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At least 919 records · Page 51

Exploring Memory Hierarchy to Improve Scientific Data Read Performance, In: 2015 IEEE International Conference on Cluster Computing

Improving read performance is one of the major challenges with speeding up scientific data analytic applications. Utilizing the memory hierarchy is one major line of researches to address the read performance bottleneck. Related methods usually combine solide-state-drives(SSDs) with dynamic random-access memory(DRAM) and/or parallel file system(PFS) to mitigate the speed and space gap between DRAM and PFS. However, these methods are unable to handle key performance issues plaguing SSDs, namely read contention that may cause up to 50% performance reduction. In this paper, we propose a framework that exploits the memory hierarchy resource to address the read contention issues involved with SSDs. The framework employs a general purpose online read algorithm that able to detect and utilize memory hierarchy resource to relieve the problem. To maintain a near optimal operating environment for SSDs, the framework is able to orchastrate data chunks across different memory layers to facilitate the read algorithm. Compared to existing tools, our framework achieves up to 50% read performance improvement when tested on datasets from real-world scientific simulations.

Computer Science↗

National Ignition Facility 192 beam 3w power sensor

NIF requires additional laser diagnostic capabilities to support existing missions and drive performance of the laser to higher powers and energies. There exists a current gap in laser power data on the facility due to the subset of beamlines that are measurement capable. Additionally, as NIF increases the radiation yield on target experiments, the performance of the current laser diagnostic 3w power sensor system has been steadily decreasing. The degradation of the current system is not well understood and needs to be characterized to facilitate any new system design.

42 ENGINEERING↗

Properties of Cu 1–x K x InSe 2 alloys

Adding potassium to Cu(In,Ga)Se 2 absorbers has been shown to enhance photovoltaic power conversion efficiency. To illuminate possible mechanisms for this enhancement and limits to beneficial K incorporation, the properties of Cu 1-x K x InSe 2 (CKIS) thin-film alloys have been studied. Films with K/(K + Cu), or x, from 0 to 1 were grown by co-evaporation, and probed by XRF, EPMA, SEM, XRD, UV-Visible spectroscopy, current-voltage, and TRPL measurements. Composition from in situ quartz crystal and EIES monitoring was well correlated with final film composition. Crystal lattice parameters showed linear dependence on x, indicating complete K incorporation and coherent structural character at all compositions in the <100> and <010> lattice directions, despite the different symmetries of CuInSe 2 and KInSe 2 . The band gap energy showed pronounced bowing with x composition, in excellent agreement with experimental reports and semiconductor theory. Films of Mo/CKIS/Ni were non-ohmic, and increasing x from 0 to 0.58 decreased the apparent CKIS resistivity. Further evidence of decreased CKIS resistivity was observed with photoluminescence response, which increased by about half a decade for x > 0, and indicates increased majority carrier concentration. Minority carrier lifetimes increased by about an order of magnitude for films grown at x = 0.07 and 0.14, relative to CuInSe 2 and x ≥ 0.30. As a result, this is the first report of a Cu-K-In-Se film with >1 at.% K, and the observed property changes at increased x (wider band gap; lower resistivity; increased lifetime) comprise valuable photovoltaic performance-enhancement strategies, suggesting that CKIS alloys have a role to play in future engineering advances.

(Cu,K)InSe2↗

Effect of Gold on the Microstructural Evolution and Integrity of a Sintered Silver Joint

There is a need for next-generation, high-performance power electronic packages and systems employing wide band gap devices to operate at high temperatures in automotive and electric grid applications. Sintered silver joints are currently being evaluated as an alternative to Pb-free solder joints. Of particular interest is the development of joints based on silver paste consisting of nanoscale or micron scale particles that can be processed without the application of an external pressure. Microstructural evolution at the interface of a pressureless sintered silver joint formed between a SiC die with a Ti/Ni/Au metallization and an Active Metal Brazed substrate with Ag metallization at 250 °C was evaluated using Scanning Electron Microscopy, X-ray microanalysis, and X-ray Photo Electron Spectroscopy. Results from Focused Ion Beam cross-sections show that during sintering, the pores in the sintered region close to the Au layer tend to be smaller and are oriented predominantly with their longer dimension oriented parallel to the interface. With further densification, this results in the alignment of small pores parallel to the interface, creating a path for easy crack propagation. Lastly, X-ray microchemical analyses results confirm interdiffusion between Au and Ag and that a region with poor mechanical strength is formed at the edge of this region of interdiffusion.

