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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Heterotropic roles of divalent cations in the establishment of allostery and affinity maturation of integrin αXβ2

Allosteric activation and silencing of leukocyte β2-integrins transpire through cation-dependent structural changes, which mediate integrin biosynthesis and recycling, and are essential to designing leukocyte-specific drugs. Stepwise addition of Mg 2+ reveals two mutually coupled events for the αXβ2 ligand-binding domain—the αX I-domain—corresponding to allostery establishment and affinity maturation. Electrostatic alterations in the Mg 2+ -binding site establish long-range couplings, leading to both pH- and Mg 2+ -occupancy-dependent biphasic stability change in the αX I-domain fold. The ligand-binding sensorgrams show composite affinity events for the αX I-domain accounting for the multiplicity of the αX I-domain conformational states existing in the solution. On cell surfaces, increasing Mg 2+ concentration enhanced adhesiveness of αXβ2. This work highlights how intrinsically flexible pH- and cation-sensitive architecture endows a unique dynamic continuum to the αI-domain structure on the intact integrin, thereby revealing the importance of allostery establishment and affinity maturation in both extracellular and intracellular integrin events.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhanced pozzolanic reactivity in hydrogen-form zeolites as supplementary cementitious materials

Pozzolans rich in silica and alumina react with lime to form cementing compounds and are incorporated into portland cement as supplementary cementitious materials (SCMs). However, pozzolanic reactions progress slower than portland cement hydration, limiting their use in modern construction due to insufficient early-age strength. Hence, alternative SCMs that enable faster pozzolanic reactions are necessary including synthetic zeolites, which have high surface areas and compositional purity that indicate the possibility of rapid pozzolanic reactivity. Synthetic zeolites with varying cation composition (Na-zeolite, H-zeolite), SiO 2 /Al 2 O 3 ratio, and framework type were evaluated for pozzolanic reactivity via Ca(OH) 2 consumption using ion exchange and in-situ X-ray diffraction experiments. Na-zeolites exhibited limited exchange reactions with KOH and Ca(OH) 2 due to the occupancy of acid sites by Na + and hydroxyl groups. Meanwhile, H-zeolites readily adsorbed K + and Ca 2+ from a hydroxide solution by exchanging cations with H + at Brønsted acid sites or cation adsorption at vacant acid sites. By adsorbing cations, the H-zeolite reduced the pH and increased Ca 2+ solubility to promote pozzolanic reactions in a system where Ca(OH) 2 dissolution/diffusion was a rate limiting factor. High H-zeolite reactivity resulted in 0.8 g of Ca(OH) 2 consumed per 1 g of zeolites after 16 h of reaction versus 0.4 g of Ca(OH) 2 consumed per 1 g of Na-zeolite. The H-zeolite modulated the pore fluid alkalinity and created a low-density amorphous silicate phase via mechanisms analogous to two-step C-S-H nucleation experiments. Finally, controlling these reaction mechanisms is key to developing next generation pozzolanic cementitious systems with comparable hydration rates to portland cement.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydrogen Localization and Cluster Formation in α-Zr from First-Principles Investigations

We report alpha-zirconium (α-Zr) is a hydrogen atom host material used in nuclear energy and semiconducting applications due to Zr's excellent properties such as corrosion resistance, low thermal neutrons cross-section, and thermodynamically favorable interstitial sequestering of H atoms. Herein we use density functional theory simulations to systematically analyze the initial stages of H insertion in the Zr matrix, and determine optimal hydrogen localization, distribution, and clustering tendencies from a thermodynamics and kinetics perspective. Our results suggest that H occupation of tetrahedral sites is strongly favored, consistent with previous experimental and theoretical studies. Further, a cooperative effect in H localization is shown where H atoms favor clustering. The H pair is found to be the most stable by occupying tetrahedral sites with pairs at second nearest-neighbor positions (TTn2). Among the four H atom clusters, the most favorable configuration has two TTn2 pairs forming "box " or "zig-zag" shaped-cluster with the pairs separated by 3.03 or 3.25 Å, respectively. Nudged elastic band simulations suggest that the formation of TTn2 is facile and is limited by the small diffusion barrier of the monomer of less than 0.1 eV. Further, the formation routes for the 4H atom clusters are also presented. The current study can serve as a foundation to systematically model H atom clustering in metals and alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A comparison between residential relocation timing of Sydney and Chicago residents: A Bayesian survival analysis

