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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Enabling AI-Accelerated Multiscale Modeling of Thrombogenesis at Millisecond and Molecular Resolutions on Supercomputers

We report the first congruent integration of HPC, AI, and multiscale modeling (MSM) for solving a mainstream biomechanical problem of thrombogenesis involving 6 million particles at record molecular-scale resolutions in space and at simulation rates of milliseconds per day. The two supercomputers, the IBM Summit-like AiMOS and our University’s SeaWulf, are used for scalability analysis of, and production runs with, the LAMMPS with our customization and AI augmentation and they attained optimal simulation speeds of 3,077 µs/day and 266 µs/day respectively. The long-time and large scales simulations enable the first study of the integrated platelet flowing, flipping, aggregating dynamics in one dynamically-coupled production run. The platelets’ angular and translational speeds, membrane particles’ speeds, and the membrane stress distributions are presented for the analysis of platelets’ aggregations.

Zhu, Yicong↗
DOE OSTI2012

ZnO film with ultra-low background electron concentration grown by plasma-assisted MBE using Mg film as the buffer layer

Highlights: ► High quality ZnO film with ultra-low background electron concentration is grown by plasma-assisted molecular beam epitaxy using Mg film as a buffer layer. ► High resolution X-ray diffraction and photoluminescence (PL) spectroscopy indicate a high degree of crystallization. ► Hall measurement shows a carrier concentration as low as ∼10{sup 14} cm{sup −3}. ► The mechanism of the improved crystallinity is discussed in detail. -- Abstract: High quality ZnO epilayer with background electron concentration as low as 2.6 × 10{sup 14} cm{sup −3} was obtained by plasma-assisted MBE on c-sapphire using a thin Mg film as the buffer layer. High-resolution XRD measurement shows a sharp (0 0 2) peak with full width at half maximum (FWHM) of only 0.029°. Photoluminescence spectroscopy presents a weak defect-related near-edge emission. A metal–semiconductor–metal (MSM) typed photodetector based on the material demonstrates a response of ∼43 A/W under the bias of 1 V and an ON/OFF ratio of 10{sup 4}. This un-doped ZnO with ultra-low background electron concentration could be a promising starting material for p-type doping.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effects of thermal treatment on the Mg{sub x}Zn{sub 1−x}O films and fabrication of visible-blind and solar-blind ultraviolet photodetectors

Highlights: • Single-phase wurtzite/cubic Mg{sub x}Zn{sub 1−x}O films were grown by RF magnetron sputtering technique. • We focus on the red-shift caused by annealing the Mg{sub x}Zn{sub 1−x}O films. • MSM-structured visible-blind and solar-blind UV photodetectors were fabricated. - Abstract: A series of single-phase Mg{sub x}Zn{sub 1−x}O films with different Mg contents were prepared on quartz substrates by RF magnetron sputtering technique using different MgZnO targets, and annealed under the atmospheric environment. The absorption edges of Mg{sub x}Zn{sub 1−x}O films can cover the whole near ultraviolet and even the whole solar-blind spectra range, and the solar-blind wurtzite/cubic Mg{sub x}Zn{sub 1−x}O films have been realized successfully by the same method. In addition, the absorption edges of annealed films shift to a long wavelength, which is caused by the diffusion of Zn atoms gathering at the surface during the thermal treatment process. Finally, the truly solar-blind metal-semiconductor-metal structured photodetectors based on wurtzite Mg{sub 0.445}Zn{sub 0.555}O and cubic Mg{sub 0.728}Zn{sub 0.272}O films were fabricated. The corresponding peak responsivities are 17 mA/W at 275 nm and 0.53 mA/W at 250 nm under a 120 V bias, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Low cost and solution processible sandwiched CH3NH3PbI3-xClx based photodetector

