starlight

We have measured the line-of-sight velocity distribution from integrated stellar light at two points in the outer halo of M87 (NGC 4486), the second-rank galaxy in the Virgo Cluster. The data were taken at R = 480'' (∼41.5 kpc) and R = 526'' (∼45.5 kpc) along the SE major axis. The second moment for a non-parametric estimate of the full velocity distribution is 420 ± 23 km s{sup –1} and 577 ± 35 km s{sup –1}, respectively. There is intriguing evidence in the velocity profiles for two kinematically distinct stellar components at the position of our pointing. Under this assumption, we employ a two-Gaussian decomposition and find the primary Gaussian having rest velocities equal to M87 (consistent with zero rotation) and second moments of 383 ± 32 km s{sup –1} and 446 ± 43 km s{sup –1}, respectively. The asymmetry seen in the velocity profiles suggests that the stellar halo of M87 is not in a relaxed state and confuses a clean dynamical interpretation. That said, either measurement (full or two component model) shows a rising velocity dispersion at large radii, consistent with previous integrated light measurements, yet significantly higher than globular cluster measurements at comparable radial positions. These integrated light measurements at large radii, and the stark contrast they make to the measurements of other kinematic tracers, highlight the rich kinematic complexity of environments like the center of the Virgo Cluster and the need for caution when interpreting kinematic measurements from various dynamical tracers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Demonstrating the Potential of Adaptive LMS Filtering on FPGA-Based Qubit Control Platforms for Improved Qubit Readout in 2D and 3D Quantum Processing Units

Advancements in quantum computing underscore the critical need for sophisticated qubit readout techniques to accurately discern quantum states. This abstract presents our research intended for optimizing readout pulse fidelity for 2D and 3D Quantum Processing Units (QPUs), the latter coupled with Superconducting Radio Frequency (SRF) cavities. Focusing specifically on the application of the Least Mean Squares (LMS) adaptive filtering algorithm, we explore its integration into the FPGA-based control systems to enhance the accuracy and efficiency of qubit state detection by improving Signal-to-Noise Ratio (SNR). Implementing the LMS algorithm on the Zynq UltraScale+ RFSoC Gen 3 devices (RFSoC 4x2 FPGA and ZCU216 FPGA) using the Quantum Instrumentation Control Kit (QICK) open-source platform, we aim to dynamically test and adjust the filtering parameters in real-time to characterize and adapt to the noise profile presented in quantum computing readout signals. Our preliminary results demonstrate the LMS filter's capability to maintain high readout accuracy while efficiently managing FPGA resources. These findings are expected to contribute to developing more reliable and scalable quantum computing architectures, highlighting the pivotal role of adaptive signal processing in quantum technology advancements.

Johnson, Hans↗
NASA NTRS1984

Recent modifications and calibration of the Langley low-turbulence pressure tunnel

Modifications to the Langley Low-Turbulence Pressure Tunnel are presented and a calibration of the mean flow parameters in the test section is provided. Also included are the operational capability of the tunnel and typical test results for both single-element and multi-element airfoils. Modifications to the facility consisted of the following: replacement of the original cooling coils and antiturbulence screens and addition of a tunnel-shell heating system, a two dimensional model-support and force-balance system, a sidewall boundary layer control system, a remote-controlled survey apparatus, and a new data acquisition system. A calibration of the mean flow parameters in the test section was conducted over the complete operational range of the tunnel. The calibration included dynamic-pressure measurements, Mach number distributions, flow-angularity measurements, boundary-layer characteristics, and total-pressure profiles. In addition, test-section turbulence measurements made after the tunnel modifications have been included with these calibration data to show a comparison of existing turbulence levels with data obtained for the facility in 1941 with the original screen installation.

Mcghee, R. J.↗
NASA NTRS1984

A convective model for turbulent mixing in rotating convection zones

The effects of rotation are included in an analytical model for the convective motions in a plane-parallel layer of an ideal fluid. The turbulent stress tensor, formed by taking products and averages of the various velocity components, is calculated for an arbitrary eddy size and shape. Heuristic formulae presented for determining the size and shape of the dominant eddy then give a fully specified stress tensor. Applications for this stress tensor in problems of stellar internal dynamics, heat flow, scalar diffusion, and dynamo theory are suggested. The resultant stresses tend to produce differential rotation profiles with rapidly rotating equators and interiors. The dynamo activity associated with these convective motions tends to occur near the lower boundary of the convection zone.

Hathaway, D. H.↗
NASA NTRS1989

A real-time guidance algorithm for aerospace plane optimal ascent to low earth orbit

Problems of onboard trajectory optimization and synthesis of suitable guidance laws for ascent to low Earth orbit of an air-breathing, single-stage-to-orbit vehicle are addressed. A multimode propulsion system is assumed which incorporates turbojet, ramjet, Scramjet, and rocket engines. An algorithm for generating fuel-optimal climb profiles is presented. This algorithm results from the application of the minimum principle to a low-order dynamic model that includes angle-of-attack effects and the normal component of thrust. Maximum dynamic pressure and maximum aerodynamic heating rate constraints are considered. Switching conditions are derived which, under appropriate assumptions, govern optimal transition from one propulsion mode to another. A nonlinear transformation technique is employed to derived a feedback controller for tracking the computed trajectory. Numerical results illustrate the nature of the resulting fuel-optimal climb paths.

Calise, A. J.↗
NASA NTRS1990

The Venus atmosphere; Proceedings of Workshop IX of the 27th COSPAR Plenary Meeting, Espoo, Finland, July 18-29, 1988

Papers are presented on such topics as the Venus bowshock precursor; the dynamical features of the Venus ionosphere from a comparative study of theoretical and in situ measured electron density profiles; an IR Fourier spectrometer experiment on Venera 15; and an interpretation of Venus radiance spectra in the 250 to 400/cm interval. Consideration is also given to Vega balloon meteorological measurements, evidence for lightning on Venus, and the circulation of the Venus atmosphere.

