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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Simulation of lithium transport using the BOUT++ framework

A numerical model that calculates the collisional interactions between the lithium atoms from a lithium pellet and the background plasmas has been upgraded. The ion density ($N_t$), electron temperature ($T_e$), ion temperature ($T_i$) and parallel ion velocity ($V_{∥, i}$) are used to characterize the background plasmas. The lithium atom density ($N^{a}_{Li}$) and parallel velocity ($V_{∥,a}$) of lithium atoms evolve with time. For each lithium ion, the density ($N_{Li^{n+}}$), temperature ($T_{Li^{n+}}$) and parallel velocity ($V_{∥, Li^{n+}}$) are self-consistently calculated. A C-mod lower single null equilibrium is used to generate the grid for the BOUT++ simulation. The lithium atoms can be fully ionized to $Li^{3+}$ in ~2 μs. The rapid radial and poloidal expansion of the lithium ions are found in the simulation. After the collision interaction process, the electron temperature rapidly decreases at the pellet location; then, it rapidly poloidally expands, and the temperature at the pellet location starts to recover. The electron pressure increases at the pellet location despite the decrease in electron temperature because of the extra electrons from the lithium ionization. The ion pressure profile decreases in the pellet location due to the decrease in ion temperature.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Cellular uptake of lead in the blood-cerebrospinal fluid barrier: Novel roles of Connexin 43 hemichannel and its down-regulations via Erk phosphorylation

As the structural basis of blood-cerebrospinal fluid barrier (BCB), epithelial cells in the choroid plexus (CP) are targets for lead (Pb). Pb is known to accumulate in the CP; however, the mechanism of Pb uptake in the choroidal epithelial cells remains unknown. Recently, hemichannels of Connexin 43 (Cx43), the most ubiquitously expressed gap junction proteins in the CP, were found to be important pathways for many substances. This study was designed to investigate the roles of Cx43 in Pb uptake in the epithelial cells. Autometallography was used to outline Pb's subcellular location, and the characteristics of Pb transport into CP cells, including concentration- and time-dependence were analyzed by atomic absorption spectroscopy. Knockdown/overexpression of Cx43 with transient siRNA/plasmids transfections before Pb exposure diminished/increased the Pb accumulation. In the Z310 cell-based doxycycline-inducible Cx43 expression cell line (iZCx43), doxycycline induced a significant increase (3-fold) in Pb uptake, corresponding to the increased Cx43 levels. Activation of Cx43 hemichannels by reduced serum conditions caused an increase of Pb concentrations. Cx43-induced Pb uptake was attenuated after blockage of Cx43 hemichannels with its inhibitor, carbenoxolone. Additionally, down-regulation of Cx43 protein levels by Pb exposure paralleled cellular Pb concentrations in the time study. Concomitantly, expressions of phosphor-Src and phosphor-Erk were both significantly increased by Pb. However, inactivation of Erk, not Src pathway, reversed Pb-induced downregulation of Cx43. Taken together, these data establish that Pb can accumulate in the BCB and validate the role of Cx43 hemichannel in Pb uptake and its regulations through Erk phosphorylation. - Highlights: • Pb is sequestrated in choroid plexus both in vivo and in vitro. • Cx43 knockdown/overexpression prevents/increases Pb accumulations. • Cx43 hemichannels are required for Pb uptake. • Pb-induced Erk activation causes reduction of Cx43.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Distributed fiber sensing systems for 3D combustion temperature field monitoring in coal-fired boilers using optically generated acoustic waves (Final Report)

