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At least 1,117 records · Page 62

Optimizing the performance of reactive molecular dynamics simulations for many-core architectures

Reactive molecular dynamics simulations are computationally demanding. Reaching spatial and temporal scales where interesting scientific phenomena can be observed requires efficient and scalable implementations on modern hardware. In this article, we focus on optimizing the performance of the widely used LAMMPS/ReaxC package for many-core architectures. As hybrid parallelism allows better leverage of the increasing on-node parallelism, we adopt thread parallelism in the construction of bonded and nonbonded lists and in the computation of complex ReaxFF interactions. To mitigate the I/O overheads due to large volumes of trajectory data produced and to save users the burden of post-processing, we also develop a novel in situ tool for molecular species analysis. We analyze the performance of the resulting ReaxC-OMP package on two different architectures: (i) Mira, an IBM Blue Gene/Q system and (ii) Cori-II, a Cray XC-40 sytem with Knights Landing processors. For Pentaerythritol tetranitrate (PETN) systems of sizes ranging from 32 thousand to 16.6 million particles, we observe speedups in the range of 1.5-4.5x. We observe sustained performance improvements for up to 262,144 cores (1,048,576 processes) of Mira and a weak scaling efficiency of 91.5% in large simulations containing 16.6 million particles. Finally, the in situ molecular species analysis tool incurs only insignificant overheads across various system sizes and runs configurations.

97 MATHEMATICS AND COMPUTING↗

Reconstruction for Liquid Argon TPC Neutrino Detectors Using Parallel Architectures [Slides]

Neutrinos are particles that interact rarely, so identifying them requires large detectors which produce lots of data. Processing this data with the computing power available is becoming more difficult as the detectors increase in size to reach their physics goals. In liquid argon time projection chambers (TPCs) the charged particles from neutrino interactions produce ionization electrons which drift in an electric field towards a series of collection wires, and the signal on the wires is used to reconstruct the interaction. The MicroBooNE detector currently collecting data at Fermilab has 8000 wires, and planned future experiments like DUNE will have 100 times more, which means that the time required to reconstruct an event will scale accordingly. Modernization of liquid argon TPC reconstruction code, including vectorization, parallelization and code portability to GPUs, will help to mitigate these challenges. The liquid argon TPC hit finding algorithm within the L arSoft framework used across multiple experiments has been vectorized and parallelized. This increases the speed of the algorithm on the order of ten times within a stand alone version on Intel architectures. This new version has been incorporated back into LarSoft so that it can be generally used. These methods will also be applied to other low level reconstruction of the wire signals such as the deconvolution. The applications and performance of this modernized liquid argon TPC wire reconstruction will be presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Scorpius Beam Physics Overview and a Few Remaining Concerns [Slides]

With so many new faces on board, I thought to take the opportunity to review some of the many beam physics issues that might cause problems after Scorpius is built and accelerating electron beams. Mitigation measures for all of these have been incorporated in the Scorpius design, wherever possible. In this talk, I’ll quickly review the physics issues that I feel are most problematic for Scorpius, based on my own experience, and that documented by other workers in the field of linear induction accelerators.

43 PARTICLE ACCELERATORS↗

Activities on Space Debris in U.S.

In the U.S. space debris activities are addressed at all government levels, from the Executive Office of the President to the individual federal agencies to specialized centers, laboratories, organizations, and research groups. U.S. Space Policy specifically challenges government agencies to seek to minimize the creation of space debris and to promote debris minimization practices both domestically and internationally. A set of space debris mitigation standard practices has been developed and adopted by relevant US government agencies, and their application by the commercial aerospace community is highly encouraged. A growing number of US government agencies have issued their own space debris mitigation policies, directives, regulations, and standards. Space debris research, including the definition and modeling of the current and future near-Earth space environment and the development of debris protection technologies, is principally conducted by NASA and the Department of Defense. The U.S. Space Surveillance Network continues to provide the most complete and timely characterization of the population of space debris larger than 10 cm. During the past several years major advancements have been achieved in extending this environment definition in LEO to include particles as small as only a few millimeters. The inspection of returned spacecraft surfaces continues to shed light on the even smaller debris population. With improvements in computer technology, new and more capable programs have been and are being developed to solve a number of operational and research problems. Finally, the academic and industrial sectors of the U.S. are also increasing their participation in and contributions to space debris operations and research. The cooperation of satellite and launch vehicle developers and operators is essential to the U.S. objective of promoting the preservation of the space environment for future generations.