Highlights: • High quality CH{sub 3}NH{sub 3}PbI{sub 3-x}Cl{sub x} thin film is synthesized using low temperature solution processible spin coating technique. • Perovskite based Metal-semiconductor-metal (MSM) photodetector is demonstrated without hole or electron transporting materials or noble metals. • Low cost & simple structured perovskite device exhibits good transient response, responsivity and detectivity. - Abstract: The CH{sub 3}NH{sub 3}PbI{sub 3-x}Cl{sub x} has been emerged as one of the most promising materials for the photodetector based applications. In recent years, many device structures consisting of hole transporting material, electron transporting material, conducting polymers and noble metals as contact electrodes have been investigated which escort to the increased cost and complexity in the fabrication process. Hence, it is essential to explore low cost, simple processed and high-performance photodetectors. The effect of applied external bias on photodetector has been examined in order to investigate performance. It is important to mention that because of the ion migration phenomenon taking place across the junction at higher bias, an unsaturated photocurrent has been observed during ON time of the photoresponse which may be scope of study for furtherance in low cost and highly stable photodetector. Responsivity and detectivity has been increased by 40 and 32 times at 1.2 V. Similarly, LDR is increased by 8 times.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Nitrogen-doped hollow carbon nanospheres for highly sensitive electrochemical sensing of nitrobenzene

Highlights: • NHCPs were prepared using MSM as a template and PDA as carbon and nitrogen precursor. • NHCPs-750 with high content of pyrindinic N showed good electrocatalytic performance. • A sensitive electrochemical sensor for NB was developed based on the NHCPs-750–GCE. - Abstract: Following hard template method, nitrogen–doped hollow carbon nanospheres (NHCPs) were successfully prepared by using monodisperse silica microspheres as a template and dopamine as carbon and nitrogen precursor. A series of NHCPs-x samples with different pyrolysis temperatures were reported. The composite material formation was characterized by detailed methods (e.g., X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, scanning electron microscopy and transmission electron microscopy). Results indicated that NHCPs treated at 750 °C with highest amounts of pyrindinic N showed improved electro-catalytic activity for nitrobenzene (NB) in neutral solution. NHCPs-750 can be developed as an effective sensing platform for the detection of NB, which showed high activity and superior analytical performance, such as a wide linear range of 5–2610 μM, a high sensitivity of 436 μAmM{sup −1}, and a low limit of detection of 2.29 μM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models

Understanding protein conformational variability remains a challenge in drug discovery. The issue arises in protein kinases, whose multiple conformational states can affect the binding of small-molecule inhibitors. To overcome this challenge, we propose a comprehensive computational framework based on Markov state models (MSMs). Our framework integrates the information from explicit-solvent molecular dynamics simulations to accurately rank-order the accessible conformational variants of a target protein. We tested the methodology using Abl kinase with a reference and blind-test set. Only half of the Abl conformational variants discovered by our approach are present in the disclosed X-ray structures. We report the approach successfully identified a protein conformational state not previously observed in public structures but evident in a retrospective analysis of Lilly in-house structures: the X-ray structure of Abl with WHI-P154. Using a MSM-derived model, the free energy landscape and kinetic profile of Abl was analyzed in detail highlighting opportunities for targeting the unique metastable states.

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

Ultra-high Photoresponsivity in Suspended Metal-Semiconductor-Metal Mesoscopic Multilayer MoS 2 Broadband Detector from UV-to-IR with Low Schottky Barrier Contacts

The design, fabrication, and characterization of ultra-high responsivity photodetectors based on mesoscopic multilayer MoS 2 is presented, which is a less explored system compared to direct band gap monolayer MoS 2 that has received increasing attention in recent years. The device architecture is comprised of a metal-semiconductor-metal (MSM) photodetector, where Mo was used as the contact metal to suspended MoS 2 membranes. The photoresponsivity R was measured to be ~1.4 × 10 4 A/W, which is > 10 4 times higher compared to prior reports, while the detectivity D* was computed to be ~2.3 × 10 11 Jones at 300 K at an optical power P of ~14.5 pW and wavelength λ of ~700 nm. In addition, the dominant photocurrent mechanism was determined to be the photoconductive effect (PCE), while a contribution from the photogating effect was also noted from trap-states that yielded a wide spectral photoresponse from UV-to-IR (400 nm to 1100 nm) with an external quantum efficiency (EQE) ~10 4 . From time-resolved photocurrent measurements, a decay time τ d ~ 2.5 ms at 300 K was measured from the falling edge of the photogenerated waveform after irradiating the device with a stream of incoming ON/OFF white light pulses.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A Markov State-based Quantitative Kinetic Model of Sodium Release from the Dopamine Transporter