36 MATERIALS SCIENCE↗

Nanochannel electrodes facilitating interfacial transport for PEM water electrolysis

Proton-exchange membrane water electrolyzers (PEMWEs) are a promising technology for green hydrogen production; however, interfacial transport behaviors are poorly understood, hindering device performance and longevity. Here, we first utilized finite-gap electrolyzer to demonstrate the possibility of proton transfer through water in PEMWEs. The measured high-frequency resistances (HFRs) exhibit a linear trend with increasing gap distance, where extrapolation shows a lower value compared with HFRs in regular zero-gap electrolyzers, indicating that ohmic resistance could be further reduced. We introduce nanochannels to facilitate mass transport, as evidenced by both liquid-fed and vapor-fed electrolysis. Nanochannel electrodes achieve a voltage reduction of 190 mV at 9 A·cm –2 compared with the Ir-PTEs without nanochannels. Furthermore, nanochannel electrodes show negligible degradation through 100,000 accelerated-stress tests and over 2,000 h of operation at 1.8 A·cm –2 with a decay rate of 11.66 μV·h –1 . These results provide new insights into localized transport dynamics for PEMWEs and highlight the significance of interfacial engineering for electrochemical devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Molecular Oxygen Induced in-Gap States in PbS Quantum Dots

Artificial solids composed of semiconductor quantum dots (QDs) are being developed for large-area electronic and optoelectronic applications, but these materials often have defect-induced in-gap states (IGS) of unknown chemical origin. Here we performed scanning probe based spectroscopic analysis and density functional theory calculations to determine the nature of such states and their electronic structure. We found that IGS near the valence band occur frequently in the QDs except when treated with reducing agents. Calculations on various possible defects and chemical spectroscopy revealed that molecular oxygen is most likely at the origin of these IGS. We expect this impurity-induced deep IGS to be a common occurrence in ionic semiconductors, where the intrinsic vacancy defects either do not produce IGS or produce shallow states near band edges. Ionic QDs with surface passivation to block impurity adsorption are thus ideal for high-efficiency optoelectronic device applications.

Chemistry↗

Au 76 (SC 6 H 4 - p -CH 3 ) 42 Square Quantum Platelet: One-Dimensional Growth of Quantum Rods Turns 90 Degrees

The growth pattern of atomically precise nanoclusters (NCs) is of fundamental interest, and the structural effect on their photoluminescence (PL) is important owing to their PL in the second near-infrared (NIR-II) range (900–1700 nm optoelectronically or 1000–1700 nm biologically) that holds great promise for optoelectronic and biomedical applications. Because of the small energy gaps required for NIR-II emission, the PL performance of NIR-II luminophores is largely limited by nonradiative processes. In this work, we discovered a Au 76 (p-MBT) 42 (Au 76 ) (p-MBTH = p-methylbenzenethiol) nanocluster featuring a face-centered cubic (fcc) core in a square shape (edge length: 1 nm). This square quantum platelet can be viewed as a side-facet (010) growth of the Au 52 (p-MBT) 32 (Au 52 ) rod, as opposed to the (001) facet growth. We found that Au 76 exhibits bright emission centered at 970 nm with a PL quantum yield (PLQY) of 30% in solution under ambient conditions, which can be further enhanced to 40% when the solution is deaerated. X-ray crystallography analysis coupled with time-resolved spectroscopy revealed that the nearly doubled PLQY compared to Au 52 (18.3%) was resulted from shorter Au–Au bond lengths in Au 76 (average 2.835 Å) than that in Au 52 (3.04 Å). This work provides important insights into the design of highly luminescent NCs, which are promising for photovoltaics, photocatalysis, and optoelectronic applications.

