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Results for “Mobility simulation”

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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A molecular dynamics study of polymer/graphene interfacial systems

Graphene based polymer nanocomposites are hybrid materials with a very broad range of technological applications. In this work, we study three hybrid polymer/graphene interfacial systems (polystyrene/graphene, poly(methyl methacrylate)/graphene and polyethylene/graphene) through detailed atomistic molecular dynamics (MD) simulations. Density profiles, structural characteristics and mobility aspects are being examined at the molecular level for all model systems. In addition, we compare the properties of the hybrid systems to the properties of the corresponding bulk ones, as well as to theoretical predictions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Intrinsic carrier mobility of a single-layer graphene covalently bonded with single-walled carbon nanotubes

We report intrinsic carrier mobility calculations of a two-dimensional nanostructure that consists of porous single layer graphene covalently bonded with single-walled carbon nanotubes on both sides. We used first-principles calculation and found that the deformation potential of such system is about 25% of that of graphene, and the carrier mobility is about 5 × 10{sup 4} cm{sup 2} V{sup −1} s{sup −1} for both electrons and holes, about one order of magnitude lower than that of graphene. This nanostructure and its three-dimensional stacking could serve as novel organic electronic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electrical properties and electronic structure of Si-implanted hexagonal boron nitride films

Si ion implantation with a set of ion energies and ion doses was carried out to dope hexagonal boron nitride (hBN) thin films synthesized by radio-frequency magnetron sputtering. Hall effect measurements revealed n-type conduction with a low resistivity of 0.5 Ω cm at room temperature, corresponding to an electron concentration of 2.0 × 10{sup 19} cm{sup −3} and a mobility of 0.6 cm{sup 2}/V s. Temperature-dependent resistivity measurements in a wide temperature range from 50 to 800 K demonstrated two shallow donor levels in the hBN band gap induced by Si doping, which was in consistence with the theoretical calculation by density function theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

High magnetic field studies of charged exciton localization in GaAs/Al{sub x}Ga{sub 1−x}As quantum wells

We report on low temperature, polarization resolved, high magnetic field (up to 23 T) photoluminescence experiments on high mobility asymmetric GaAs quantum wells. At high magnetic fields, we detect two strong emission lines of the neutral and positively charged excitons (X and X{sup +}) and a series of weaker lines of the excitons bound to ionized acceptors (AX{sup −}). From polarization energy splittings of these lines, we determine the hole Landé factors (g{sub h}) of different complexes. For X and X{sup +}, g{sub h} initially grows with magnetic field and then saturates at g{sub h} = 0.88 and 1.55, respectively; for AX{sup −}'s, g{sub h} begins from a high value (from 6 to 11 at zero field) and decreases with the field growth. This contrasting behavior is traced to the structure of valence band Landau levels, calculated numerically in the Luttinger model, beyond axial approximation. This points to the coexistence (in the same well) of mobile X and X{sup +} with localized and interface-pressed AX{sup −} states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Transport of hydrogen in metals with occupancy dependent trap energies

Common diffusion trapping models for modeling hydrogen transport in metals are limited to traps with single de-trapping energies and a saturation occupancy of one. While they are successful in predicting typical mono isotopic ion implantation and thermal degassing experiments, they fail at describing recent experiments on isotope exchange at low temperatures. This paper presents a new modified diffusion trapping model with fill level dependent de-trapping energies that can also explain these new isotope exchange experiments. Density function theory (DFT) calculations predict that even mono vacancies can store between 6 and 12 H atoms with de-trapping energies that depend on the fill level of the mono vacancy. The new fill level dependent diffusion trapping model allows to test these DFT results by bridging the gap in length and time scale between DFT calculations and experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Gate-modulated conductance of few-layer WSe{sub 2} field-effect transistors in the subgap regime: Schottky barrier transistor and subgap impurity states

Two key subjects stand out in the pursuit of semiconductor research: material quality and contact technology. The fledging field of atomically thin transition metal dichalcogenides (TMDCs) faces a number of challenges in both efforts. This work attempts to establish a connection between the two by examining the gate-dependent conductance of few-layer (1-5L) WSe{sub 2} field effect devices. Measurements and modeling of the subgap regime reveal Schottky barrier transistor behavior. We show that transmission through the contact barrier is dominated by thermionic field emission (TFE) at room temperature, despite the lack of intentional doping. The TFE process arises due to a large number of subgap impurity states, the presence of which also leads to high mobility edge carrier densities. The density of states of such impurity states is self-consistently determined to be approximately 1–2 × 10{sup 13}/cm{sup 2}/eV in our devices. We demonstrate that substrate is unlikely to be a major source of the impurity states and suspect that lattice defects within the material itself are primarily responsible. Our experiments provide key information to advance the quality and understanding of TMDC materials and electrical devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Doe Nuclear Forensics Player Injection Tool

The code is intended for mobile devices and provides simulated localized fallout environment information to players participating in DOE Forensics training exercises.