We report that understanding households' behaviour in residential relocation timing is of great importance in the field of transport engineering and economics. This research aims to develop a residential relocation model by considering the potential dynamic impacts of other households' decisions and variables, including economic and demographic attributes, housing features, intra-household decision-making structures, travel mode choice, and other life-course attributes. A multivariate parametric survival model with both fixed and time-varying covariates is developed. To the best of the authors' knowledge, this study is the first paper in the literature of residential relocation timing to propose the use of a Bayesian model in contrast to the widely used classic frequentist approach and have conducted a discussion on its advantages. An emerging residential relocation dataset collected for two cities in Australia and the USA (Sydney and Chicago cities) has been used, which covers residence, vehicle ownership, occupation, education, economic and demographic attributes of respondents. A comprehensive comparison between the results of two cities and a comparison between two Bayesian and frequentist approaches are made. This study confirms the impact of life-course variables, intra-household decision-making behaviours, and sociodemographic attributes on home mobility. According to the model outputs, the accelerating or decelerating impact of explanatory variables on the relocation timing has been almost the same in the two cities. The Bayesian model was confirmed to have some advantages over the frequentist model, including being straightforward to interpret, availability of making inferences on the results, and ease of handling complex models, and optimisation convergence complexities.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Assessing the hygrothermal performance of bio-based materials in building wall systems

Building envelope systems are crucial in regulating thermal and moisture exchange between interior and exterior environments, accounting for approximately 28 % of building energy consumption in the United States with walls being the primary contributors. Improper selection of building envelope materials can lead to moisture-related issues, reduced resilience, and compromised durability. Hygrothermal performance assessment is a key factor in efficient building design. As such, improving the energy and hygrothermal performance of opaque wall materials, through careful assessment of material choices, is essential to enhancing building resilience, lowering energy costs, and improving occupant comfort. As the building industry seeks new strategies to reduce material energy intensity, bio-based materials emerge as a promising solution. However, their long-term hygrothermal performance in building envelope systems remains underexplored. To fill this gap, this study evaluates the hygrothermal behavior of 13 bio-based materials in residential wall systems across three U.S. climate zones. Laboratory experiments were performed to measure material properties such as density, thermal conductivity, moisture transmission, and sorption isotherms. These data were integrated into the WUFI® simulation tool to assess wall hygrothermal performance in Houston, Baltimore, and Chicago. A three-phase modeling approach was used: (1) baseline residential walls with oriented strand board (OSB) and gypsum board; (2) replacing OSB with bio-based materials; and (3) replacing drywall with bio-based materials. Results showed that the evaluated bio-based materials maintained acceptable moisture thresholds of ≤ 16 % across all climates, confirming their viability as an alternative for current sheathing materials. Furthermore, this study provides a foundation for future research and innovation in material science on the use of certain bio-based materials in high-performance, low energy use residential construction. Ultimately, providing critical data, offering a database of bio-based material properties, and supplying a simulation-based approach will help designers make informed decisions for future efficient building practices.

Bio-based materials↗
DOE OSTI2021

Accelerated impurity solver for DMFT and its diagrammatic extensions

Here, we present ComCTQMC, a GPU accelerated quantum impurity solver. It uses the continuous-time quantum Monte Carlo (CTQMC) algorithm wherein the partition function is expanded in terms of the hybridisation function (CT-HYB). ComCTQMC supports both partition and worm-space measurements, and it uses improved estimators and the reduced density matrix to improve observable measurements whenever possible. ComCTQMC efficiently measures all one and two-particle Green's functions, all static observables which commute with the local Hamiltonian, and the occupation of each impurity orbital. ComCTQMC can solve complex-valued impurities with crystal fields that are hybridized to both fermionic and bosonic baths. Most importantly, ComCTQMC utilizes graphical processing units (GPUs), if available, to dramatically accelerate the CTQMC algorithm when the Hilbert space is sufficiently large. We demonstrate acceleration by a factor of over 600 (100) in a simulation of δ-Pu at 600 K with (without) crystal fields. In easier problems, the GPU offers less impressive acceleration or even decelerates the CTQMC. Here we describe the theory, algorithms, and structure used by ComCTQMC in order to achieve this set of features and level of acceleration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

CSPlib: A performance portable parallel software toolkit for analyzing complex kinetic mechanisms

