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At least 829 records · Page 46

Modeled sensitivity of multi-MA accelerator performance to electrode contaminant inventory

Significant particle-in-cell code development has enabled simulations of power flow in multi-MA accelerators to include the desorption of surface contaminants, their ionization into surface plasmas, and the impact of these plasmas on efficiency. The simulations base desorption on an Arrhenius equation, whose most significant unknown is the surface contaminant inventory. The sensitivity of power-flow simulations to this inventory is studied here using Sandia National Laboratories' Z accelerator with a 7-nH MagLIF load [Phys. Plasmas 17, 056303 (2010)]. Simulations are conducted in 3D cylindrical coordinates for the current-adder, or “convolute,” region of Z and in 2D for the final feed only. Simulated contaminant inventories are varied from 1 to 32 monolayers (MLs) in 2D, and 2 to 4 ML in 3D. The results reveal sensitivities to the local ratio of E/B⁠. The high B-field, low E-field region near the short-circuit load is insensitive to the contaminant inventory, where assumed values of 4–32 ML change the load current by ≤ 2%, and agree with experiment to within 2% at peak current. A 1-ML value is the outlier, increasing the load current by 5%, but still within measurement uncertainty. In contrast, the relatively higher E-field, lower B-field convolute region has slower contaminant desorption and higher-magnitude E-field penetration of the surface plasmas. The current loss in the convolute region does increase with contaminant inventory. The loss assuming 4 ML is 12% larger than for 2 ML, with 4 ML being the better match to experiment.

Arrhenius equation↗

Mechanism of Peptide Agonist Binding in CXCR4 Chemokine Receptor

Chemokine receptors are key G-protein-coupled receptors (GPCRs) that control cell migration in immune system responses, development of cardiovascular and central nervous systems, and numerous diseases. In particular, the CXCR4 chemokine receptor promotes metastasis, tumor growth and angiogenesis in cancers. CXCR4 is also used as one of the two co-receptors for T-tropic HIV-1 entry into host cells. Therefore, CXCR4 serves as an important therapeutic target for treating cancers and HIV infection. Apart from the CXCL12 endogenous peptide agonist, previous studies suggested that the first 17 amino acids of CXCL12 are sufficient to activate CXCR4. Two 17-residue peptides with positions 1–4 mutated to RSVM and ASLW functioned as super and partial agonists of CXCR4, respectively. However, the mechanism of peptide agonist binding in CXCR4 remains unclear. Here, we have investigated this mechanism through all-atom simulations using a novel Peptide Gaussian accelerated molecular dynamics (Pep-GaMD) method. The Pep-GaMD simulations have allowed us to explore representative binding conformations of each peptide and identify critical low-energy states of CXCR4 activated by the super versus partial peptide agonists. Our simulations have provided important mechanistic insights into peptide agonist binding in CXCR4, which are expected to facilitate rational design of new peptide modulators of CXCR4 and other chemokine receptors.

59 BASIC BIOLOGICAL SCIENCES↗

ON COSMIC-RAY PRODUCTION EFFICIENCY AT SU0PERNOVA REMNANT SHOCKS PROPAGATING INTO REALISTIC DIFFUSE INTERSTELLAR MEDIUM

Using three-dimensional magnetohydrodynamics simulations, we show that the efficiency of cosmic-ray (CR) production in supernova remnants is over-predicted if it could be estimated based on proper motion measurements of Hα filaments in combination with shock-jump conditions. Density fluctuations of the upstream medium cause shock waves to be rippled and oblique almost everywhere. The kinetic energy of the shock wave is transferred into downstream turbulence as well as thermal energy related to the shock velocity component normal to the shock surface. Our synthetic observation shows that the CR acceleration efficiency, as estimated from a lower downstream plasma temperature, is overestimated by 10%–40% because a rippled shock does not immediately dissipate all of the upstream kinetic energy.