Johnson, Nicholas L.↗

Lessons Learned from the Space Shuttle Engine Hydrogen Flow Control Valve Poppet Breakage

The Main Propulsion System (MPS) uses three Flow Control Valves (FCV) to modulate the flow of pressurant hydrogen gas from the Space Shuttle Main Engines (SSME) to the hydrogen External Tank (ET). This maintains pressure in the ullage volume as the liquid level drops, preserving ET structural integrity and assuring the engines receive a sufficient amount of head pressure. On Space Transportation System (STS)-126 (2009), with only a handful of International Space Station (ISS) assembly flights from the end of the Shuttle program, a portion of a single FCV?s poppet head broke off at about a minute and a half after liftoff. The risk of the poppet head failure is that the increased flow area through the FCV could result in excessive gaseous hydrogen flow back to the external tank, which could result in overboard venting of hydrogen ullage pressure. If the hydrogen venting were to occur in first stage (i.e., lower atmosphere), a flammability hazard exists that could lead to catastrophic loss of crew and vehicle. Other failure risks included particle impact damage to MPS downstream hardware. Although the FCV design had been plagued by contamination-related sluggish valve response problems prior to a redesign at STS-80 (1996), contamination was ruled out as the cause of the STS-126 failure. Employing a combination of enhanced hardware inspection and a better understanding of the consequences of a poppet failure, safe flight rationale for subsequent flights (STS-119 and later) was achieved. This paper deals with the technical lessons learned during the investigation and mitigation of this problem at a time when assembly flights were each in the critical path to Space Station success.

Martinez, Hugo E.↗

Large Vehicle Lunar Landing Surface Interaction and In-Situ Resource Based Risk Mitigation: Landing & Launch Pads

A key capability required for the exploration of planetary bodies is the ability to land on the surface. Previous work performed by NASA and other institutions has primarily focused on landing small spacecraft on planetary surfaces and the associated small-to-medium thrusters required for the soft landing. In the case of human exploration—particularly the establishment of long duration exploration and habitation outposts—the ability to land large landers, such as the SpaceX Starship, is necessary. These larger landing systems require the use of more powerful engines, with higher engine exhaust temperatures and higher landing loads. Understanding the excavation of material by the engines, as well as the potential for the landing legs to sink into the subsurface, is key in ensuring reliable and safe landings. A further improvement in landing reliability can be achieved by constructing landing / launch pads, especially with in-situ resources. Some material excavation by the plume is inevitable, leaving at least a portion of the surface scoured and uneven under the lander and ejecting regolith particles and rocks at very high velocities. One possible solution would be to robotically build landing / launch pads (ideally autonomously) at the destination using in-situ materials. In this case, the first one or few landers will need to land on unimproved surfaces at higher risk; however, they would bring the required equipment to build the landing pads with mostly local resources, thus increasing the reliability of safe landing for subsequent larger landers. A number of methods to build in-situ landing and launch pads have already been developed. These methods include no, or some, addition of required binder additives to the local regolith material, different processing approaches and result in varying landing pad strengths. A sub-scale rocket engine plume, was used to simulate some of the conditions of a landing on the Moon to assess the effectiveness of various materials for an in-situ built landing pad, The GO2/GCH4rocket engine fired on a 1m2area coupons of representative pad materials. The results will allow continued development towards materials that satisfy the landing pad properties required for the effective risk reduction and increased reliability for landing people and equipment on the lunar surface. This work contained two parts: (1) computer modeling of a large rocket engine plume interacting with regolith on the Moon, using the Granular Gas Flow Solver (GGFS) provided by CFD Research Corporation as well as other computational fluid dynamics codes (CFD) such as Loci/CHEM. (2) Developing landing/launch pad materials that could be used for in-situ construction on the lunar surface in the future, to mitigate the calculated effects of a large vehicle rocket engine landing and launching on the Moon.