36 MATERIALS SCIENCE↗

Intergenerational responses of wheat (Triticum aestivum L.) to cerium oxide nanoparticles exposure

The intergenerational impact of engineered nanomaterials in plants is a major knowledge gap in the literature. A soil microcosm study was performed to assess the effects of multi-generational exposure of wheat (Triticum aestivum L.) to cerium oxide nanoparticles (CeO 2 -NPs). Seeds from plants that were exposed to 0, 125, and 500 mg CeO 2 -NPs kg -1 soil (Ce-0, Ce-125 or Ce-500, respectively) in first generation (S1) were cultivated in factorial combinations of Ce-0, Ce-125 or Ce-500 to produce second generation (S2) plants. The factorial combinations for first/second generation treatments in Ce-125 were S1-Ce-0/S2-Ce-0, S1-Ce-0/S2-Ce-125, S1-Ce-125/S2-Ce-0 and S1-Ce-125/S2-Ce-125, and in Ce-500 were S1-Ce-0/S2-Ce-0, S1-Ce-0/S2-Ce-500, S1-Ce-500/S2-Ce-0 and S1-Ce-500/S2-Ce-500. Agronomic, elemental, isotopic, and synchrotron X-ray fluorescence (XRF) and X-ray absorption near-edge spectroscopy (XANES) data were collected on second generation plants. Results showed that plants treated during the first generation only with either Ce-125 or Ce-500 (e.g. S1-Ce-125/S2-Ce-0 or S1-Ce-500/S2-Ce-0) had reduced accumulation of Ce (61 or 50%), Fe (49 or 58%) and Mn (34 or 41%) in roots, and δ 15 N (11 or 8%) in grains compared to the plants not treated in both generations (i.e. S1-Ce-0/S2-Ce-0). Plants treated in both generations with Ce-125 (i.e. S1-Ce-125/S2-Ce-125) produced grains that had lower Mn, Ca, K, Mg and P relative to plants treated in the second generation only (i.e. S1-Ce-0/S2-Ce-125). In addition, synchrotron XRF elemental chemistry maps of soil/plant thin-sections revealed limited transformation of CeO 2 -NPs with no evidence of plant uptake or accumulation. The findings demonstrated that first generation exposure of wheat to CeO 2 -NPs affects the physiology and nutrient profile of the second generation plants. However, the lack of concentration-dependent responses indicate that complex physiological processes are involved which alter uptake and metabolism of CeO 2 -NPs in wheat.

60 APPLIED LIFE SCIENCES↗

Two-dimensional lift-up problem for a rigid porous bed

The present study analytically reinvestigates the two-dimensional lift-up problem for a rigid porous bed that was studied by Mei, Yeung, and Liu [“Lifting of a large object from a porous seabed,” J. Fluid Mech. 152, 203 (1985)]. Mei, Yeung, and Liu proposed a model that treats the bed as a rigid porous medium and performed relevant experiments. In their model, they assumed the gap flow comes from the periphery of the gap, and there is a shear layer in the porous medium; the flow in the gap is described by adhesion approximation [D. J. Acheson, Elementary Fluid Dynamics (Clarendon, Oxford, 1990), pp. 243-245.] and the pore flow by Darcy’s law, and the slip-flow condition proposed by Beavers and Joseph [“Boundary conditions at a naturally permeable wall,” J. Fluid Mech. 30, 197 (1967)] is applied to the bed interface. In this problem, however, the gap flow initially mainly comes from the porous bed, and the shear layer may not exist. Although later the shear effect becomes important, the empirical slip-flow condition might not physically respond to the shear effect, and the existence of the vertical velocity affects the situation so greatly that the slip-flow condition might not be appropriate. In contrast, the present study proposes a more general model for the problem, applying Stokes flow to the gap, the Brinkman equation to the porous medium, and Song and Huang’s [“Laminar poroelastic media flow,” J. Eng. Mech. 126, 358 (2000)] complete interfacial conditions to the bed interface. The exact solution to the problem is found and fits Mei’s experiments well. The breakout phenomenon is examined for different soil beds, mechanics that cannot be illustrated by Mei’s model are revealed, and the theoretical breakout times obtained using Mei’s model and our model are compared. The results show that the proposed model is more compatible with physics and provides results that are more precise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Tunable bandgap in hybrid perovskite CH{sub 3}NH{sub 3}Pb(Br{sub 3−y}X{sub y}) single crystals and photodetector applications