Here, the dopamine transporter (DAT) belongs to the neurotransmitter:sodium symporter (NSS) family of membrane proteins that are responsible for reuptake of neurotransmitters from the synaptic cleft to terminate a neuronal signal and enable subsequent neurotransmitter release from the presynaptic neuron. The release of one sodium ion from the crystallographically determined sodium binding site Na2 had been identified as an initial step in the transport cycle which prepares the transporter for substrate translocation by stabilizing an inward-open conformation. We have constructed Markov State Models (MSMs) from extensive molecular dynamics simulations of human DAT (hDAT) to explore the mechanism of this sodium release. Our results quantify the release process triggered by hydration of the Na2 site that occurs concomitantly with a conformational transition from an outward-facing to an inward-facing state of the transporter. The kinetics of the release process are computed from the MSM, and transition path theory is used to identify the most probable sodium release pathways. An intermediate state is discovered on the sodium release pathway, and the results reveal the importance of various modes of interaction of the N-terminus of hDAT in controlling the pathways of release.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

A comparative study of ultraviolet photoconductivity relaxation in zinc oxide (ZnO) thin films deposited by different techniques

Photoresponse characteristics of ZnO thin films deposited by three different techniques namely rf diode sputtering, rf magnetron sputtering, and electrophoretic deposition has been investigated in the metal-semiconductor-metal (MSM) configuration. A significant variation in the crystallinity, surface morphology, and photoresponse characteristics of ZnO thin film with change in growth kinetics suggest that the presence of defect centers and their density govern the photodetector relaxation properties. A relatively low density of traps compared to the true quantum yield is found very crucial for the realization of practical ZnO thin film based ultraviolet (UV) photodetector.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Searching for mini black holes signatures in cosmic rays air shower

Theories with extra dimensions at low Planck scale, offer the exciting possibility of mini black holes production in ultra high-energy particles interactions. In particular, cosmic neutrinos interaction can produce black holes deep in the Earth's atmosphere. These mini black holes then decay and produce 'characteristic' air showers. In this paper, we examine the properties of the mini black holes (mBH) air showers and compare them to the standard model (mSM) ones. We point out to some possible criteria that help distinguishing mBH air showers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Ultraviolet GaN photodetectors on Si via oxide buffer heterostructures with integrated short period oxide-based distributed Bragg reflectors and leakage suppressing metal-oxide-semiconductor contacts

Based on a novel double step oxide buffer heterostructure approach for GaN integration on Si, we present an optimized Metal-Semiconductor-Metal (MSM)-based Ultraviolet (UV) GaN photodetector system with integrated short-period (oxide/Si) Distributed Bragg Reflector (DBR) and leakage suppressing Metal-Oxide-Semiconductor (MOS) electrode contacts. In terms of structural properties, it is demonstrated by in-situ reflection high energy electron diffraction and transmission electron microscopy-energy dispersive x-ray studies that the DBR heterostructure layers grow with high thickness homogeneity and sharp interface structures sufficient for UV applications; only minor Si diffusion into the Y{sub 2}O{sub 3} films is detected under the applied thermal growth budget. As revealed by comparative high resolution x-ray diffraction studies on GaN/oxide buffer/Si systems with and without DBR systems, the final GaN layer structure quality is not significantly influenced by the growth of the integrated DBR heterostructure. In terms of optoelectronic properties, it is demonstrated that—with respect to the basic GaN/oxide/Si system without DBR—the insertion of (a) the DBR heterostructures and (b) dark current suppressing MOS contacts enhances the photoresponsivity below the GaN band-gap related UV cut-off energy by almost up to two orders of magnitude. Given the in-situ oxide passivation capability of grown GaN surfaces and the one order of magnitude lower number of superlattice layers in case of higher refractive index contrast (oxide/Si) systems with respect to classical III-N DBR superlattices, virtual GaN substrates on Si via functional oxide buffer systems are thus a promising robust approach for future GaN-based UV detector technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Carrier transport in graphite/Si{sub 3}N{sub 4}-nanobelt/PtIr Schottky barrier diodes