In this project, we have developed and tested three kinds of fiber optic sensing systems for real time monitoring of temperature variations within an industrial scale boiler furnace. The fiber optic sensing systems target spatial and temporal distributions of high temperature profiles in a boiler furnace in fossil power plants. The reconstructed temperature profile will provide critical input for the control mechanisms to optimize the combustion process. This temperature profile will address the essential problem for fossil power plants in achieving higher efficiency and fewer pollutant emissions. Acoustic pyrometer systems have been used to reconstruct temperature field of power plant boilers based on measuring TOF (times-of-flight) of sound waves along some straight paths in a 2D cross-section of the boiler. In this project, optically generated acoustic signals from a fiber optic sensing system have replaced the acoustic signals generated from an electrical transducer. A 3D reconstruction algorithm replaced the previous 2D model. In this project, three kinds of fiber optic sensing systems have been developed and tested. They are fiber optic sensing system I, fiber optic sensing system II (Distributed Sensing System I) and fiber optic sensing system III (Distributed Sensing System II). For fiber optic sensing system I, the fiber optic ultrasound generator acts as a signal generator. A microphone, hydrophone or other electronic devices serve as a signal receiver. In this system, there are one generator and one receiver. Distance test, water temperature test, air temperature test, air temperature reconstruction, and GE ISBF pilot test were performed by Fiber optic sensing system I. The fiber optic sensing system I successfully detected temperature in all these tests. We got 2D temperature reconstruction results by using the fiber optic sensing system I and it matched the reference data. The fiber optic sensing system I successfully survived in GE ISBF boiler environment (480 °F). For fiber optic sensing system II (Distributed Sensing System I), it is an all optical ultrasound system. The fiber optic ultrasound generator acts as a signal generator. Fiber Bragg Grating (FBG) and Fabry-Perot (FP) sensor act as a signal receiver. In this system, there is one generator and one receiver. Aluminum plate temperature test, furnace high temperature test, and GE ISBF pilot test were performed by the fiber optic sensing system II. Fiber optic sensing system II successfully detected the temperature in all these tests. The fiber optic sensing system II successfully survived at up to 700 °C furnace environment and 320 °C GE ISBF boiler environment. For fiber optic sensing system III (Distributed Sensing System II), it is also an all optical ultrasound system. The fiber optic ultrasound generator acts as a signal generator. Multiple FP fiber sensors act as signal receivers. In this system, there is one generator and three receivers. Three GE ISBF pilot tests were performed by fiber optic sensing system III. The fiber optic sensing system III survived in the cold flow tests in GE’s ISBF pilot test facility. However, we didn’t get high temperature data by using this system since the nanosecond laser issues. During the period of the project, test trials, data simulation and algorithm optimization was performed successfully. For real time temperature field construction, the sampling rate must be fast enough to capture the field variations. The technology of Code-division multiple access (CDMA) is well studied which could allow parallel multiplexing, even if signals overlap in time or frequencies. Moreover, it has been known that extending the length of signal significantly improves SNR. For acoustic signals, these multiplexing techniques have also been widely used, mainly for sonar and acoustic communications. The CDMA modulation technique has been proposed and studied to guarantee high network throughput, low channel access delay and low energy consumption. We have studied the temperature field reconstruction using Gaussian Radial Basis Functions (GRBF)-based approximation approach. Reconstruction of 3D temperature field using Neural Networks with measured TOF and known propagation paths is feasible. 2D and 3D temperature field reconstruction simulation results are achieved. The milestone status is shown in Table 1. We finished milestone 1-8 and milestone 10. For milestone 9, we did three pilot tests by using the fiber optic sensing system III (Distributed Sensing System II) at GE Power. However, due to the failure of the ns laser, we did not get the temperature results. We conducted some additional tasks that were not originally proposed: 1) We fabricated a fiber optic sensing system I and did a pilot test based on this system. 2) In the proposal, we proposed two pilot tests at GE Power. In reality, we finished at least seven pilot tests at GE Power. GE Power has made a lot of efforts for supporting the pilot tests. 3) We got a simulation results based on CDMA. In summary, most of the tasks have been accomplished. The outcome of this project removed a few barriers that hinder the achievement of the final product of the distributed sensing systems. With the successful accomplishment of this project, a prototype of the fiber optic sensing system can be fabricated to attract more interests from companies and other funding agencies.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