We report the synthesis of CH{sub 3}NH{sub 3}Pb(Br{sub 3−y}X{sub y}) (X=Cl and I) single crystals via a stepwise temperature control approach. High-quality CH{sub 3}NH{sub 3}Pb(Br{sub 3−y}X{sub y}) crystals with a tunable bandgap from 1.92 eV to 2.53 eV have been prepared successfully in this way. And further experiments revealed the influence of halogen content and preparation temperature on the structural and optical properties of these crystals. It is observed that chlorine can lower the critical nucleation energy, which results in crystallizing at lower temperature with the chlorine content increasing, while the nucleation energy increases slowly with increasing iodine content. Moreover, in contrast to Frank–van der Merwe growth with low heating rate, high heating rate leads to a mass of small size single crystals and Stranski-Krastanov growth. The single crystals with tunable band gap and impressive characteristics enable us to fabricate high performance photodetectors for different wavelengths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Understanding and predicting damage and failure at grain boundaries in BCC Ta

Understanding the effect of grain boundaries (GBs) on the deformation and spall behavior is critical to designing materials with tailored failure responses under dynamic loading. This understanding is hampered by the lack of in situ imaging capability with the optimum spatial and temporal resolution during dynamic experiments, as well as by the scarcity of a systematic data set that correlates boundary structure to failure, especially in BCC metals. To fill in this gap in the current understanding, molecular dynamics simulations are performed on a set of 74 bi-crystals in Ta with a [110] symmetric tilt axis. Our results show a correlation between GB misorientation angle and spall strength and also highlight the importance of GB structure itself in determining the spall strength. Specifically, we find a direct correlation between the ability of the GB to plasticity deform through slip/twinning and its spall strength. Additionally, a change in the deformation mechanism from dislocation-meditated to twinning-dominated plasticity is observed as a function of misorientation angles, which results in lowered spall strengths for high-angle GBs.

Chen, J. (ORCID:000000018633229X)↗

Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy

Second-order Møller-Plesset perturbation theory (MP2) often breaks down catastrophically in small-gap systems, leaving much to be desired in its performance for myriad chemical applications such as noncovalent interactions, thermochemistry, and dative bonding in transition metal complexes. This divergence problem has reignited interest in Brillouin-Wigner perturbation theory (BWPT), which is regular at all orders but lacks size consistency and extensivity, severely limiting its application to chemistry. In this work, we propose an alternative partitioning of the Hamiltonian that leads to a regular BWPT perturbation series that, through the second order, is size-extensive, size-consistent (provided its Hartree–Fock reference is also), and orbital invariant. Here, our second-order size-consistent Brillouin-Wigner (BW-s2) approach can describe the exact dissociation limit of H 2 in a minimal basis set, regardless of the spin polarization of the reference orbitals. More broadly, we find that BW-s2 offers improvements relative to MP2 for covalent bond breaking, noncovalent interaction energies, and metal/organic reaction energies, although rivaling coupled-cluster with single and double substitutions for thermochemical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Design and analysis of confirmation experiments

The statistical literature and practitioners have long advocated the use of confirmation experiments as the final stage of a sequence of designed experiments to verify that the optimal operating conditions identified as part of a response surface methodology strategy are attainable and able to achieve the value of the response desired. Yet, until recently there has been a gap between this recommendation and details about how to perform an analysis to quantitatively assess whether the confirmation runs are adequate. Likewise, there has been little in the way of specific recommendations for the number and nature of the confirmation runs that should be performed. In this article, we propose analysis methods to assess agreement between the mean response from previous experiments and the confirmation experiment, and suggest a strategy for the design of confirmation experiments that more fully explores the region around the optimum.

97 MATHEMATICS AND COMPUTING↗

Semimetal–Mott insulator quantum phase transition of the Hubbard model on the honeycomb lattice

We take advantage of recent improvements in the grand canonical hybrid Monte Carlo algorithm, to perform a precision study of the single-particle gap in the hexagonal Hubbard model, with on-site electron-electron interactions. After carefully controlled analyses of the Trotter error, the thermodynamic limit, and finite-size scaling with inverse temperature, we find a critical coupling of U c /κ = 3.834(14) and the critical exponent zν = 1.185(43). Under the assumption that this corresponds to the expected antiferromagnetic Mott transition, we are also able to provide a preliminary estimate β = 1.095(37) for the critical exponent of the order parameter. We consider our findings in view of the SU(2) Gross-Neveu, or chiral Heisenberg, universality class. Here, we also discuss the computational scaling of the hybrid Monte Carlo algorithm, and possible extensions of our work to carbon nanotubes, fullerenes, and topological insulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electron-ion coupling in semiconductors beyond Fermi's Golden Rule [On the electron-ion coupling in semiconductors beyond Fermi's Golden Rule]

