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DOE OSTI2019

Measuring Fundamental Improvements in Sustainable Urban Mobility: The Mobility-Energy Productivity Metric

Recent technological advancements in mobility are creating many options for connecting citizens with employment, goods, and services, particularly in urban areas where modes such as bike and car shares, electric scooters, ridesourcing, and ridesharing are proliferating at a rapid pace. Analysis and tools for overall transportation planning are dominated by urban regional travel demand models whose roots in highway operations poorly reflect the system dynamics in denser areas where parking costs, convenience, and availability - not to mention sustainability concerns and quality of life - are driving people to an ever-greater spectrum of mobility services. In this paper, we present a new paradigm for evaluating mobility options within an urban area. First developed for the U.S. Department of Energy's Energy Efficient Mobility System research program, this metric is termed the mobility-energy productivity (MEP) metric. At its heart, the MEP metric measures accessibility and appropriately weights it with travel time, cost, and energy of modes that provide access to opportunities in any given location. The proposed metric is versatile in that it can be computed from readily available data sources or derived from outputs of regional travel demand models. End times associated with parking, curb access, cost, and reliability and frequency of service need to be carefully considered to obtain an appropriate and accurate perspective when computing the metric. Ultimately, the MEP metric can be used to reflect the impacts of new mobility technologies (transportation network companies, electric scooters), business models (car shares and bike shares), and land-use practices (such as transit-oriented development) on sustainable urban mobility. This paper lays out the need, requirements, and framework for this new metric, and offers it, in collaboration with the American Society for Civil Engineers (ASCE), as a foundational metric for smart city assessment.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2019

Measuring Fundamental Improvements in Sustainable Urban Mobility: The Mobility-Energy Productivity Metric: Preprint

Recent technological advancements in mobility are creating many options for connecting citizens with employment, goods, and services, particularly in urban areas where modes such as bike and car shares, electric scooters, ridesourcing, and ridesharing are proliferating at a rapid pace. Analysis and tools for overall transportation planning are dominated by urban regional travel demand models whose roots in highway operations poorly reflect the system dynamics in denser areas where parking costs, convenience, and availability - not to mention sustainability concerns and quality of life - are driving people to an ever-greater spectrum of mobility services. In this paper, we present a new paradigm for evaluating mobility options within an urban area. First developed for the U.S. Department of Energy's Energy Efficient Mobility System research program, this metric is termed the Mobility-Energy Productivity (MEP) metric. At its heart, the MEP metric measures accessibility and appropriately weights it with travel time, cost, and energy of modes that provide access to opportunities in any given location. The proposed metric is versatile in that it can be computed from readily available data sources or derived from outputs of regional travel demand models. End times associated with parking, curb access, cost, and reliability and frequency of service need to be carefully considered to obtain an appropriate and accurate perspective when computing the metric. Ultimately, the MEP metric can be used to reflect the impacts of new mobility technologies (transportation network companies, electric scooters), business models (car shares and bike shares), and land-use practices (such as transit-oriented development) on sustainable urban mobility. This paper lays out the need, requirements, and framework for this new metric, and offers it, in collaboration with the American Society for Civil Engineers (ASCE), as a foundational metric for Smart City assessment.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2014

Design and development of an in-line sputtering system and process development of thin film multilayer neutron supermirrors

Neutron supermirrors and supermirror polarizers are thin film multilayer based devices which are used for reflecting and polarizing neutrons in various neutron based experiments. In the present communication, the in-house development of a 9 m long in-line dc sputtering system has been described which is suitable for deposition of neutron supermirrors on large size (1500 mm × 150 mm) substrates and in large numbers. The optimisation process of deposition of Co and Ti thin film, Co/Ti periodic multilayers, and a-periodic supermirrors have also been described. The system has been used to deposit thin film multilayer supermirror polarizers which show high reflectivity up to a reasonably large critical wavevector transfer of ∼0.06 Å{sup −1} (corresponding to m = 2.5, i.e., 2.5 times critical wavevector transfer of natural Ni). The computer code for designing these supermirrors has also been developed in-house.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

The dark side of photovoltaic — 3D simulation of glare assessing risk and discomfort