In Situ Indexing and Query Processing of AMR Data

We have developed the first, holistic, Adaptive Mesh Refinement (AMR) capable, in situ query framework to ensure the tractability of the current- and next-generation AMR simulation analysis on the path to extreme scale. We have addressed key issues pertaining to in situ analysis, memory hierarchy, generalized parallel indexing, index-compression, and real-time access pattern detection. We have published the following research papers in high profile peer reviewed computer science conferences: (a) Parallel In Situ Detection of Connected Components in Adaptive Mesh Refinement Data; (b) AMR-aware In Situ Indexing and Scalable Querying; (c) Pattern-driven dynamic data layout optimization; (d) In situ Storage Layout Optimization for AMR Spatio-temporal Read Accesses; (e) AMRZone: A Runtime AMR Data Sharing Framework for Scientific Applications; (f) Exploring Memory Hierarchy and Network Topology for Runtime AMR Data Sharing Across Scientific Applications.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2016

Dynamic Resource Management for Parallel Tasks in an Oversubscribed Energy-Constrained Heterogeneous Environment

Abstract: The worth of completing parallel tasks is modeled using utility functions, which monotonically-decrease with time and represent the importance and urgency of a task. These functions define the utility earned by a task at the time of its completion. The performance of such a system is measured as the total utility earned by all completed tasks over some interval of time (e.g., 24 hours). To maximize system performance when scheduling dynamically arriving parallel tasks onto a high performance computing (HPC) system that is oversubscribed and energy-constrained, we have designed, analyzed, and compared different heuristic techniques. Four utility-aware heuristics (i.e., Max Utility, Max Utility-per-Time, Max Utility-per-Resource, and Max Utility-per-Energy), three FCFS-based heuristics (Conservative Backfilling, EASY Backfilling, and FCFS with Multiple Queues), and a Random heuristic were examined in this study. A technique that is often used with the FCFS-based heuristics is the concept of a permanent reservation. We compare the performance of permanent reservations with temporary place-holders to demonstrate the advantages that place-holders can provide. We also present a novel energy filtering technique that constrains the maximum energy-per-resource used by each task. We conducted a simulation study to evaluate the performance of these heuristics and techniques in an energy-constrained oversubscribed HPC environment. With place-holders, energy filtering, and dropping tasks with low potential utility, our utility-aware heuristics are able to significantly outperform the existing FCFS-based techniques.

Energy-Constrained↗
DOE OSTI2021

A Feynman-Kac based numerical method for the exit time probability of a class of transport problems

The exit time probability, which gives the likelihood that an initial condition leaves a prescribed region of the phase space of a dynamical system at, or before, a given time, is arguably one of the most natural and important transport problems. In this work, we present an accurate and efficient numerical method for computing this probability for systems described by non-autonomous (time-dependent) stochastic differential equations (SDEs) or their equivalent Fokker-Planck partial differential equations. The method is based on the direct approximation of the Feynman-Kac formula that establishes a link between the adjoint Fokker-Planck equation and the forward SDE. The Feynman-Kac formula is approximated using the Gauss-Hermite quadrature rules and piecewise cubic Hermite interpolating polynomials, and a GPU accelerated matrix representation is used to compute the entire time evolution of the exit time probability using a single pass of the algorithm. The method is unconditionally stable, exhibits second order convergence in space, first order convergence in time, and it is straightforward to parallelize. Applications are presented to the advection diffusion of a passive tracer in a fluid flow exhibiting chaotic advection, and to the runaway acceleration of electrons in a plasma in the presence of an electric field, collisions, and radiation damping. Benchmarks against analytical solutions as well as comparisons with explicit and implicit finite difference standard methods for the adjoint Fokker-Planck equation are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Cardinal: Seismic and Geoacoustic Array Processing