Understanding the roles of contacts and interfaces between metals and semiconductors is critically important for exploring nanostructure-based nanodevices. The present study shed some light on the dominated mechanism of size-dependent carrier transfer in the Schottky barrier diodes configured by the Pt-Ir/Si{sub 3}N{sub 4}-nanobelt/graphite (metal-semiconductor-metal (MSM)) sandwiched structure via a conductive atomic force microscopy using nanobelts with various thicknesses. The observed I-V behaviors suggested that the charge transports under the low and high biases were dominated by the reverse-biased Schottky barrier and space-charge-limited current (SCLC), respectively. The intermediate region between the low and high biases presented the transition between the Ohmic and SCLC behaviors, in which the ≡Si and =N dangling bonds acted as the defects within the Si{sub 3}N{sub 4} nanobelt surface are predominant in the charge transfer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Statistically optimal analysis of state-discretized trajectory data from multiple thermodynamic states

We propose a discrete transition-based reweighting analysis method (dTRAM) for analyzing configuration-space-discretized simulation trajectories produced at different thermodynamic states (temperatures, Hamiltonians, etc.) dTRAM provides maximum-likelihood estimates of stationary quantities (probabilities, free energies, expectation values) at any thermodynamic state. In contrast to the weighted histogram analysis method (WHAM), dTRAM does not require data to be sampled from global equilibrium, and can thus produce superior estimates for enhanced sampling data such as parallel/simulated tempering, replica exchange, umbrella sampling, or metadynamics. In addition, dTRAM provides optimal estimates of Markov state models (MSMs) from the discretized state-space trajectories at all thermodynamic states. Under suitable conditions, these MSMs can be used to calculate kinetic quantities (e.g., rates, timescales). In the limit of a single thermodynamic state, dTRAM estimates a maximum likelihood reversible MSM, while in the limit of uncorrelated sampling data, dTRAM is identical to WHAM. dTRAM is thus a generalization to both estimators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

PySFD: comprehensive molecular insights from significant feature differences detected among many simulated ensembles

Motivation Many modeling analyses of molecular dynamics (MD) simulations are based on a definition of states that can be (groups of) clusters of simulation frames in a feature space composed of molecular coordinates. With increasing dimension of this feature space (due to the increasing size or complexity of a simulated molecule), it becomes very difficult to cluster the underlying MD data and estimate a statistically robust model. To mitigate this “curse of dimensionality”, one can reduce the feature space, e.g., with principal component or time-lagged independent component analysis transformations, focusing the analysis on the most important modes of transitions. In practice, however, all these reduction strategies may neglect important molecular details that are susceptible to experimental verification. Results To recover such molecular details, I have developed PySFD (Significant Feature Differences analyzer for Python), a multi-processing software package that efficiently selects significantly different features of any user-defined feature type among potentially many different simulated state ensembles, such as meta-stable states of a Markov State Model (MSM). Applying PySFD on MSMs of an aggregate of 300 microseconds MD simulations recently performed on the major histocompatibility complex class II (MHCII) protein, I demonstrate how this toolkit can extract and visualize valuable mechanistic information from big MD simulation data, e.g., in form of networks of dynamic interaction changes connecting functionally relevant sites of a protein complex.

