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At least 307 records · Page 17

Calculation of room temperature conductivity and mobility in tin-based topological insulator nanoribbons

Monolayers of tin (stannanane) functionalized with halogens have been shown to be topological insulators. Using density functional theory (DFT), we study the electronic properties and room-temperature transport of nanoribbons of iodine-functionalized stannanane showing that the overlap integral between the wavefunctions associated to edge-states at opposite ends of the ribbons decreases with increasing width of the ribbons. Obtaining the phonon spectra and the deformation potentials also from DFT, we calculate the conductivity of the ribbons using the Kubo-Greenwood formalism and show that their mobility is limited by inter-edge phonon backscattering. We show that wide stannanane ribbons have a mobility exceeding 10{sup 6} cm{sup 2}/Vs. Contrary to ordinary semiconductors, two-dimensional topological insulators exhibit a high conductivity at low charge density, decreasing with increasing carrier density. Furthermore, the conductivity of iodine-functionalized stannanane ribbons can be modulated over a range of three orders of magnitude, thus rendering this material extremely interesting for classical computing applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

SCALING AN URBAN EMERGENCY EVACUATION FRAMEWORK: CHALLENGES AND PRACTICES

Critical infrastructure disruption, caused by severe weather events, natural disasters, terrorist attacks, etc., has significant impacts on urban transportation systems. We built a computational framework to simulate urban transportation systems under critical infrastructure disruption in order to aid real-time emergency evacuation. This framework will use large scale datasets to provide a scalable tool for emergency planning and management. Our framework, World-Wide Emergency Evacuation (WWEE), integrates population distribution and urban infrastructure networks to model travel demand in emergency situations at global level. Also, a computational model of agent-based traffic simulation is used to provide an optimal evacuation plan for traffic operation purpose [1]. In addition, our framework provides a web-based high resolution visualization tool for emergency evacuation modelers and practitioners. We have successfully tested our framework with scenarios in both United States (Alexandria, VA) and Europe (Berlin, Germany) [2]. However, there are still some major drawbacks for scaling this framework to handle big data workloads in real time. On our back-end, lack of proper infrastructure limits us in ability to process large amounts of data, run the simulation efficiently and quickly, and provide fast retrieval and serving of data. On the front-end, the visualization performance of microscopic evacuation results is still not efficient enough due to high volume data communication between server and client. We are addressing these drawbacks by using cloud computing and next-generation web technologies, namely Node.js, NoSQL, WebGL, Open Layers 3 and HTML5 technologies. We will describe briefly about each one and how we are using and leveraging these technologies to provide an efficient tool for emergency management organizations. Our early experimentation demonstrates that using above technologies is a promising approach to build a scalable and high performance urban emergency evacuation framework that can improve traffic mobility and safety under critical infrastructure disruption in today s socially connected world.

cloud computing↗

SU-F-J-188: Clinical Implementation of in Room Mobile CT for Image Guided Proton Therapy

Purpose: To implement soft-tissue image-guided proton therapy using inroom mobile CT. Methods: Anthropomorphic phantom was first used to determine the setup accuracy using in- room mobile CT. Laser and bbs were used for the initial setup (marked isocenter). CT data was then acquired with in-room mobile CT (daily CT). The shift between the marked isocenter and the planned isocenter (final isocenter) was determined from the daily CT using in-house Computer Assisted Targeting (CAT) software. Orthogonal DRRs of the day was also generated from the daily CT. The phantom was then transferred on the treatment couch top to the treatment machine using a transportation system, and again aligned to the marked isocenter. Couch shifts were made to align the phantom to the final isocenter using the shifts as determined using the CAT software, and verified using orthogonal X-ray images with the daily DRRs. Results: Phantom data suggests that following the setup procedure as described above, targeting accuracy could be within 1 mm. Patient data are being acquired and analyzed. Conclusion: In-room mobile CT is capable of providing soft-tissue image-guided proton therapy.