Data collected via seismic and infrasound array deployments are leveraged in the geosciences to detect and characterize a myriad of natural and anthropogenic sources. These deployments consist of numerous sensors placed in a predetermined configuration to amplify signal strength and improve the efficacy of array processing techniques used to measure signal directionality and waveform coherence. High‐fidelity feature extraction is often predicated on interstation distance as well as the frequency content and wavelength of an incident signal. Numerous array processing softwares analyze data in sequential frequency bands to obtain a more detailed characterization of a signal. However, current algorithms are limited in their ability to determine optimal array configuration for each band. We introduce an open‐source Python code, called Cardinal, to process seismic and infrasound array data in discretized time–frequency space with the option of applying an adaptive array design to determine optimal subarray configuration for each frequency band. To reduce computational time, the array processing step can be run in parallel using multithreading. Furthermore, the software has the capability to aggregate array processing results from different time–frequency pixels to produce separate sets of detections, or families, with added utility via the application of an adaptive semblance threshold, which aids in isolating signals‐of‐interest from coherent background noise. Upon appropriate configuration, Cardinal exhibits the potential to combine distinct seismic and infrasound phases into separate families.

Adaptive Array↗
DOE OSTI2020

Solving gyrokinetic systems with higher-order time dependence

We discuss theoretical and numerical aspects of gyrokinetics as a Lagrangian field theory when the field perturbation is introduced into the symplectic part. A consequence is that the field equations and particle equations of motion in general depend on the time derivatives of the field. The most well-known example is when the parallel vector potential is introduced as a perturbation, where a time derivative of the field arises only in the equations of motion, so an explicit equation for the fields may still be written. We will consider the conceptually more problematic case where the time-dependent fields appear in both the field equations and equations of motion, but where the additional term in the field equations is formally small. The conceptual issues were described by Burby (J. Plasma Phys., vol. 82 (3), 2016, 905820304): these terms lead to apparent additional degrees of freedom to the problem, so that the electric field now requires an initial condition, which is not required in low-frequency (Darwin) Vlasov–Maxwell equations. Also, the small terms in the Euler–Lagrange equations are a singular perturbation, and these two issues are interlinked. For well-behaved problems the apparent additional degrees of freedom are spurious, and the physically relevant solution may be directly identified. Because we needed to assume that the system is well behaved for small perturbations when deriving gyrokinetic theory, we must continue to assume that when solving it, and the physical solutions are thus the regular ones. The spurious nature of the singular degrees of freedom may also be seen by changing coordinate systems so the varying field appears only in the Hamiltonian. We then describe how methods appropriate for singular perturbation theory may be used to solve these asymptotic equations numerically. We then describe a proof-of-principle implementation of these methods for an electrostatic strong-flow gyrokinetic system; two basic test cases are presented to illustrate code functionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Vertex Reordering for Real-world Graphs and Applications: An Empirical Evaluation

Vertex reordering is a way to improve locality in graph computations. Given an input (or ``natural'') order, reordering aims to compute an alternate permutation of the vertices that is aimed at maximizing a locality-based objective. Given decades of research on this topic, there are tens of graph reordering schemes, and there are also several linear arrangement ``gap'' measures for treatment as objectives. However, a comprehensive empirical analysis of the efficacy of the ordering schemes against the different gap measures, and against real-world applications is currently lacking. In this study, we present an extensive empirical evaluation of up to 11 ordering schemes, taken from different classes of approaches, on a set of 34 real-world graphs emerging from different application domains. Our study is presented in two parts: a) a thorough comparative evaluation of the different ordering schemes on their effectiveness to optimize different linear arrangement gap measures, relevant to preserving locality; and b) extensive evaluation of the impact of the ordering schemes on two real-world, parallel graph applications, namely, community detection and influence maximization. Our studies show a significant divergence among the ordering schemes (up to $40\times$ between the best and the poor) in their effectiveness to reduce the gap measures; and a wide ranging impact of the ordering schemes on various aspects including application runtime (up to $4\times$), memory and cache use, load balancing, and parallel work and efficiency. The comparative study also help reveal the nuances of a parallel environment (compared to serial) on the ordering schemes and their role in optimizing applications.