Thompson, ScottJ. [Idaho National Laboratory (INL)↗
DOE OSTI2023

Energy-Efficient Maneuvering of Connected and Automated Vehicles (CAVs) with Situational Awareness at Intersections (Final Progress Report)

The increased development of Connected and Automated Vehicle (CAV) systems, currently used for safety and driver convenience, presents new opportunities to improve the energy efficiency of vehicles. Southwest Research Institute (SwRI) achieved a 20% energy consumption reduction in a 2017 Toyota Prius Prime plug-in hybrid by using connectivity (V2V, V2I, V2X) as part of the Next Generation Energy Technologies for Connected and Automated on-Road Vehicles (NEXTCAR) program. The energy consumption gains were achieved by a combination of vehicle dynamics and powertrain control algorithms with a focus on SAE L1 and L2 automated vehicles where a human is still responsible for safe operation. SwRI is now involved in NEXTCAR-II, focusing on energy-efficient control tech for SAE Level 4/5 automated vehicles, aiming for a 30% energy reduction compared to stock hybrids. The rise of Mobility as a Service (MaaS) is driving investments in L4 and L5 automated vehicles. A study by the University of Michigan shows these vehicles might increase energy use and emissions by 3-20%. Technology similar to NEXTCAR can enhance energy efficiency in highly automated vehicles, leveraging improved sensing and actuation capabilities. While the NEXTCAR programs targeted energy efficiency improvements for a single vehicle, this program adopts a more expansive approach. It places its focus on understanding and testing the cumulative effects within a region or corridor, aiming to assess how a subset of vehicles equipped with NEXTCAR-style technologies influence the overall energy consumption of all vehicles traveling within that area. Additionally, the program explores infrastructure-based mobility solutions to optimize efficiency, and seeks to understand and quantify public perception and likelihood of technology adoption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Optimal Sizing of an Electric Vehicle Charging Station with Integration of PV and Energy Storage

This paper proposes an optimization model for the optimal configuration of an grid-connected electric vehicle (EV) extreme fast charging station considering integration of photovoltaic (PV) and energy storage. The proposed model minimizes the annualized net cost (i.e., maximizes the annualized net profit) of the extreme fast charging station, including investment and maintenance cost of charging ports, PV and energy storage, net cost of purchasing energy from utility and selling energy to EV customers, degradation cost of energy storage and demand charge. The decision variables are number of charging ports, capacity of invested PV and the power and energy ratings of invested energy storage. The Erlang-loss system is adopted to model the EV mobility. Results of numerical simulations indicate that investment of PV and energy storage could increase the annualized profit of the extreme fast charging station. In addition, the impacts of various parameters on the optimal solution are investigated by sensitivity analysis.

Liu, Guodong↗
DOE OSTI2016

Field-induced stacking transition of biofunctionalized trilayer graphene

Trilayer graphene (TLG) is attracting a lot of attention as their stacking structures (i.e., rhombohedral vs. Bernal) drastically affect electronic and optical properties. Based on full-atom molecular dynamics simulations, we here predict electric field-induced rhombohedral-to-Bernal transition of TLG tethered with proteins. Furthermore, our simulations show that protein's electrophoretic mobility and diffusivity are enhanced on TLG surface. This phenomenon of controllable TLG stacking transition will contribute to various applications including biosensing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

FY2020 Energy Efficient Mobility Systems Annual Progress Report

EEMS Program activities during FY 2020 focused on analytical research and large-scale modeling and simulation to understand the impacts that new mobility technologies and services will have at the vehicle-, traveler-, and overall transportation system-level. This research included the development of a multi-fidelity, end-to-end transportation system models and tools to evaluate the complex interactions among the various actors within the mobility landscape, analysis of empirical data to characterize which solutions may provide the largest benefits, and development of new control systems and algorithms that use vehicle connectivity and automation to improve the performance and efficiency of individual vehicles as well as the overall traffic system. This document presents a brief overview of the EEMS Program and documents progress and results from projects within each of the EEMS activity areas. The Computational Modeling and Simulation key activity area summarizes work within the sub-areas of (1) the SMART (Systems and Modeling for Accelerated Research in Transportation) Mobility Lab Consortium, (2) Artificial Intelligence, High-Performance Computing, and Data Analytics, and (3) Core Simulation and Evaluation Tools. Additionally, the program’s advanced R&D projects are summarized within (4) the Connectivity and Automation Technology key activity area. Each of the individual progress reports provide a project overview and highlights of the technical results.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