79 ASTRONOMY AND ASTROPHYSICS↗

Parameterized anomalous transport model for current-carrying collisionless plasmas in pulsed power inertial confinement fusion

Current delivery in pulsed power inertial confinement fusion is influenced by collisionless current-carrying microturbulent plasmas, which are sourced from electrode surfaces. In this setting, the lower hybrid drift instability—triggered by plasma acceleration—is a leading candidate driver of difficult-to-predict momentum and energy transport. To characterize the nonlinear state of the microturbulent plasma, a parameterized anomalous transport model is developed for the instability, with analytic formulas for anomalous collision frequency, resistivity, and species heating rates. The formulas are expressed in terms of linear-theory variables and four dimensionless parameters that characterize the macroscopic plasma state. The model is built on linear theory analysis, power law analysis, and quasilinear theory analysis, and is validated using a series of nonlinear continuum kinetic Vlasov–Poisson simulations. The theoretical and computational investigation demonstrates that the anomalous collision frequency associated with the instability can be reliably approximated, within about a factor of five or better, by the unscaled linear theory growth rate of the fastest-growing wavenumber mode. This finding enables efficient calculation of anomalous resistivity and species heating rates over a wide range of plasma conditions, resulting in improved predictive capabilities.

Complex functions↗

Simulation Study Using an Injection Phase-locked Magnetron as an Alternative Source for SRF Accelerators

As a drop-in replacement for the CEBAF CW klystron system, a 1497 MHz, CW-type high-efficiency magnetron using injection phase lock and amplitude variation is attractive. Amplitude control using magnetic field trimming and anode voltage modulation has been studied using analytical models and MATLAB/Simulink simulations. Since the 1497 MHz magnetron has not been built yet, previously measured characteristics of a 2.45GHz cooker magnetron are used as reference. The results of linear responses to the amplitude and phase control of a superconducting RF (SRF) cavity, and the expected overall benefit for the current CEBAF and future MEIC RF systems are presented in this paper.

43 PARTICLE ACCELERATORS↗

An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package

Collective variable (CV)-based enhanced sampling techniques are widely used today for accelerating barrier-crossing events in molecular simulations. A class of these methods, which includes temperature accelerated molecular dynamics (TAMD)/driven-adiabatic free energy dynamics (d-AFED), unified free energy dynamics (UFED), and temperature accelerated sliced sampling (TASS), uses an extended variable formalism to achieve quick exploration of conformational space. These techniques are powerful, as they enhance the sampling of a large number of CVs simultaneously compared to other techniques. Extended variables are kept at a much higher temperature than the physical temperature by ensuring adiabatic separation between the extended and physical subsystems and employing rigorous thermostatting. Here, in this work, we present a computational platform to perform extended phase space enhanced sampling simulations using the open-source molecular dynamics engine OpenMM. The implementation allows users to have interoperability of sampling techniques, as well as employ state-of-the-art thermostats and multiple time-stepping. This work also presents protocols for determining the critical parameters and procedures for reconstructing high-dimensional free energy surfaces. As a demonstration, we present simulation results on the high dimensional conformational landscapes of the alanine tripeptide in vacuo, tetra-N-methylglycine (tetra-sarcosine) peptoid in implicit solvent, and the Trp-cage mini protein in explicit water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Radiation feedback in ULIRGs: are photons movers and shakers?

We perform multidimensional radiation hydrodynamics simulations to study the impact of radiation forces on atmospheres composed of dust and gas. Our setup closely follows that of Krumholz and Thompson, assuming that dust and gas are well-coupled and that the radiation field is characterized by blackbodies with temperatures ≳ 80 K, as might be found in ultraluminous infrared galaxies (ULIRGs). In agreement with previous work, we find that Rayleigh-Taylor instabilities develop in radiation supported atmospheres, leading to inhomogeneities that limit momentum exchange between radiation and dusty gas, and eventually providing a near balance of the radiation and gravitational forces. However, the evolution of the velocity and spatial distributions of the gas differs significantly from previous work, which utilized a less accurate flux-limited diffusion (FLD) method. Our variable Eddington tensor simulations show continuous net acceleration of the gas and never reach a steady state. In contrast, our FLD results show little net acceleration of the gas and settle into a quasi-steady, turbulent state with low velocity dispersion. The discrepancies result primarily from the inability of FLD to properly model the variation of the radiation field around structures that are less than a few optical depths across. We consider the effect of varying the optical depth and study the differences between two-dimensional and three-dimensional runs. We conclude that radiation feedback remains a plausible mechanism for driving high-Mach number turbulence in ULIRGs with sufficiently high optical depths. We discuss implications for observed systems and galactic-scale numerical simulations of feedback.