Biochemistry & Molecular Biology↗
DOE OSTI2019

A Modeling Framework to Inform PrEP Initiation and Retention Scale-up in the Context of Getting to Zero Initiatives

‘Getting to Zero’ (GTZ) initiatives aim to eliminate new HIV infections over a projected time frame. Increased preexposure prophylaxis (PrEP) uptake among populations with the highest HIV incidence, such as young Black MSM, is necessary to accomplish this aim. Agent-based network models (ABNMs) can help guide policymakers on strategies to increase PrEP uptake.

Khanna, Aditya↗
DOE OSTI2024

Signature of nodal topology in nonlinear quantum transport across junctions in Weyl and multi-Weyl semimetals

We investigate quantum transport through a rectangular potential barrier in Weyl semimetals (WSMs) and multi-Weyl semimetals (MSMs), within the framework of Landauer-Büttiker formalism. Here, our study uncovers the role of nodal topology imprinted in the electric current and the shot noise. We find that, in contrast to the finite odd-order conductance and noise power, the even-order contributions vanish at the nodes. Additionally, depending on the topological charge ($J$), the linear conductance ($G_1$) scales with the Fermi energy ($E_F$) as $G^{E_F>U}_{1}$ $∝$ $E^{2/J}_{F}$, $U$ being the barrier height. We demonstrate that the $E_F$ dependence of the second-order conductance and shot noise power could quite remarkably distinguish an MSM from a WSM depending on the band topology, and may induce several smoking gun experiments in nanostructures made out of WSMs and MSMs. Analyzing shot noise and Fano factor, we show that the transport across the rectangular barrier follows the sub-Poissonian statistics. Interestingly, we obtain universal values of Fano factor at the nodes unique to their topological charges. The universality for a fixed $J$, however, indicates that only a fixed number of open channels participate in the transport through evanescent waves at the nodes. The proposed results can serve as a potential diagnostic tool to identify different topological systems in experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Experimental results from the VENUS-F critical reference state for the GUINEVERE accelerator driven system project

The GUINEVERE (Generation of Uninterrupted Intense Neutron pulses at the lead Venus Reactor) project was launched in 2006 within the framework of FP6 EUROTRANS in order to validate on-line reactivity monitoring and subcriticality level determination in Accelerator Driven Systems. Therefore the VENUS reactor at SCK.CEN in Mol (Belgium) was modified towards a fast core (VENUS-F) and coupled to the GENEPI-3C accelerator built by CNRS The accelerator can operate in both continuous and pulsed mode. The VENUS-F core is loaded with enriched Uranium and reflected with solid lead. A well-chosen critical reference state is indispensable for the validation of the on-line subcriticality monitoring methodology. Moreover a benchmarking tool is required for nuclear data research and code validation. In this paper the design and the importance of the critical reference state for the GUINEVERE project are motivated. The results of the first experimental phase on the critical core are presented. The control rods worth is determined by the rod drop technique and the application of the Modified Source Multiplication (MSM) method allows the determination of the worth of the safety rods. The results are implemented in the VENUS-F core certificate for full exploitation of the critical core. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2012

Experimental results from the VENUS-F critical reference state for the GUINEVERE accelerator driven system project

The GUINEVERE (Generation of Uninterrupted Intense Neutron pulses at the lead Venus Reactor) project was launched in 2006 within the framework of FP6 EUROTRANS in order to validate online reactivity monitoring and subcriticality level determination in accelerator driven systems (ADS). Therefore, the VENUS reactor at SCK.CEN in Mol, Belgium, was modified towards a fast core (VENUS-F) and coupled to the GENEPI-3C accelerator built by CNRS. The accelerator can operate in both continuous and pulsed mode. The VENUS-F core is loaded with enriched Uranium and reflected with solid lead. A well-chosen critical reference state is indispensable for the validation of the online subcriticality monitoring methodology. Moreover, a benchmarking tool is required for nuclear data research and code validation. In this paper, the design and the importance of the critical reference state for the GUINEVERE project are motivated. The results of the first experimental phase on the critical core are presented. The control rods worth is determined by the positive period method and the application of the Modified Source Multiplication (MSM) method allows the determination of the worth of the safety rods. The results are implemented in the VENUS-F core certificate for full exploitation of the critical core. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