Barik, Reet↗
DOE OSTI2018

Temporal Decompostion of a Distribution System Quasi-Static Time-Series Simulation

This paper documents the first phase of an investigation into reducing runtimes of complex OpenDSS models through parallelization. As the method seems promising, future work will quantify - and further mitigate - errors arising from this process. In this initial report, we demonstrate how, through the use of temporal decomposition, the run times of a complex distribution-system-level quasi-static time series simulation can be reduced roughly proportional to the level of parallelization. Using this method, the monolithic model runtime of 51 hours was reduced to a minimum of about 90 minutes. As expected, this comes at the expense of control- and voltage-errors at the time-slice boundaries. All evaluations were performed using a real distribution circuit model with the addition of 50 PV systems - representing a mock complex PV impact study. We are able to reduce induced transition errors through the addition of controls initialization, though small errors persist. The time savings with parallelization are so significant that we feel additional investigation to reduce control errors is warranted.

14 SOLAR ENERGY↗
DOE OSTI2019

Machine‐learning‐based predictive control of nonlinear processes. Part II: Computational implementation

Abstract Machine learning is receiving more attention in classical engineering fields, and in particular, recurrent neural networks (RNNs) coupled with ensemble regression tools have demonstrated the capability of modeling nonlinear dynamic processes. In Part I of this two‐article series, the Lyapunov‐based model predictive control (LMPC) method using a single RNN model and an ensemble of RNN models, respectively, was rigorously developed for a general class of nonlinear systems. In the present article, computational implementation issues of this new control method ranging from training of the RNN models, ensemble regression of the RNN models, and parallel computation for accelerating the real‐time model calculations are addressed. Furthermore, a chemical reactor example is used to demonstrate the implementation and effectiveness of these machine‐learning tools in LMPC as well as compare them with standard state‐space model identification tools.

Wu, Zhe↗
DOE OSTI2026

A worldwide climatology of extreme air masses

Extreme temperature events are among the most damaging weather phenomena. In a warming world, more heat extremes and fewer cold extremes are expected in most regions in the future, a trade-off that warrants further understanding of such events. Here, we track and analyze large, persistent areas of hot and cold extreme temperatures in parallel, relative to the location and time of year, to quantify overall regional exposure to extreme temperatures. To accomplish this, we compare the frequencies, movements, trends, and sources/sinks in each type of extreme air mass, calling them extreme cold or extreme hot air masses (ECAMs/EHAMs). For most land regions, ECAMs occur more often than EHAMs, and ECAMs are more common in each hemisphere’s winter, when cold-air advection is strongest and most widespread. Average movement of ECAMs has a stronger equatorward component in winter than in summer, while movement of EHAMs is eastward all year, with less meridional movement than ECAMs. EHAMs have become more common almost everywhere on land, and the reverse is true for ECAMs, with the strongest trends in the northern hemisphere occurring in autumn, especially in the Arctic. The number of EHAMs around the world is increasing at a higher rate (+ 2.32 events/year) than ECAM numbers are decreasing (-1.27 events/year), causing a net increase in extremes, especially in some midlatitude regions. These results help to document the different processes driving hot and cold extremes, and thus the asymmetric and regionally varying trends in frequency for extreme air masses.