A system of shared autonomous vehicles for Chicago: Understanding the effects of geofencing the service

With autonomous vehicles (AVs) still in the testing phase, researchers and planners must resort to simulation techniques to explore possible futures regarding shared and automated mobility. An agent-based discrete-event transport simulator, POLARIS, is used in this study to simulate travel in the 20-county Chicago region with a shared AV (SAV) mobility option. Using this framework, the effect of an SAV fleet on system performance when constrained to serve within geofences is studied under four distinct scenarios: service restricted to the city, to the city plus suburban core, to the core plus exurban areas, and to the entire region — along with the choice of dynamic ridesharing (DRS) versus solo travel in an SAV. Results indicate that service areas need a balanced mix of trip generators and attractors, and an SAV fleet’s empty VMT (eVMT) can be noticeably reduced through suitable geofencing and DRS. Geofences can also help lower response times, reduce systemwide VMT across all modes, and ensure uniform access to SAVs. DRS is most useful in lowering VMT and %eVMT that arises from sprawled land development, but with insufficient demand to share rides, savings from the use of geofences is higher. Geofences targeting neighborhoods with high trip density bring about low response times and %eVMT, but fleet sizes in these regions need to be designed for uniformly low response times throughout a large region, as opposed to maximizing vehicle use in a 24-hour day.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2015

The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency

Nanocrystalline materials have received great attention due to their potential for improved functionality and have been proposed for extreme environments where the interfaces are expected to promote radiation tolerance. However, the precise role of the interfaces in modifying defect behavior is unclear. Using long-time simulations methods, we determine the mobility of defects and defect clusters at grain boundaries in Cu. We find that mobilities vary significantly with boundary structure and cluster size, with larger clusters exhibiting reduced mobility, and that interface sink efficiency depends on the kinetics of defects within the interface via the in-boundary annihilation rate of defects. Thus, sink efficiency is a strong function of defect mobility, which depends on boundary structure, a property that evolves with time. Further, defect mobility at boundaries can be slower than in the bulk, which has general implications for the properties of polycrystalline materials. Finally, we correlate defect energetics with the volumes of atomic sites at the boundary.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Decision Support Tool for Planning Neighborhood-Scale Deployment of Low-Speed Shared Automated Shuttles

Increasing interest and investment in connected, automated, and electric vehicles as well as mobility-as-a-service (MaaS) concepts are paving the way for the next major transformation in transportation through automated and shared mobility. The initial excitement toward rapid deployment and adoption of automated vehicles (AVs) has subsided, and low-speed automated shuttles are emerging as a more pragmatic pathway for introducing automated mobility in geofenced districts. Such shuttles hold the promise to provide a viable alternative for serving short trips in urban districts with high travel densities. As interest in low-speed automated shuttle systems (to improve urban mobility) increases, the need for tools that can inform communities in relation to benefits or disadvantages of automated shuttle deployments is imminent. However, most of the existing transportation planning and simulation tools are not capable of handling emerging shared automated mobility options. This paper presents a microscopic simulation toolkit that can be used by cities and communities to plan for the deployment of low-speed automated shuttles systems, as well as other shared mobility options. Labeled as the Automated Mobility District modeling and simulation toolkit, the proposed decision support tool intends to help cities evaluate the mobility and sustainability impacts of deploying shared automated vehicles (SAVs) in geofenced regions. This paper describes the toolkit, as well as a sample scenario analysis for the deployment of low-speed automated shuttles in Greenville, South Carolina, U.S. Results from the scenario study demonstrate the effectiveness of the proposed simulation toolkit in planning for advanced mobility systems.

47 OTHER INSTRUMENTATION↗
DOE OSTI2013

Investigation of new superhard carbon allotropes with promising electronic properties

During the systematic search for a new superhard carbon allotrope, we predicted three structures with promising physical properties. Our electronic structure calculations show that these materials have a semiconducting band gap and a high carrier mobility comparable with diamond. The simulated x-ray diffraction patterns of the proposed materials are in a good agreement with the experimental X-ray spectra. Evaluated phase transition pressures from graphite to the new proposed carbon phases are smaller than 25 GPa and close to the experimental values.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