60 APPLIED LIFE SCIENCES↗

A gimbal platform stabilization for topographic applications

The aim of this work is the stabilization of a Gimbal platform for optical sensors acquisitions in topographic applications using mobile vehicles. The stabilization of the line of sight (LOS) consists in tracking the command velocity in presence of nonlinear noise due to the external environment. The hardware architecture is characterized by an Ardupilot platform that allows the control of both the mobile device and the Gimbal. Here we developed a new approach to stabilize the Gimbal platform, which is based on neural network. For the control system, we considered a plant that represents the transfer function of the servo system control model for an inertial stabilized Gimbal platform. The transductor used in the feed-back line control is characterized by the Rate Gyro transfer function installed onboard of Ardupilot. For the simulation and investigation of the system performance, we used the Simulink tool of Matlab. Results show that the hardware/software approach is efficient, reliable and cheap for direct photogrammetry, as well as for general purpose applications using mobile vehicles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Evaluating Material Design Principles for Calcium-Ion Mobility in Intercalation Cathodes

Multivalent-ion batteries offer an alternative to Li-based technologies, with the potential for greater sustainability, improved safety, and higher energy density, primarily due to their rechargeable system featuring a passivating metal anode. Although a system based on the Ca 2+ /Ca couple is particularly attractive given the low electrochemical plating potential of Ca 2+ , the remaining challenge for a viable rechargeable Ca battery is to identify Ca cathodes with fast ion transport. In this work, a high-throughput computational pipeline is adapted to (1) discover novel Ca cathodes in a largely unexplored space of empty intercalation hosts and (2) develop material design rules for Ca-ion mobility. One candidate from the screening, W 2 O 3 (PO 4 ) 2 , is confirmed to have a low Nudged Elastic Band (NEB) barrier of 168 meV within a one-dimensional (1D) ion percolation topology. This candidate is subsequently synthesized and electrochemically tested, achieving reversible Ca cycling with a capacity of 25 mA h/g. To further accelerate the screening for promising Ca intercalation electrodes, machine learning (ML) Random Forest (RF) and Extreme Gradient Boosting (XGB) classification models are created with local environment descriptors based on a large, structurally and chemically diverse dataset of minimum energy pathways, spanning over 5,000 density functional theory (DFT) site energy calculations. Accuracies of 92% are achieved, material design metrics are quantified, ML force-fields are leveraged in an accelerated iteration of the screening, and a total of 27 novel Ca cathode materials are highlighted for further investigation.

25 ENERGY STORAGE↗

Numerical Investigation of a Small Low-Flow Marine Hydrokinetic (MHK) Turbine for Small Autonomous Unmanned Mobile Recharge Stations (CRADA Final Report)

This project will improve the hydrodynamic performance of the undershot waterwheel turbine with a flow concentrator designed by the Participant, using a computational fluid dynamics study. The influence of different result parameters including the number of blades, turbine profile, submerged depth, tip speed ratio, concentrator geometry and wave + current conditions will be assessed to maximize power performance and minimize structural loads.

16 TIDAL AND WAVE POWER↗

Architecture-Aware Models of AI Engines for High-Performance Matrix Matrix Multiplication

The AI Engine (AIE) architecture, available in systems from mobile SoCs to server-class FPGAs, aims to efficiently execute AI/ML tasks through a two-dimensional array of compute tiles. Previous work on AIEs has explored different approaches to mapping computation across spatial arrays, but the compute kernel running on each tile has not been the focus. Additionally, the AIE-ML architecture introduces memory tiles and omits programmable logic, requiring new approaches to staging and moving data throughout the array. In this work we update analytical models developed for CPUs to produce the design of high performance kernels while introducing new model considerations such as memory structure, throughput, and latency as required by the AIE hardware. We evaluate our models by developing AIE-ML kernels for matrix multiplication in low-precision data types showing performance up to 95% of compute peak for the kernel when data resides in local memory and above 90% of compute peak when data resides in main memory.