Ryan, James M↗
DOE OSTI2018

High-order, linearly stable, partitioned solvers for general multiphysics problems based on implicit–explicit Runge–Kutta schemes

This work introduces a general framework for constructing high-order, linearly stable, partitioned solvers for multiphysics problems from a monolithic implicit–explicit Runge–Kutta (IMEX-RK) discretization of the semi-discrete equations. The generic multiphysics problem is modeled as a system of n systems of partial differential equations where the i th subsystem is coupled to the other subsystems through a coupling term that can depend on the state of all the other subsystems. This coupled system of partial differential equations reduces to a coupled system of ordinary differential equations via the method of lines where an appropriate spatial discretization is applied to each subsystem. The coupled system of ordinary differential equations is taken as a monolithic system and discretized using an IMEX-RK discretization with a specific implicit–explicit decomposition that introduces the concept of a predictor for the coupling term. We propose four coupling predictors that enable the monolithic system to be solved in a partitioned manner, i.e., subsystem-by-subsystem, and preserve the IMEX-RK structure and therefore the design order of accuracy of the monolithic scheme. The four partitioned solvers that result from these predictors are high-order accurate, allow for maximum re-use of existing single-physics software, and two of the four solvers allow the subsystems to be solved in parallel at a given stage and time step. We also analyze the stability of a coupled, linear model problem with a specific coupling structure and show that one of the partitioned solvers achieves unconditional linear stability for this problem, while the others are unconditionally stable only for certain values of the coupling strength. We demonstrate the performance of the proposed partitioned solvers on several classes of multiphysics problems including a simple linear system of ODEs, advection–diffusion–reaction systems, fluid–structure interaction problems, and particle-laden flows, where we verify the design order of the IMEX schemes and study various stability properties.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Performance analysis and implementation details of the Energy Conserving Semi-Implicit Method code (ECsim)

We present in this work the implementation of the Energy Conserving Semi-Implicit Method in a parallel code called ECsim. This new code is a three-dimensional, fully electromagnetic particle in cell (PIC) code. It is written in C/C++ and uses MPI to allow massive parallelization. ECsim is unconditionally stable in time, eliminates the finite grid instability, and has the same cycle scheme as the explicit code with a computational cost comparable to other semi-implicit PIC codes. All these features make it a very valuable tool to address situations which have not been possible to analyze until now with other PIC codes. In this work, we show the details of the algorithm implementation and we study its performance in different systems. ECsim is compared with another semi-implicit PIC code with different time and spectral resolution, showing its ability to address situations where other codes fail.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

MFC 5.0: An exascale many-physics flow solver

Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work MFC 3.0 was made a published, documented, and open-source solver via Bryngelson et al. Comp. Phys. Comm. (2021) with numerous physical features, numerical methods, and scalable infrastructure. MFC 5.0 is a significant update to MFC 3.0, featuring a broad set of well-established and novel physical models and numerical methods, as well as the introduction of GPU and APU (or superchip) acceleration. Here, we exhibit state-of-the-art performance and ideal scaling on the first two exascale supercomputers, OLCF Frontier and LLNL El Capitan. Combined with MFC’s single-accelerator performance, MFC achieves exascale computation in practice, and achieved the largest-to-date public CFD simulation at 200 trillion grid points as a 2025 ACM Gordon Bell Prize finalist. New physical features include the immersed boundary method, N-fluid phase change, Euler–Euler and Euler–Lagrange sub-grid bubble models, fluid-structure interaction, hypo- and hyper-elastic materials, chemically reacting flow, two-material surface tension, magnetohydrodynamics (MHD), and more. Numerical techniques now represent the current state-of-the-art, including general relaxation characteristic boundary conditions, WENO variants, Strang splitting for stiff sub-grid flow features, and low Mach number treatments. Weak scaling to tens of thousands of GPUs on OLCF Summit and Frontier and LLNL El Capitan achieves efficiencies within 5% of ideal to over 90% of their respective system sizes. Strong scaling results for a 16-times increase in device count show parallel efficiencies over 90% on OLCF Frontier. MFC’s software stack has undergone further improvements, including continuous integration, which ensures code resilience and correctness through over 300 regression tests; metaprogramming, which reduces code length while maintaining performance portability; and code generation for computing chemical reactions