Lunar↗

Large Vehicle Lunar Landing Surface Interaction and In-Situ Resource Based Risk Mitigation: Landing & Launch Pads

A key capability required for the exploration of planetary bodies is the ability to land on the surface. Previous work performed by NASA and other institutions has primarily focused on landing small spacecraft on planetary surfaces and the associated small-to-medium thrusters required for the soft landing. In the case of human exploration—particularly the establishment of long duration exploration and habitation outposts—the ability to land large landers, such as the SpaceX Starship, is necessary. These larger landing systems require the use of more powerful engines, with higher engine exhaust temperatures and higher landing loads. Understanding the excavation of material by the engines, as well as the potential for the landing legs to sink into the subsurface, is key in ensuring reliable and safe landings. A further improvement in landing reliability can be achieved by constructing landing / launch pads, especially with in-situ resources. Some material excavation by the plume is inevitable, leaving at least a portion of the surface scoured and uneven under the lander and ejecting regolith particles and rocks at very high velocities. One possible solution would be to robotically build landing / launch pads (ideally autonomously) at the destination using in-situ materials. In this case, the first one or few landers will need to land on unimproved surfaces at higher risk; however, they would bring the required equipment to build the landing pads with mostly local resources, thus increasing the reliability of safe landing for subsequent larger landers. A number of methods to build in-situ landing and launch pads have already been developed. These methods include no or some addition of required binder additives to the local regolith material, different processing approaches and result in varying landing pad strengths. A sub-scale rocket engine plume, was used to simulate some of the conditions of a landing on the Moon to assess the effectiveness of various materials for an in-situ built landing pad, The GO2/GCH4 rocket engine fired on 1m2 area coupons of representative pad materials. The results will allow continued development towards materials that satisfy the landing pad properties required for the effective risk reduction and increased reliability for landing people and equipment on the lunar surface. This work contained two parts: (1) computer modeling of a large rocket engine plume interacting with regolith on the Moon, using the Granular Gas Flow Solver (GGFS) provided by CFD Research Corporation as well as other computational fluid dynamics codes (CFD) such as Loci/CHEM. (2) Developing landing/launch pad materials that could be used for in-situ construction on the lunar surface in the future, to mitigate the calculated effects of a large vehicle rocket engine landing and launching on the Moon. The resulting computed values of plume impingement surface temperature, stagnation pressure, gas velocity, shear stress and heat flux were then matched as closely as possible in the Earth’s atmosphere in a sub-scale rocket engine GO2/CH4 test which was provided by Masten Space Systems in Mojave, California. The rocket engine was mounted on a test stand with vertical translation capabilities so that the landing operations of a lander could be simulated (Figure 1).The pad materials test coupons were placed at the surface of a large bin containing simulated lunar basalt regolith and subjected to a test firing as shown in Figure 2. The results of this testing will be presented with related findings, analysis and discussion.

Plume Surface Interaction↗

Active Dust Mitigation Technology for Thermal Radiators for Lunar Exploration

Dust accumulation on thermal radiator surfaces planned for lunar exploration will significantly reduce their efficiency. Evidence from the Apollo missions shows that an insulating layer of dust accumulated on radiator surfaces could not be removed and caused serious thermal control problems. Temperatures measured at different locations in the magnetometer on Apollo 12 were 38 C warmer than expected due to lunar dust accumulation. In this paper, we report on the application of the Electrodynamic Dust Shield (EDS) technology being developed in our NASA laboratory and applied to thermal radiator surfaces. The EDS uses electrostatic and dielectrophoretic forces generated by a grid of electrodes running a 2 micro A electric current to remove dust particles from surfaces. Working prototypes of EDS systems on solar panels and on thermal radiators have been successfully developed and tested at vacuum with clearing efficiencies above 92%. For this work EDS prototypes on flexible and rigid thermal radiators were developed and tested at vacuum.