Photovoltaic (PV) systems form an important force in the implementation of renewable energies, but as we all know, the force has always its dark side. Besides efficiency considerations and discussions about architectures of power distribution networks, the increasing numbers of installations of PV systems for implementing renewable energies have secondary effects. PV systems can generate glare due to optical reflections and hence might be a serious concern. On the one hand, glare could affect safety, e.g. regarding traffic. On the other hand, glare is a constant source of discomfort in vicinities of PV systems. Hence, assessment of glare is decisive for the success of renewable energies near municipalities and traffic zones for the success of solar power. Several courts decided on the change of PV systems and even on their de-installation because of glare effects. Thus, location-based assessments are required to limit potential reflections and to avoid risks for public infrastructure or discomfort of residents. The question arises on how to calculate reflections accurately according to the environment's topography. Our approach is founded in a 3D-based simulation methodology to calculate and visualize reflections based on the geometry of the environment of PV systems. This computational model is implemented by an interactive tool for simulation and visualization. Hence, project planners receive flexible assistance for adjusting the parameters of solar panels amid the planning process and in particular before the installation of a PV system. - Highlights: • Solar panels cause glare that impacts neighborhoods and traffic infrastructures. • Glare might cause disability and discomfort. • 3D environment for the calculation of glare • Interactive tool to simulate and visualize reflections • Impact assessment of solar power plant farms.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2012

Lifestyle Factors in U.S. Residential Electricity Consumption

A multivariate statistical approach to lifestyle analysis of residential electricity consumption is described and illustrated. Factor analysis of selected variables from the 2005 U.S. Residential Energy Consumption Survey (RECS) identified five lifestyle factors reflecting social and behavioral choices associated with air conditioning, laundry usage, personal computer usage, climate zone of residence, and TV use. These factors were also estimated for 2001 RECS data. Multiple regression analysis using the lifestyle factors yields solutions accounting for approximately 40% of the variance in electricity consumption for both years. By adding the associated household and market characteristics of income, local electricity price and access to natural gas, variance accounted for is increased to approximately 54%. Income contributed only {approx}1% unique variance to the 2005 and 2001 models, indicating that lifestyle factors reflecting social and behavioral choices better account for consumption differences than income. This was not surprising given the 4-fold range of energy use at differing income levels. Geographic segmentation of factor scores is illustrated, and shows distinct clusters of consumption and lifestyle factors, particularly in suburban locations. The implications for tailored policy and planning interventions are discussed in relation to lifestyle issues.

03 NATURAL GAS↗

DOE OSTI2012

Reliable High Performance Peta- and Exa-Scale Computing

As supercomputers become larger and more powerful, they are growing increasingly complex. This is reflected both in the exponentially increasing numbers of components in HPC systems (LLNL is currently installing the 1.6 million core Sequoia system) as well as the wide variety of software and hardware components that a typical system includes. At this scale it becomes infeasible to make each component sufficiently reliable to prevent regular faults somewhere in the system or to account for all possible cross-component interactions. The resulting faults and instability cause HPC applications to crash, perform sub-optimally or even produce erroneous results. As supercomputers continue to approach Exascale performance and full system reliability becomes prohibitively expensive, we will require novel techniques to bridge the gap between the lower reliability provided by hardware systems and users unchanging need for consistent performance and reliable results. Previous research on HPC system reliability has developed various techniques for tolerating and detecting various types of faults. However, these techniques have seen very limited real applicability because of our poor understanding of how real systems are affected by complex faults such as soft fault-induced bit flips or performance degradations. Prior work on such techniques has had very limited practical utility because it has generally focused on analyzing the behavior of entire software/hardware systems both during normal operation and in the face of faults. Because such behaviors are extremely complex, such studies have only produced coarse behavioral models of limited sets of software/hardware system stacks. Since this provides little insight into the many different system stacks and applications used in practice, this work has had little real-world impact. My project addresses this problem by developing a modular methodology to analyze the behavior of applications and systems during both normal and faulty operation. By synthesizing models of individual components into a whole-system behavior models my work is making it possible to automatically understand the behavior of arbitrary real-world systems to enable them to tolerate a wide range of system faults. My project is following a multi-pronged research strategy. Section II discusses my work on modeling the behavior of existing applications and systems. Section II.A discusses resilience in the face of soft faults and Section II.B looks at techniques to tolerate performance faults. Finally Section III presents an alternative approach that studies how a system should be designed from the ground up to make resilience natural and easy.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

A Fast All-sky Radiation Model for Solar applications (FARMS): Algorithm and performance evaluation