Computational fluid dynamics↗
DOE OSTI2026

PyHydroGeophysX: An extensible open-source platform for integrating hydrological models with geophysical measurements

Hydrological models and geophysical measurements are widely used tools for understanding subsurface hydrological processes relevant to water resource management, yet they typically remain disconnected due to technical barriers. We present PyHydroGeophysX, an open-source Python platform bridging this gap by providing standardized interfaces between hydrological modeling software (MODFLOW, ParFlow) and geophysical simulation tools (PyGIMLi, SimPEG). The platform implements bidirectional workflows: translating hydrological outputs into simulated geophysical responses through petrophysical models, and extracting hydrological information from geophysical inversions. Key features include bidirectional workflow modules, configurable petrophysical models, time-lapse inversion with temporal regularization, parallel computing, and mesh utilities for property transfer between geophysical and hydrological grids. The modular architecture of PyHydroGeophysX enables researchers to incorporate additional models and methods, fostering broader adoption of integrated hydrogeophysical approaches. The software is freely available on GitHub and is intended for researchers and practitioners working at the intersection of hydrology and geophysics.

Hydrogeophysics↗
DOE OSTI2022

Rapid Targeted Quantitation of Protein Overexpression with Direct Infusion Shotgun Proteome Analysis (DISPA-PRM)

While much effort has been placed on comprehensive quantitative proteome analysis, certain applications demand measurement of only a few target proteins from complex systems. Traditional approaches to targeted proteomics rely on nano-liquid chromatography (nLC) and targeted mass spectrometry (MS) methods, e.g., parallel reaction monitoring (PRM). However, the time requirement for nLC can limit throughput of targeted proteomics. To achieve rapid and high-throughput targeted methods, here we show that nLC separations can be eliminated and replaced with direct infusion shotgun proteome analysis (DISPA) using high-field asymmetric waveform ion mobility spectrometry (FAIMS) with PRM. We demonstrate application of DISPA-PRM for rapid targeted quantification of bacterial enzymes utilized in the production of biofuels by monitoring temporal expression in 72 metabolically engineered bacterial cultures in under 2.5 hours, with a measured dynamic range >1200-fold. Here, we conclude that DISPA-PRM presents a valuable innovative tool with results comparable to nLC-MS/MS, enabling fast and rapid detection of targeted proteins in complex mixtures.

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

Structure and Dynamics of Three-Dimensional Magnetotail Reconnection

In this study, we have used a global magnetohydrodynamic simulation and embedded particle-in-cell (PIC) simulation to analyze magnetotail reconnection in and near the electron diffusion region (EDR). Results from the magnetohydrodynamic simulation were used to set the initial and boundary conditions for the large-scale implicit PIC simulation. We examined proxies for the EDR (the nongyrotropy of the electron distribution function, slippage, and the nonideal terms in Ohm's law and the work done [J·E'] in the electron frame). The reconnection was well organized by the B x = 0 surface. All of the proxies gave false positive values but together, along with the magnetic field B z component and calculations of magnetic field lines, we were able to locate the EDR. Three of the proxies (the slippage, the nonideal terms in Ohm's law, and agyrotropy) give consistent results in the EDR. The EDR is structured and time dependent. Multiple EDRs aligned roughly parallel to the X axis extended from X ~ -31R E to X ~ -38R E with structure in the Y direction. There are regions with both J·E' < 0 and J·' > 0. Wave-like behavior with a scale of ~0.5R E or 2–3d i develops in the reconnected plasma sheet. The structure is closely related to strong electron flows in the YZ plane and to the density gradient at the outer edge of the plasma sheet. Finally, these results are consistent with expectations for the lower hybrid drift instability coupled with a shear-type instability such as the Kelvin-Helmholtz instability. Similar results were found in a Harris sheet PIC simulation.

79 ASTRONOMY AND ASTROPHYSICS↗