Calle, C. I.↗

Assessing the role of secondary electron emission on the characteristics of 6-cavity magnetrons with transparent cathode through particle-in-cell simulations

Effects of secondary electron emission (SEE) on the performance of a 6-cavity relativistic magnetron with transparent cathodes are probed through particle-in-cell simulations. Appropriate relations for the secondary electron yield have been developed and used. For comparisons, separate simulations have been performed with- and without electron cascading. Simulation results seem to indicate SEE to be detrimental to the power output due to deviations in the starting trajectories of secondary electrons, and the reduced fraction with synchronized rotational velocity. A higher reduction in output power is predicted with electron cascading, though mode competition was not seen at the 0.65 T field. A possible solution to mitigating SEE in magnetrons for high power microwave applications would be to alter the surface properties of emitting electrodes through irradiation, which can lead to graphitic film formation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Laser-ion acceleration using mixed compositions: Tailoring the target for each species

Particle-in-cell simulations of laser- ion acceleration demonstrate marked discrepancies in the acceleration experienced by the different ion species in complex target compositions, especially when the target becomes relativistically transparent to the pulse during irradiation. Beginning with proton contaminants in a carbon target, we show how the higher charge-to-mass ratio of the protons results in species stratification and late-time suppression of the carbon acceleration. The target normal sheath acceleration (TNSA) primarily experienced by the protons can be exploited to mitigate this tamping by using a shaped rear surface of the target, leaving the break-out afterburner-driven carbons to accelerate close to the laser axis and then experience less tamping during a late-time TNSA phase. Here, we then explore preferentially accelerating the lighter species in a mixed composition target, particularly focusing on deuteron beam applications. We examine three different target compositions with the same areal electron density, CD 2 , CH 2 , and 7 LiD, and propose an alternative shaping of the rear surface of 7 LiD to increase the number of high-energy deuterons in the beam.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Performance of the H- Ion Source Supporting 1-MW Beam Operations at SNS

The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory reached 1-MW of beam power in September 2009, and now routinely operates near 1-MW for the production of neutrons. This paper reviews the performance, operational issues, implemented and planned mitigations of the SNS H- ion source to support such high power-level beams with high availability. Some results from R&D activities are also briefly described.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Extending particle tracking capability with Delaunay triangulation

Here, particle tracking, the analysis of individual moving elements in time series of microscopic images, enables burgeoning new applications, but there is need to better resolve conformation and dynamics. Here we describe the advantages of Delaunay triangulation to extend the capabilities of particle tracking in three areas: (1) discriminating irregularly shaped objects, which allows one to track items other than point features; (2) combining time and space to better connect missing frames in trajectories; and (3) identifying shape backbone. To demonstrate the method, specific examples are given, involving analyzing the time-dependent molecular conformations of actin filaments and λ-DNA. The main limitation of this method, shared by all other clustering techniques, is the difficulty to separate objects when they are very close. This can be mitigated by inspecting locally to remove edges that are longer than their neighbors and also edges that link two objects, using methods described here, so that the combination of Delaunay triangulation with edge removal can be robustly applied to processing large data sets. As common software packages, both commercial and open source, can construct Delaunay triangulation on command, the methods described in this paper are both computationally efficient and easy to implement.

36 MATERIALS SCIENCE↗

Nanoscopic strain evolution in single-crystal battery positive electrodes

Single-crystal Ni-rich layered oxides (SC-NMC) with a grain-boundary-free configuration have effectively addressed the long-standing cracking issue of conventional polycrystalline Ni-rich materials (PC-NMC) in lithium-ion batteries, prompting a shift in optimization strategies. However, continued reliance on anisotropic lattice volume change—a well-established failure indicator in PC-NMC—as a metric for understanding strain and guiding compositional design for SC-NMC becomes controversial. Here, in this study, by leveraging multiscale diagnostic techniques, we unravelled the distinct nanoscopic strain evolution in SC-NMC during battery operation, challenging the conventional composition-driven strategies and mechanical degradation indicators used for PC-NMC. Through particle-level chemomechanical analysis, we reveal a decoupling between mechanical stability and lattice volume change in SC-NMC, identifying that structural instability in SC materials is primarily driven by multidimensional lattice distortions induced by kinetics-driven reaction heterogeneity and progressively deactivating chemical phases. Using this mechanical failure mode, we redefine the roles of cobalt and manganese in maintaining mechanical stability. Unlike cobalt’s detrimental role in PC-NMC, we find cobalt to be critical in enhancing the longevity of SC-NMC by mitigating localized strain along the extended diffusion pathway, whereas manganese exacerbates mechanical degradation.