79 ASTRONOMY AND ASTROPHYSICS↗

Regional-scale fault-to-structure earthquake simulations with the EQSIM framework: Workflow maturation and computational performance on GPU-accelerated exascale platforms

Continuous advancements in scientific and engineering understanding of earthquake phenomena, combined with the associated development of representative physics-based models, is providing a foundation for high-performance, fault-to-structure earthquake simulations. However, regional-scale applications of high-performance models have been challenged by the computational requirements at the resolutions required for engineering risk assessments. The EarthQuake SIMulation (EQSIM) framework, a software application development under the US Department of Energy (DOE) Exascale Computing Project, is focused on overcoming the existing computational barriers and enabling routine regional-scale simulations at resolutions relevant to a breadth of engineered systems. This multidisciplinary software development—drawing upon expertise in geophysics, engineering, applied math and computer science—is preparing the advanced computational workflow necessary to fully exploit the DOE’s exaflop computer platforms coming online in the 2023 to 2024 timeframe. Achievement of the computational performance required for high-resolution regional models containing upward of hundreds of billions to trillions of model grid points requires numerical efficiency in every phase of a regional simulation. This includes run time start-up and regional model generation, effective distribution of the computational workload across thousands of computer nodes, efficient coupling of regional geophysics and local engineering models, and application-tailored highly efficient transfer, storage, and interrogation of very large volumes of simulation data. This article summarizes the most recent advancements and refinements incorporated in the workflow design for the EQSIM integrated fault-to-structure framework, which are based on extensive numerical testing across multiple graphics processing unit (GPU)-accelerated platforms, and demonstrates the computational performance achieved on the world’s first exaflop computer platform through representative regional-scale earthquake simulations for the San Francisco Bay Area in California, USA.

58 GEOSCIENCES↗

Monte Carlo simulation methods in moment-based scale-bridging algorithms for thermal radiative-transfer problems

We present a moment-based acceleration algorithm applied to Monte Carlo simulation of thermal radiative-transfer problems. Our acceleration algorithm employs a continuum system of moments to accelerate convergence of stiff absorption–emission physics. The combination of energy-conserving tallies and the use of an asymptotic approximation in optically thick regions remedy the difficulties of local energy conservation and mitigation of statistical noise in such regions. We demonstrate the efficiency and accuracy of the developed method. We also compare directly to the standard linearization-based method of Fleck and Cummings [1]. A factor of 40 reduction in total computational time is achieved with the new algorithm for an equivalent (or more accurate) solution as compared with the Fleck–Cummings algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Feedback-based quantum algorithm inspired by counterdiabatic driving

In recent quantum algorithmic developments, a feedback-based approach has shown promise for preparing quantum many-body system ground states and solving combinatorial optimization problems. This method utilizes quantum Lyapunov control to iteratively construct quantum circuits. Here, we propose a substantial enhancement by implementing a protocol that uses ideas from quantum Lyapunov control and the counterdiabatic driving protocol, a key concept from quantum adiabaticity. Our approach introduces an additional control field inspired by counterdiabatic driving. We apply our algorithm to prepare ground states in one-dimensional quantum Ising spin chains. Comprehensive simulations demonstrate a remarkable acceleration in population transfer to low-energy states within a significantly reduced time frame compared to conventional feedback-based quantum algorithms. This acceleration translates to a reduced quantum circuit depth, a critical metric for potential quantum computer implementation. We validate our algorithm on the IBM cloud computer, highlighting its efficacy in expediting quantum computations for many-body systems and combinatorial optimization problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quantitative Evaluation of Radial Diffusion and Local Acceleration Processes During GEM Challenge Events