Binder, Elliott D. [Carnegie Mellon University, Pi↗

NEAMS Update. Quarterly Report for January - March 2014

This quarterly report covers the following points: A fully three-dimensional smeared cracking model has been implemented and tested in BISON; DAKOTA-BISON was used to study the parameters that govern heat transfer across the fuel-cladding; Calculations of grain boundary mobility in UO 2 have been extended to high temperatures; Mesh adaptivity is being employed in MARMOT simulations to increase computational efficiency; Molecular dynamics simulations have shown correlation between atomic displacements and the anisotropic thermal conductivity in UO 2 ; The SHARP team continues to address the application of the toolkit to assembly deformations driven by reactivity feedback; The Nek5000 team has extended the low-Machnumber capability to mixtures with multiple species; The generalized cross section library has been tested for various fuel assemblies and reactor types; and The subgroup cross-section interface was successfully implemented in PROTEUS-SN (page 6).

99 GENERAL AND MISCELLANEOUS↗

Effect of Framework Composition and NH 3 on the Diffusion of Cu + in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics

Cu-exchanged zeolites rely on mobile solvated Cu + cations for their catalytic activity, but the role of the framework composition in transport is not fully understood. Ab initio molecular dynamics simulations can provide quantitative atomistic insight but are too computationally expensive to explore large length and time scales or diverse compositions. We report a machine-learning interatomic potential that accurately reproduces ab initio results and effectively generalizes to allow multinanosecond simulations of large supercells and diverse chemical compositions. Biased and unbiased simulations of [Cu(NH 3 ) 2 ] + mobility show that aluminum pairing in eight-membered rings accelerates local hopping and demonstrate that increased NH 3 concentration enhances long-range diffusion. The probability of finding two [Cu(NH 3 ) 2 ] + complexes in the same cage, which is key for SCR-NOx reaction, increases with Cu content and Al content but does not correlate with the long-range mobility of Cu + . Supporting experimental evidence was obtained from reactivity tests of Cu-CHA catalysts with a controlled chemical composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

First-principles study of electron transport in ScN

We investigate the conduction-band structure and electron mobility in rocksalt ScN based on density functional theory. The first-principles band structure allows us to obtain band velocities and effective masses as a function of energy. Electron-phonon scattering is assessed by explicitly computing the q-dependent electron-phonon matrix elements, with the inclusion of the long-range electrostatic interaction. The influence of free-carrier screening on the electron transport is assessed using the random phase approximation. We find a notable enhancement of electron mobility when the carrier concentration exceeds 10 20 cm -3 . We calculate the room-temperature electron mobility in ScN to be 587 cm2 /Vs at low carrier concentrations. When the carrier concentration is increased, the electron mobility starts to decrease significantly around n = 10 19 cm -3 , and drops to 240 cm 2 /Vs at n = 10 21 cm -3 . We also explore the influence of strain in (111)- and (100)-oriented ScN films. For (111) films, we find that a 1.0% compressive epitaxial strain increases the in-plane mobility by 72 cm 2 /Vs and the out-of-plane mobility by 50 cm 2 /Vs. For (100) films, a 1.0% compressive epitaxial strain increases the out-of-plane mobility by as much as 172 cm2 /Vs, but has a weak impact on the in-plane mobility. Our study sheds light on electron transport in ScN at different electron concentrations and shows how strain engineering could increase the electron mobility.

36 MATERIALS SCIENCE↗

Terahertz magneto-optical spectroscopy of a two-dimensional hole gas

Two-dimensional hole gases (2DHGs) have attracted recent attention for their unique quantum physics and potential applications in areas including spintronics and quantum computing. However, their properties remain relatively unexplored, motivating the use of different techniques to study them. We then used terahertz magneto-optical spectroscopy to investigate the cyclotron resonance frequency in a high mobility 2DHG, revealing a nonlinear dependence on the applied magnetic field. This is shown to be due to the complex non-parabolic valence band structure of the 2DHG, as verified by multiband Landau level calculations. We also found that impurity scattering dominates cyclotron resonance decay in the 2DHG, in contrast with the dominance of superradiant damping in two-dimensional electron gases. Our results shed light on the properties of 2DHGs, motivating further studies of these unique 2D nanosystems.