36 MATERIALS SCIENCE↗

Development and Testing of a Radial Halbach Magnetic Bearing

The NASA John H. Glenn Research Center has developed and tested a revolutionary Radial Halbach Magnetic Bearing. The objective of this work is to develop a viable non-contact magnetic bearing utilizing Halbach arrays for all-electric flight, and many other applications. This concept will help reduce harmful emissions, reduce the Nation s dependence on fossil fuels and mitigate many of the concerns and limitations encountered in conventional axial bearings such as bearing wear, leaks, seals and friction loss. The Radial Halbach Magnetic Bearing is inherently stable and requires no active feedback control system or superconductivity as required in many magnetic bearing designs. The Radial Halbach Magnetic Bearing is useful for very high speed applications including turbines, instrumentation, medical applications, manufacturing equipment, and space power systems such as flywheels. Magnetic fields suspend and support a rotor assembly within a stator. Advanced technologies developed for particle accelerators, and currently under development for maglev trains and rocket launchers, served as the basis for this application. Experimental hardware was successfully designed and developed to validate the basic principles and analyses. The report concludes that the implementation of Radial Halbach Magnetic Bearings can provide significant improvements in rotational system performance and reliability.

Eichenberg, Dennis J.↗

Comparative evaluation of analogue front-end designs for the CMS Inner Tracker at the High Luminosity LHC

The CMS Inner Tracker, made of silicon pixel modules, will be entirely replaced prior to the start of the High Luminosity LHC period. One of the crucial components of the new Inner Tracker system is the readout chip, being developed by the RD53 Collaboration, and in particular its analogue front-end, which receives the signal from the sensor and digitizes it. Three different analogue front-ends (Synchronous, Linear, and Differential) were designed and implemented in the RD53A demonstrator chip. A dedicated evaluation program was carried out to select the most suitable design to build a radiation tolerant pixel detector able to sustain high particle rates with high efficiency and a small fraction of spurious pixel hits. The test results showed that all three analogue front-ends presented strong points, but also limitations. The Differential front-end demonstrated very low noise, but the threshold tuning became problematic after irradiation. Moreover, a saturation in the preamplifier feedback loop affected the return of the signal to baseline and thus increased the dead time. The Synchronous front-end showed very good timing performance, but also higher noise. For the Linear front-end all of the parameters were within specification, although this design had the largest time walk. This limitation was addressed and mitigated in an improved design. The analysis of the advantages and disadvantages of the three front-ends in the context of the CMS Inner Tracker operation requirements led to the selection of the improved design Linear front-end for integration in the final CMS readout chip.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Easily Regenerable Solid Adsorbents Based on Polyamines for Carbon Dioxide Capture from the Air

Adsorbents prepared easily by impregnation of fumed silica with polyethylenimine (PEI) are promising candidates for the capture of CO2 directly from the air. These inexpensive adsorbents have high CO2 adsorption capacity at ambient temperature and can be regenerated in repeated cycles under mild conditions. Despite the very low CO2 concentration, they are able to scrub efficiently all CO2 out of the air in the initial hours of the experiments. The influence of parameters such as PEI loading, adsorption and desorption temperature, particle size, and PEI molecular weight on the adsorption behavior were investigated. The mild regeneration temperatures required could allow the use of waste heat available in many industrial processes as well as solar heat. CO2 adsorption from the air has a number of applications. Removal of CO2 from a closed environment, such as a submarine or space vehicles, is essential for life support. The supply of CO2-free air is also critical for alkaline fuel cells and batteries. Direct air capture of CO2 could also help mitigate the rising concerns about atmospheric CO2 concentration and associated climatic changes, while, at the same time, provide the first step for an anthropogenic carbon cycle.