We simulate the radiation belt electron flux enhancements during selected Geospace Environment Modeling (GEM) challenge events to quantitatively compare the major processes involved in relativistic electron acceleration under different conditions. Van Allen Probes observed significant electron flux enhancement during both the storm time of 17–18 March 2013 and non–storm time of 19–20 September 2013, but the distributions of plasma waves and energetic electrons for the two events were dramatically different. During 17–18 March 2013, the SYM-H minimum reached -130 nT, intense chorus waves (peak B w ~140 pT) occurred at 3.5 < L < 5.5, and several hundred keV to several MeV electron fluxes increased by ~2 orders of magnitude mostly at 3.5 < L < 5.5. During 19–20 September 2013, the SYM-H remained higher than -30 nT, modestly intense chorus waves (peak B w ~80 pT) occurred at L > 5.5, and electron fluxes at energies up to 3 MeV increased by a factor of ~5 at L > 5.5. The two electron flux enhancement events were simulated using the available wave distribution and diffusion coefficients from the GEM focus group Quantitative Assessment of Radiation Belt Modeling. By comparing the individual roles of local electron heating and radial transport, our simulation indicates that resonant interaction with chorus waves is the dominant process that accounts for the electron flux enhancement during the storm time event particularly near the flux peak locations, while radial diffusion by ultralow-frequency waves plays a dominant role in the enhancement during the non–storm time event. Incorporation of both processes reasonably reproduces the observed location and magnitude of electron flux enhancement.

58 GEOSCIENCES↗

Experimental Technetium Release from Simulated Salt-stone Cementitious Waste Form - 18419

Experiments are being conducted to evaluate the early release of technetium (Tc) from fresh salt-stone waste forms using dynamic flow-through tests. Salt-stone is a chemically reducing, grout-based waste form used by the U.S. Department of Energy (DOE) to dispose of low-activity salt solutions arising from high-level radioactive waste tank closure activities at the Savannah River Site (SRS). A key safety function of salt-stone is maintaining a low-flow, chemically reducing environment that will attenuate the release of redox-sensitive radioelements such as Tc. Salt-stone also provides a physical barrier due to its low intrinsic permeability, which limits both water and oxygen ingress. These release experiments, conducted to support the U.S. Nuclear Regulatory Commission's monitoring role during tank closure, are designed to provide independent information on how well salt-stone will perform its safety function. The dynamic leach tests were conducted in a Hassler-type core-holder permeameter system that allows an accelerated flow rate of simulated SRS groundwater through an intact cylinder of salt-stone spiked with Tc-99 at a concentration of approximately 2,100 Bq/g (3 ppm). The first salt-stone specimen to be tested (Specimen 2) was prepared with Grade 100 ground granulated blast-furnace slag and aged for 119 days in a temperature-controlled, low-oxygen, high-humidity environment. Before test completion, 9.5 pore volumes (PV) of simulated SRS groundwater were passed through the salt-stone cylinder. After a few PV, apparent saturated hydraulic conductivity (K{sub sat}) values calculated from flow data reached a steady-state value of approximately 1.0 x 10{sup -9} cm/s, which is within the range of previously reported data. Tc-99 concentrations in leachate peaked early during the leach test at 2.0 x 10{sup -7} M and then declined to approximately 4 x 10{sup -8} M after 9.5 PV. The leachate Tc-99 concentration after elution of 9.5 PV is broadly consistent with a Tc solution concentration controlled by the solubility of reduced Tc solids. The range of Tc-99 concentrations is similar to the range reported for a column test that was sponsored by DOE, but the time pattern of release differs. The second salt-stone specimen tested (Specimen 3) was aged for 372 days and it further differed from the first specimen in that its Grade 100 slag component had been finely ground using a mortar and pestle in an attempt to make it more reactive. This second test yielded Tc release behavior broadly similar to that observed during the first test, except that the early Tc peak (at 1.2 x 10{sup -6} M) was six times higher and the concentration after 6.7 PV (8.8 x 10{sup -8} M) was approximately two times higher than in the first test. In addition, the steady-state K{sub sat} was an order of magnitude lower than that of the first specimen. During the second test, the injection pump was intentionally turned off for a period of 11 days (i.e., approximate residence time for 1 PV) and a Tc spike was observed when pumping resumed, suggesting that longer residence times may promote higher Tc effluent concentrations. During a second intentional shut-down of the pump for 25 days (approximate residence time for 2 PV), another Tc spike was observed. An unplanned excursion to higher confining pressure physically affected the specimen, temporarily lowering the apparent K{sub sat} followed by a subsequent increase in both K{sub sat} and Tc effluent concentration. One hypothesis is that the transient spike in confining pressure and resulting salt-stone compression and later decompression may have induced Tc release from otherwise inactive pores. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