Not Available

Xie, Yu↗

DOE OSTI2019

Spectral reflectance reconstruction with the locally weighted linear model

Spectral reflectance reconstruction by the local linear model has many advantages such as simple model structure, fast calculation speed and less chance to be over-fitting. However, local linear model often suffers from the outliers and prone to be under-fitting. In this paper, we propose a locally weighted linear model for spectral reflectance reconstruction. It improves the contribution of the local neighbors with higher similarity to the test point, which can reduce the influence of noisy points and redundant points. Experimental results show that the locally weighted linear model can effectively reduce the reconstruction error.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Computational study of pressure-driven methane transport in hierarchical nanostructured porous carbons

Using the reflecting particle method together with a perturbation-relaxation loop developed in our previous work, we studied pressure-driven methane transport in hierarchical nanostructured porous carbons (HNPCs) containing both mesopores and micropores in non-equilibrium molecular dynamics simulations. The surface morphology of the mesopore wall was systematically varied by tuning interaction strength between carbon atoms and the template in a mimetic nanocasting process. Effects of temperature and mesopore size on methane transport in HNPCs were also studied. Our study shows that increased mesopore wall surface roughness changes the character of the gas-wall interaction from specular to diffuse, while the gas-gas interaction is diminished due to the decrease of adsorption density. Effects of the mesopore wall surface morphology are the most significant at low temperatures and in small channels. Our systematic study provides a better understanding of the transport mechanisms of light gases through carbon nanotube composite membranes in experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

The optimal rolling of a sphere, with twisting but without slipping

The problem of a sphere rolling on the plane, with twisting but without slipping, is considered. It is required to roll the sphere from one configuration to another in such a way that the minimum of the action is attained. We obtain a complete parametrization of the extremal trajectories and analyse the natural symmetries of the Hamiltonian system of the Pontryagin maximum principle (rotations and reflections) and their fixed points. Based on the estimates obtained for the fixed points we prove upper estimates for the cut time, that is, the moment of time when an extremal trajectory loses optimality. We consider the problem of re-orienting the sphere in more detail; in particular, we find diffeomorphic domains in the pre-image and image of the exponential map which are used to construct the optimal synthesis. Bibliography: 15 titles.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Fast All-sky Radiation Model for Solar applications (FARMS) [SWR-16-18]

The Fast All-sky Radiation Model for Solar applications (FARMS) is used to compute cloudy irradiance. Radiative transfer (RT) models simulating broadband solar radiation have been widely used by atmospheric scientists to model solar resources for various energy applications such as operational forecasting. Due to the complexity of solving the RT equation, the computation under cloudy conditions can be extremely time consuming though many approximations (e.g. two-stream approach and delta-M truncation scheme) have been utilized. Thus, a more efficient RT model is crucial for model developers as a new option for approximating solar radiation at the land surface with minimal loss of accuracy. We have developed a fast all-sky radiation model for solar applications (FARMS) using the simplified clear-sky RT model, REST2, and simulated cloud transmittances and reflectances from the Rapid Radiation Transfer Model (RRTM) with a sixteen-stream Discrete Ordinates Radiative Transfer (DISORT). Simulated lookup tables (LUTs) of cloud transmittances and reflectances were created by varying cloud optical thicknesses, cloud particle sizes, and solar zenith angles. Equations with optimized parameters were fitted to the cloud transmittances and reflectances to develop the model. Using this model the all-sky solar irradiance at the land surface can be computed rapidly by combining REST2 with the cloud transmittances and reflectances. This new RT model is more than 1000 times faster than those currently utilized in solar resource assessment and forecasting since it does not explicitly solve the RT equation for each individual cloud condition. Our results indicate the accuracy of the fast radiative transfer model is comparable to or better than two-stream approximation in term of computing cloud transmittance and solar radiation.

Xie, Yu↗

DOE OSTI2023

Fast All-sky Radiation Model for Solar applications (FARMS) 2023 [SWR-16-18]

Xie, Yu↗

DOE OSTI2024

Modeling and simulation study for the design of the Fuel Interrogation and Examination using Submersible Tomography Analysis Mk II instrument

Here, the design of a submersible, gamma-ray tomography system for imaging irradiated nuclear fuel is described. The system—named Fuel Interrogation and Examination using Submersible Tomography Analysis (FIESTA) Mk. II—is a variation on a previous Mk. I I design, which was developed to non-destructively image fuel capsules irradiated in the Advanced Test Reactor at the Idaho National Laboratory. The FIESTA system uses a combination of transmission computed tomography and emission computed tomography to image the restructuring and fission product migration at different points of burnup. Changes made to FIESTA Mk. I reflect the revised design requirements and a need to reduce background noise, largely originating from downscattered photons from fuel and transmission source. The computational design and radiation transport simulations are described.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗

DOE OSTI2023

The Impact of Circumsolar Diffuse Radiation on the Numerical Computation and Forecasting of DNI

Weather Research and Forecasting model with solar extensions (WRF-Solar) uses the Fast All-sky Radiation Model for Solar applications (FARMS) to predict solar radiation from the forecasted atmospheric gases, aerosols, and clouds. The Beer-Bouguer-Lambert law utilized by FARMS as well as other radiative transfer models assumes Direct Normal Irradiance (DNI) is a narrow beam only covering the sun disk. This assumption is interpreted differently in solar observations by pyrheliometers where the circumsolar diffuse radiation is accounted. This study precisely computes circumsolar diffuse radiation in all-sky conditions using a radiative transfer model based on a parameterization of precomputed cloud transmittance and reflectance. The model is implemented in WRF-Solar to provide day-ahead DNI forecast in the north America. The computation and forecasting of DNI is compared with the Beer-Bouguer-Lambert law to understand the impact of circumsolar diffuse radiation.

aerosols↗

DOE OSTI2011

An Insight into the Interaction Mode Between CheB and Chemoreceptor from Two Crystal Structures of CheB Methylesterase Catalytic Domain

We have determined 2.2 {angstrom} resolution crystal structure of Thermotoga maritima CheB methylesterase domain to provide insight into the interaction mode between CheB and chemoreceptors. T. maritima CheB methylesterase domain has identical topology of a modified doubly-wound {alpha}/{beta} fold that was observed from the previously reported Salmonella typhimurium counterpart, but the analysis of the electrostatic potential surface near the catalytic triad indicated considerable charge distribution difference. As the CheB demethylation consensus sites of the chemoreceptors, the CheB substrate, are not uniquely conserved between T. maritima and S. typhimurium, such surfaces with differing electrostatic properties may reflect CheB regions that mediate protein-protein interaction. Via the computational docking of the two T. maritima and S. typhimurium CheB structures to the respective T. maritima and Escherichia coli chemoreceptors, we propose a CheB:chemoreceptor interaction mode.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

A partially reflecting random walk on spheres algorithm for electrical impedance tomography

In this work, we develop a probabilistic estimator for the voltage-to-current map arising in electrical impedance tomography. This novel so-called partially reflecting random walk on spheres estimator enables Monte Carlo methods to compute the voltage-to-current map in an embarrassingly parallel manner, which is an important issue with regard to the corresponding inverse problem. Our method uses the well-known random walk on spheres algorithm inside subdomains where the diffusion coefficient is constant and employs replacement techniques motivated by finite difference discretization to deal with both mixed boundary conditions and interface transmission conditions. We analyze the global bias and the variance of the new estimator both theoretically and experimentally. Subsequently, the variance of the new estimator is considerably reduced via a novel control variate conditional sampling technique which yields a highly efficient hybrid forward solver coupling probabilistic and deterministic algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Preface: Special Topic on Advances in Density Functional Theory

This Special Topic Issue on the Advances in Density Functional Theory, published as a celebration of the fifty years of density functional theory, contains a retrospective article, a perspective article, and a collection of original research articles that showcase recent theoretical advances in the field. It provides a timely discussion reflecting a cross section of our understanding, and the theoretical and computational developments, which have significant implications in broad areas of sciences and engineering.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2017

Estimate of Joule Heating in a Flat Dechirper

We have performed Joule power loss calculations for a flat dechirper. We have considered the configurations of the beam on-axis between the two plates—for chirp control—and for the beam especially close to one plate—for use as a fast kicker. Our calculations use a surface impedance approach, one that is valid when corrugation parameters are small compared to aperture (the perturbative parameter regime). In our model we ignore effects of field reflections at the sides of the dechirper plates, and thus expect the results to underestimate the Joule losses. The analytical results were also tested by numerical, time-domain simulations. We find that most of the wake power lost by the beam is radiated out to the sides of the plates. For the case of the beam passing by a single plate, we derive an analytical expression for the broad-band impedance, and—in Appendix B—numerically confirm recently developed, analytical formulas for the short-range wakes. While our theory can be applied to the LCLS-II dechirper with large gaps, for the nominal apertures we are not in the perturbative regime and the reflection contribution to Joule losses is not negligible. With input from computer simulations, we estimate the Joule power loss (assuming bunch charge of 300 pC, repetition rate of 100 kHz) is 21 W/m for the case of two plates, and 24 W/m for the case of a single plate.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