Goeppert, A↗

Study of Interfacial Interactions Using Thing Film Surface Modification: Radiation and Oxidation Effects in Materials

Interfaces play a key role in dictating the long-term stability of materials under the influence of radiation and high temperatures. For example, grain boundaries affect corrosion by way of providing kinetically favorable paths for elemental diffusion, but they can also act as sinks for defects and helium generated during irradiation. Likewise, the retention of high-temperature strength in nanostructured, oxide-dispersion strengthened steels depends strongly on the stoichiometric and physical stability of the (Y, Ti)-oxide particles/matrix interface under radiation and high temperatures. An understanding of these interfacial effects at a fundamental level is important for the development of materials for extreme environments of nuclear reactors. The goal of this project is to develop an understanding stability of interfaces by depositing thin films of materials on substrates followed by ion irradiation of the film-substrate system at elevated temperatures followed by post-irradiation oxidation treatments. Specifically, the research will be performed by depositing thin films of yttrium and titanium (~500 nm) on Fe-12%Cr binary alloy substrate. Y and Ti have been selected as thin-film materials because they form highly stable protective oxides layers. The Fe-12%Cr binary alloy has been selected because it is representative of ferritic steels that are widely used in nuclear systems. The absence of other alloying elements in this binary alloy would allow for a clearer examination of structures and compositions that evolve during high-temperature irradiations and oxidation treatments. The research is divided into four specific tasks: (1) sputter deposition of 500 nm thick films of Y and Ti on Fe-12%Cr alloy substrates, (2) ion irradiation of the film-substrate system with 2MeV protons to a dose of 2 dpa at temperatures of 300°C, 500°C, and 700°C, (3) oxidation of as-deposited and ion-irradiated samples in a controlled oxygen environment at 500°C and 700°C, (4) multi-scale computational modeling involving first- principle molecular dynamics (FPMD) and coarse-grained dissipative particle dynamics (DPD) approaches to develop theories underlying the evolution and stability of structures and phases. Samples from Tasks 1 to 3 (above) will be rigorously characterized and analyzed using scanning electron microscopy, Auger electron microscopy, x-ray diffraction, Rutherford back scatter spectroscopy, and transmission electron microscopy. Expected outcomes of the experimental work include a quantitative understanding film-substrate interface mixing, evolution of defects and other phases at the interface, interaction of interfaces with defects, and the ability of the Y and Ti films to mitigate irradiation-assisted oxidation.The aforementioned experimental work will be closely coupled with multi-scale molecular dynamics (MD) modeling to understand the reactions at the surface, the transport of oxidant through the thin film, and the stabilities of the deposited thin films under radiation and oxidation. Simulations of materials property changes under conditions of radiation and oxidation require multiple size domains and a different simulation scheme for each of these domains. This will be achieved by coupling the FPMD and coarse-grained kinetic Monte Carlo (KMC). This will enable the comparison of the results of each simulation approach with the experimental results.

36 MATERIALS SCIENCE↗

Development and Testing of an Axial Halbach Magnetic Bearing

The NASA Glenn Research Center has developed and tested a revolutionary Axial Halbach Magnetic Bearing. The objective of this work is to develop a viable non-contact magnetic thrust bearing utilizing Halbach arrays for all-electric flight, and many other applications. This concept will help to reduce harmful emissions, reduce the Nation s dependence on fossil fuels and mitigate many of the concerns and limitations encountered in conventional axial bearings such as bearing wear, leaks, seals and friction loss. The Axial Halbach Magnetic Bearing is inherently stable and requires no active feedback control system or superconductivity as required in many magnetic bearing designs. The Axial Halbach Magnetic Bearing is useful for very high speed applications including turbines, instrumentation, medical systems, computer memory systems, and space power systems such as flywheels. Magnetic fields suspend and support a rotor assembly within a stator. Advanced technologies developed for particle accelerators, and currently under development for maglev trains and rocket launchers, served as the basis for this application. Experimental hardware was successfully designed and developed to validate the basic principles and analyses. The report concludes that the implementation of Axial Halbach Magnetic Bearings can provide significant improvements in rotational system performance and reliability.

Eichenberg, Dennis J.↗