High-energy-density plasma in femtosecond-laser-irradiated nanowire-array targets for nuclear reactions

In this work, the high-energy-density plasmas (HEDP) evolved from joule-class-femtosecond-laser-irradiated nanowire-array (NWA) targets were numerically and experimentally studied. The results of particle-in-cell simulations indicate that ions accelerated in the sheath field around the surfaces of the nanowires are eventually confined in a plasma, contributing most to the high energy densities. The protons emitted from the front surfaces of the NWA targets provide rich information about the interactions that occur. We give the electron and ion energy densities for broad target parameter ranges. The ion energy densities from NWA targets were found to be an order of magnitude higher than those from planar targets, and the volume of the HEDP was several-fold greater. At optimal target parameters, 8% of the laser energy can be converted to confined protons, and this results in ion energy densities at the GJ/cm 3 level. In the experiments, the measured energy of the emitted protons reached 4 MeV, and the changes in energy with the NWA’s parameters were found to fit the simulation results well. Experimental measurements of neutrons from 2 H(d,n) 3 He fusion with a yield of (24 ± 18) × 10 6 /J from deuterated polyethylene NWA targets also confirmed these results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Recursive Factorization of the Inverse Overlap Matrix in Linear Scaling Quantum Molecular Dynamics Simulations

We present a reduced complexity algorithm to compute the inverse overlap factors required to solve the generalized eigenvalue problem in a quantum-based molecular dynamics (MD) simulation. Our method is based on the recursive iterative re nement of an initial guess Z of the inverse overlap matrix S. The initial guess of Z is obtained beforehand either by using an approximate divide and conquer technique or dynamically, propagated within an extended Lagrangian dynamics from previous MD time steps. With this formulation, we achieve long-term stability and energy conservation even under incomplete approximate iterative re nement of Z. Linear scaling performance is obtained using numerically thresholded sparse matrix algebra based on the ELLPACK-R sparse matrix data format, which also enables e cient shared memory parallelization. As we show in this article using selfconsistent density functional based tight-binding MD, our approach is faster than conventional methods based on the direct diagonalization of the overlap matrix S for systems as small as a few hundred atoms, substantially accelerating quantum-based simulations even for molecular structures of intermediate size. For a 4,158 atom water-solvated polyalanine system we nd an average speedup factor of 122 for the computation of Z in each MD step.

36 MATERIALS SCIENCE↗

Energy boost in laser wakefield accelerators using sharp density transitions

The energy gain in laser wakefield accelerators is limited by dephasing between the driving laser pulse and the highly relativistic electrons in its wake. Since this phase depends on both the driver and the cavity length, the effects of dephasing can be mitigated with appropriate tailoring of the plasma density along propagation. Preceding studies have discussed the prospects of continuous phase-locking in the linear wakefield regime. However, most experiments are performed in the highly non-linear regime and rely on self-guiding of the laser pulse. Due to the complexity of the driver evolution in this regime, it is much more difficult to achieve phase locking. As an alternative, we study the scenario of rapid rephasing in sharp density transitions, as was recently demonstrated experimentally. Starting from a phenomenological model, we deduce expressions for the electron energy gain in such density profiles. The results are in accordance with particle-in-cell simulations, and we present gain estimations for single and multiple stages of rephasing.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Corrosion impact of reductant on DWPF and downstream facilities