36 MATERIALS SCIENCE↗

Interlayer-Decoupled Sc-Based Mxene with High Carrier Mobility and Strong Light-Harvesting Ability

Two-dimensional (2D) van der Waals (vdW) layered materials offer a unique combination of electronic and structural properties attractive for technological applications. Most of them show strong vdW interactions, which lead to interlayer-coupled optoelectronic properties due to quantum confinement. Here we present a systematic computational study of one Mxene, 2D double-metal-layered scandium chloride carbides (Sc 2 CCl 2 ). Unlike conventional quantum-confined nanosystems, 2D Sc 2 CCl 2 exhibits weak vdW interactions with robust interlayer-decoupled optoelectronic properties and extremely high and anisotropic carrier mobilities of about 1–4.5 × 10 4 cm 2 V –1 s –1 that consequently produce comparatively large drain currents. Specifically, the 2D Sc 2 CCl 2 family has strong light-harvesting ability and could be utilized as efficient donor materials in excitonic solar cells. Overall, in combination with high structural stability against ambient conditions, interlayer-decoupled robust optoelectronic properties potentially relax the requirements for the fabrication of high-quality monolayers and for selection of suitable substrates and suggest promising next-generation optoelectronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Communication: Polymer entanglement dynamics: Role of attractive interactions

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes to the late time diffusive regime, highly coarse grained models with purely repulsive interactions between monomers are widely used since they are computationally the most efficient. In this paper, using large scale molecular dynamics simulations, the effect of including the attractive interaction between monomers on the dynamics of entangled polymer melts is explored for the first time over a wide temperature range. Attractive interactions have little effect on the local packing for all temperatures T and on the chain mobility for T higher than about twice the glass transition T g . Finally, these results, across a broad range of molecular weight, show that to study the dynamics of entangled polymer melts, the interactions can be treated as pure repulsive, confirming a posteriori the validity of previous studies and opening the way to new large scale numerical simulations.

36 MATERIALS SCIENCE↗

Estimating traffic volumes for signalized intersections using connected vehicle data

Recently connected vehicle (CV) technology has received significant attention thanks to active pilot deployments supported by the US Department of Transportation (USDOT). At signalized intersections, CVs may serve as mobile sensors, providing opportunities of reducing dependencies on conventional vehicle detectors for signal operation. However, most of the existing studies mainly focus on scenarios that penetration rates of CVs reach certain level, e.g., 25%, which may not be feasible in the near future. How to utilize data from a small number of CVs to improve traffic signal operation remains an open question. In this work, we develop an approach to estimate traffic volume, a key input to many signal optimization algorithms, using GPS trajectory data from CV or navigation devices under low market penetration rates. To estimate traffic volumes, we model in this paper vehicle arrivals at signalized intersections as a time-dependent Poisson process, which can account for signal coordination. The estimation problem is formulated as a maximum likelihood problem given multiple observed trajectories from CVs approaching to the intersection. An expectation maximization (EM) procedure is derived to solve the estimation problem. Two case studies were conducted to validate our estimation algorithm. One uses the CV data from the Safety Pilot Model Deployment (SPMD) project, in which around 2800 CVs were deployed in the City of Ann Arbor, MI. The other uses vehicle trajectory data from users of a commercial navigation service in China. Mean absolute percentage error (MAPE) of the estimation is found to be 9–12%, based on benchmark data manually collected and data from loop detectors. Finally, considering the existing scale of CV deployments, the proposed approach could be of significant help to traffic management agencies for evaluating and operating traffic signals, paving the way of using CVs for detector-free signal operation in the future.