In the present study, a theoretical study of electron-phonon (electron-ion) coupling rates in semiconductors driven out of equilibrium is performed. Transient change of optical coefficients reflects the band gap shrinkage in covalently bonded materials, and thus, the heating of atomic lattice. Utilizing this dependence, we test various models of electron-ion coupling. The simulation technique is based on tight-binding molecular dynamics. Our simulations with the dedicated hybrid approach (XTANT) indicate that the widely used Fermi's golden rule can break down describing material excitation on femtosecond time scales. In contrast, dynamical coupling proposed in this work yields a reasonably good agreement of simulation results with available experimental data.

36 MATERIALS SCIENCE↗

Circumventing superexponential runtimes for hard instances of quantum adiabatic optimization

Classical optimization problems can be solved by adiabatically preparing the ground state of a quantum Hamiltonian that encodes the problem. The performance of this approach is determined by the smallest gap encountered during the evolution. Here, we consider the maximum independent set problem, which can be efficiently encoded in the Hamiltonian describing a Rydberg atom array. We present a general construction of instances of the problem for which the minimum gap decays superexponentially with system size, implying a superexponentially large time to solution via adiabatic evolution. The small gap arises from locally independent choices which cause the system to initially evolve and localize into a configuration far from the solution in terms of Hamming distance. We investigate remedies to this problem. Specifically, we show that quantum quenches in these models can exhibit signatures of quantum many-body scars, which in turn, can circumvent the superexponential gaps. By quenching from a suboptimal configuration, states with a larger ground-state overlap can be prepared, illustrating the utility of quantum quenches as an algorithmic tool. Published by the American Physical Society 2024

Schiffer, Benjamin F. (ORCID:0000000189512157)↗

Machine learning defect properties in Cd-based chalcogenides

Impurity energy levels in the band gap can have serious consequences for a semiconductor's performance as a photovoltaic absorber. Data-driven approaches can help accelerate the prediction of point defect properties in common semiconductors, and thus lead to the identification of potential deep lying impurity states. In this work, we use density functional theory (DFT) to compute defect formation energies and charge transition levels of hundreds of impurities in CdX chalcogenide compounds, where X = Te, Se or S. We apply machine learning techniques on the DFT data and develop on-demand predictive models for the formation energy and relevant transition levels of any impurity atom in any site. The trained ML models are general and accurate enough to predict the properties of any possible point defects in any Cd-based chalcogenide, as we prove by testing on a few selected defects in mixed chalcogen compounds CdTe 0.5 Se 0.5 and CdSe 0.5 S 0.5 . The ML framework used in this work can be extended to any class of semiconductors.

density functional theory↗

A Method to Design and Optimize Axial Flow Cyclones for Gas–Liquid Separation

This article provides a detailed design guide, optimization, and performance assessment for air–water separation of an axial flow cyclone. Axial flow cyclones (also known as swirl tube demisters, mist eliminators, or Austin–Write cyclones) have a range of applications in several different industries. This method of gas–liquid separation offers many benefits. Among these are high liquid separation efficiencies (near 99%) and an inline design that allows them to be more easily fitted into existing piping structures. Despite these benefits, there are several design parameters that have not been optimized for performance in wastewater purification applications. This research fills the gap in the literature by quantifying the effect of new design parameters on water collection efficiency, η water collection , and the air bypass efficiency, η air bypass , defined as the ratio of the air mass flowrate exiting through the desired air outlet over the inlet air mass flowrate. A set of wide-ranging experiments were conducted to study the effects of gas–liquid flow rates, tube geometry, and relative injection angles to optimize the water collection and air bypass efficiencies. The water collection efficiency exceeded 99.8% when the liquid streamline came in direct contact with the water drainage exit. An empirical correlation was developed to predict the swirl pitch as a function of the above design parameters. Predictions from the correlation were within 10% of the experimental results. The correlation can be used to design highly efficient in-line gas–liquid separators.

Engineering↗