Glycolic acid is being evaluated as an alternate reductant in the preparation of high level waste for the Defense Waste Processing Facility (DWPF) at the Savannah River Site (SRS). During processing, the glycolic acid is not completely consumed and small quantities of the glycolate anion are carried forward to other high level waste (HLW) facilities. The impact of the glycolate anion on the corrosion of the materials of construction throughout the waste processing system has not been previously evaluated. A literature review had revealed that corrosion data in glycolate-bearing solution applicable to SRS systems were not available. Therefore, testing was recommended to evaluate the materials of construction of vessels, piping and components within DWPF and downstream facilities. The testing, conducted in non-radioactive simulants, consisted of both accelerated tests (electrochemical and hot-wall) with coupons in laboratory vessels and prototypical tests with coupons immersed in scale-up and mock-up test systems. Eight waste or process streams were identified in which the glycolate anion might impact the performance of the materials of construction. These streams were 70% glycolic acid (DWPF feed vessels and piping), SRAT/SME supernate (Chemical Processing Cell (CPC) vessels and piping), DWPF acidic recycle (DWPF condenser and recycle tanks and piping), basic concentrated recycle (HLW tanks, evaporators, and transfer lines), salt processing (ARP, MCU, and Saltstone tanks and piping), boric acid (MCU separators), and dilute waste (HLW evaporator condensate tanks and transfer line and ETF components). For each stream, high temperature limits and worst-case glycolate concentrations were identified for performing the recommended tests. Test solution chemistries were generally based on analytical results of actual waste samples taken from the various process facilities or of prototypical simulants produced in the laboratory. The materials of construction for most vessels, components and piping were not impacted with the presence of glycolic acid or the impact is not expected to affect the service life. However, the presence of the glycolate anion was found to affect corrosion susceptibility of some materials of construction in the DWPF and downstream facilities, especially at elevated temperatures. The following table summarizes the results of the electrochemical and hot wall testing and indicates expected performance in service with the glycolate anion present.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Impacts of electrode coating irregularities on polymer electrolyte membrane fuel cell lifetime using quasi in-situ infrared thermography and accelerated stress testing

In-line quality control diagnostics for roll-to-roll (R2R) manufacturing techniques will play a key role in the future commercialization of the polymer electrolyte membrane fuel cell (PEMFC) used in automotive applications. These diagnostics monitor the fabrication of the membrane electrode assembly (MEA), which detect and flag any non-uniformity that may potentially harm PEMFC performance and/or lifetime. This will require quantitative thresholds and a clear distinction between harmful defects and harmless coating irregularities. Thus, novel fuel cell hardware with quasi in-situ infrared (IR) thermography capabilities is utilized to understand how bare spots in the cathode electrode impact MEA lifetime. An accelerated stress test (AST) simulates chemical and mechanical degradation modes seen in vehicular operation. The actual open circuit voltage and rate of change of this voltage are used as in-situ indicators for MEA failure, enabling capture of the progression of failure point development. Bare spot coating irregularities located at the center of the electrode were found to have no impact on MEA lifetime when compared to a pristine MEA. However, MEA lifetime was found to be considerably shortened when these same irregularities are located at the cathode inlet and, especially, the anode inlet regions of the fuel cell.

36 MATERIALS SCIENCE↗

Formation and nonlinear dynamics of the squeezed state of a helical electron beam with additional deceleration

Results of numerical simulations and analysis of the formation and nonlinear dynamics of the squeezed state of a helical electron beam in a vircator with a magnetron injection gun as an electron source and with additional electron deceleration are presented. The ranges of control parameters where the squeezed state can form in such a system are revealed, and specific features of the system dynamics are analyzed. It is shown that the formation of a squeezed state of a nonrelativistic helical electron beam in a system with electron deceleration is accompanied by low-frequency longitudinal dynamics of the space charge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