Keating, G. M.↗
NASA NTRS1993

FASTER - A tool for DSN forecasting and scheduling

FASTER (Forecasting And Scheduling Tool for Earth-based Resources) is a suite of tools designed for forecasting and scheduling JPL's Deep Space Network (DSN). The DSN is a set of antennas and other associated resources that must be scheduled for satellite communications, astronomy, maintenance, and testing. FASTER consists of MS-Windows based programs that replace two existing programs (RALPH and PC4CAST). FASTER was designed to be more flexible, maintainable, and user friendly. FASTER makes heavy use of commercial software to allow for customization by users. FASTER implements scheduling as a two pass process: the first pass calculates a predictive profile of resource utilization; the second pass uses this information to calculate a cost function used in a dynamic programming optimization step. This information allows the scheduler to 'look ahead' at activities that are not as yet scheduled. FASTER has succeeded in allowing wider access to data and tools, reducing the amount of effort expended and increasing the quality of analysis.

Werntz, David↗
NASA NTRS1994

Auroral plasma transport processes in the presence of kV potential structures

We have simulated plasma transport processes in the presence of a quasi-two-dimensional current filament, that generated kV potential structure in the auroral region. The simulation consists of a set of one-dimensional flux tube simulations with different imposed time-dependent, field-aligned currents. The model uses the 16 moment system of equations and simultaneously solves coupled continuity and momentum equations and equations describing the transport along the magnetic field lines of parallel and perpendicular thermal energy and heat flows for each species. The lower end of the simulation is at an altitude of 800 km, in the collisional topside ionosphere, while the upper end is at 10 R(sub E) in the magnetosphere. The plasma consists of hot electrons and protons of magnetospheric origin and low-energy electrons, protons, and oxygen ions of ionospheric origin. The dynamical interaction of the individual current filaments with ionospheric and magnetospheric plasma generates a potential structure in the horizontal direction and kilovolt field-aligned potential drops along the field lines. The side-by-side display exhibits the evolution of the implied potential structure in the horizontial direction. In the presence of this potential structure and parallel electric field ionospheric plasma density is depleted and velocity is reduced, while density enhancement and increased velocity is observed in magnetospheric plasma. The ionospheric and magnetospheric electron temperatures increase below 2 R(sub E) due to magnetic mirror force on converging geomagnetic field lines. The primary cross-field motion produced by the horizontal E field (E x B drift) is perpendicular to both of the significant spatial directions and is thus ignorable in this geometry. The effects of other cross-field drift processes are discussed. The simulation thus provides insight into the dynamical evolution of two-dimensional potential structures driven by an imposed finite width, field-aligned current profile.

Ganguli, Supriya B.↗
NASA NTRS2004

Improved Temperature Dynamic Model of Turbine Subcomponents for Facilitation of Generalized Tip Clearance Control

This paper describes efforts conducted to improve dynamic temperature estimations of a turbine tip clearance system to facilitate design of a generalized tip clearance controller. This work builds upon research previously conducted and presented in and focuses primarily on improving dynamic temperature estimations of the primary components affecting tip clearance (i.e. the rotor, blades, and casing/shroud). The temperature profiles estimated by the previous model iteration, specifically for the rotor and blades, were found to be inaccurate and, more importantly, insufficient to facilitate controller design. Some assumptions made to facilitate the previous results were not valid, and thus improvements are presented here to better match the physical reality. As will be shown, the improved temperature sub- models, match a commercially validated model and are sufficiently simplified to aid in controller design.

Kypuros, Javier A.↗
NASA NTRS2005

Electrical Coupling Efficiency of Inductive Plasma Accelerators

A single-stage pulsed inductive plasma accelerator is modeled as an inductive mass-driver. The plasma is treated as a rigid slug, which acts as the armature. The system is a transformer, with the drive coil serving as the primary and the slug as the secondary. We derive a set of coupled dynamic-circuit equations, which depend on five dimensionless coefficients, and on the functional form of the mutual inductance profile, M (z). For a given coil geometry, M (z) was determined experimentally and compared to the results of calculations carried out with QuickField. The equations are solved with various coefficient values, in order to determine the conditions that yield high efficiencies. It was found that the coupling efficiency can be quite high and likely scales with power, although this does not preclude operation at lower power with acceptable efficiency. The effect of an imbedded magnetic bias flux, as for the case of a plasmoid thruster, was also included in the calculations.

Martin, Adam K.↗
NASA NTRS2007

Analytic Guidance for the First Entry in a Skip Atmospheric Entry

This paper presents an analytic method to generate a reference drag trajectory for the first entry portion of a skip atmospheric entry. The drag reference, expressed as a polynomial function of the velocity, will meet the conditions necessary to fit the requirements of the complete entry phase. The generic method proposed to generate the drag reference profile is further simplified by thinking of the drag and the velocity as density and cumulative distribution functions respectively. With this notion it will be shown that the reference drag profile can be obtained by solving a linear algebraic system of equations. The resulting drag profile is flown using the feedback linearization method of differential geometric control as guidance law with the error dynamics of a second order homogeneous equation in the form of a damped oscillator. This approach was first proposed as a revisited version of the Space Shuttle Orbiter entry guidance. However, this paper will show that it can be used to fly the first entry in a skip entry trajectory. In doing so, the gains in the error dynamics will be changed at a certain point along the trajectory to improve the tracking performance.

Garcia-Llama, Eduardo↗