97 MATHEMATICS AND COMPUTING↗

First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates

The performance of bulk organic and hybrid organic-inorganic heterojunction photovoltaics is often limited by high carrier recombination arising from strongly bound excitons and low carrier mobility. Structuring materials to minimize the length scales required for exciton separation and carrier collection is therefore a promising approach for improving efficiency. In this work, first-principles computations are employed to design and characterize a new class of photovoltaic materials composed of layered transition metal phosphates (TMPs) covalently bound to organic absorber molecules to form nanostructured superlattices. Using a combination of transition metal substitution and organic functionalization, the electronic structure of these materials is systematically tuned to design a new hybrid photovoltaic material predicted to exhibit very low recombination due to the presence of a local electric field and spatially isolated, high mobility, two-dimensional electron and hole conducting channels. Furthermore, this material is predicted to have a large open-circuit voltage of 1.7 V. Here, this work suggests that hybrid TMPs constitute an interesting class of materials for further investigation in the search for achieving high efficiency, high power, and low cost photo Zirconium phosphate was chosen, in part, due to previous experiment voltaics.

14 SOLAR ENERGY↗

Ultrafast Bulk Diffusion of AlHxin High-Entropy Dehydrogenation Intermediates of NaAlH4

Using first-principles molecular dynamics (FPMD) and total-energy calculations, we demonstrate low-barrier bulk diffusion of Al-bearing species in γ-NaAlH4, a recently proposed high-entropy polymorph of NaAlH4. For charged AlH4– and neutral AlH3 vacancies, the computed barriers for diffusion are <0.1 eV, and we directly observe the predicted diffusive pathways in FPMD simulations at picosecond time scales. In contrast, such diffusion in the α phase is inaccessible to FPMD, consistent with much higher barriers. The transport behavior of γ-NaAlH4, in addition to key dynamical and structural signatures, is consistent with experimental observations of high-mobility species, strongly supporting the idea that an intermediate transition from the α phase to a high-entropy polymorph facilitates the hydrogen-releasing decomposition of NaAlH4. Our results provide an answer to longstanding questions regarding the responsible agent for the experimentally observed efficient Al transport during dehydrogenation and suggest that mass transport and phase transformation kinetics are coupled. Implications for understanding the (de)hydrogenation of undoped and catalyzed NaAlH4 are discussed.

36 MATERIALS SCIENCE↗

Infrastructure Perception and Control Laboratory [ITS Research Lab]

U.S. Department of Energy national laboratories host world-class advanced computing and modeling capabilities. The National Renewable Energy Labowratory (NREL) inaugurated the Infrastructure Perception and Control Laboratory (IPC Lab) to advance mobility reach into real-world applications.

99 GENERAL AND MISCELLANEOUS↗

NVL-C: Static Analysis Techniques for Efficient, Correct Programming of Non-Volatile Main Memory Systems

Computer architecture experts expect that non-volatile memory (NVM) hierarchies will play a more significant role in future systems including mobile, enterprise, and HPC architectures. With this expectation in mind, we present NVL-C: a novel programming system that facilitates the efficient and correct programming of NVM main memory systems. The NVL-C programming abstraction extends C with a small set of intuitive language features that target NVM main memory, and can be combined directly with traditional C memory model features for DRAM. We have designed these new features to enable compiler analyses and run-time checks that can improve performance and guard against a number of subtle programming errors, which, when left uncorrected, can corrupt NVM-stored data. Moreover, to enable recovery of data across application or system failures, these NVL-C features include a flexible directive for specifying NVM transactions. So that our implementation might be extended to other compiler front ends and languages, the majority of our compiler analyses are implemented in an extended version of LLVM's intermediate representation (LLVM IR). We evaluate NVL-C on a number of applications to show its flexibility, performance, and correctness.

Denny, Joel↗