Computational singular perturbation (CSP) is a method to analyze dynamical systems. It targets the decoupling of fast and slow dynamics using an alternate linear expansion of the right-hand side of the governing equations based on eigenanalysis of the associated Jacobian matrix. This representation facilitates diagnostic analysis, detection and control of stiffness, and the development of simplified models. For this work, we have implemented CSP in a C++ open-source library CSPlib using the Kokkos parallel programming model to address portability across diverse heterogeneous computing platforms, i.e., multi/many-core CPUs and GPUs. We describe the CSPlib implementation and present its computational performance across different computing platforms using several test problems. Specifically, we test the CSPlib performance for a constant pressure ignition reactor model on different architectures, including IBM Power 9, Intel Xeon Skylake, and NVIDIA V100 GPU. The size of the chemical kinetic mechanism is varied in these tests. As expected, the Jacobian matrix evaluation, the eigensolution of the Jacobian matrix, and matrix inversion are the most expensive computational tasks. When considering the higher throughput characteristic of GPUs, GPUs performs better for small matrices with higher occupancy rate. CPUs gain more advantages from the higher performance of well-tuned and optimized linear algebra libraries such as OpenBLAS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A traffic accident dataset for Chattanooga, Tennessee

This publication presents an annotated accident dataset which fuses traffic data from radar detection sensors, weather condition data, and light condition data with traffic accident data (as illustrated in Fig. 1) in a format that is easy to process using machine learning tools, databases, or data workflows. The purpose of this data is to analyze, predict, and detect traffic patterns when accidents occur. Each file contains a timeseries of traffic speeds, flows, and occupancies at the sensor nearest to the accident, as well as 5 neighboring sensors upstream and downstream. It also contains information about the accident type, date, and time. In addition to the accident data, we provide baseline data for typical traffic patterns during a given time of day. Overall, the dataset contains 6 months of annotated traffic data from November 2020 to April 2021. During this timeframe, and 361 accidents occurred in the monitored area around Chattanooga, Tennessee. This dataset served as the basis for a study on topology-aware automated accident detection for a companion publication [1].

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Reinforcement learning building control approach harnessing imitation learning

Reinforcement learning (RL) has shown significant success in sequential decision making in fields like autonomous vehicles, robotics, marketing and gaming industries. This success has attracted the attention to the RL control approach for building energy systems which are becoming complicated due to the need to optimize for multiple, potentially conflicting, goals like occupant comfort, energy use and grid interactivity. However, for real world applications, RL has several drawbacks like requiring large training data and time, and unstable control behavior during the early exploration process making it infeasible for an application directly to building control tasks. To address these issues, an imitation learning approach is utilized herein where the RL agents starts with a policy transferred from accepted rule based policies and heuristic policies. This approach is successful in reducing the training time, preventing the unstable early exploration behavior and improving upon an accepted rule-based policy - all of these make RL a more practical control approach for real world applications in the domain of building controls.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Multi-criteria thermal resilience certification scheme for indoor built environments during heat waves

With climate change, the indoor built environment is expected to significantly influence the occupant's safety and well-being. A novel multi-criteria thermal resilience certification scheme for indoor built environments during extreme heat events is proposed in this paper. The certification scheme considers overheating, thermal comfort, heat stress, and hygrothermal discomfort in built environments. These criteria are quantified using key performance indicators like indoor overheating degree, hours of exceedance, wet-bulb globe temperature, and heat index, respectively. This scheme is developed based on existing best practices like standards, rating systems, and literature. The scheme is implemented on a benchmark building energy performance model for detached post-World War II dwellings in Belgium as a case study using weather data measured from the City of Brussels. The indoor overheating in the reference dwelling is assessed with a static threshold of 27 °C for the bedrooms and adaptive thresholds for other areas. The analysis found that the building performance is within the defined threshold levels throughout the heat wave duration for all criteria. Therefore, the reference dwelling got a maximum attainable score of four points and is rated five-star for thermal resilience during heat waves. The proposed certification scheme is intended as a standardized framework and highlights the need for further revisions in building performance policies and guidelines.

Climate change↗
DOE OSTI2020

Assessment of peak power demand reduction available via modulation of building ventilation systems.

Peak power demand strains electrical grids and increases cost of electricity generation, transmission and distribution infrastructure. Many studies have examined ways of reducing peak power demand, including modification of room air temperature setpoints or reduction of lighting levels. However, very few or no studies have examined the peak power reduction resource offered by temporary curtailment of building ventilation systems. For this reason, we conducted a simulation campaign in which we examined the resource offered by temporary ventilation curtailment in commercial buildings of different use types across the United States and in residences in the state of California, with the essential constraint that any changes resulted in air quality acceptable to occupants through additional ventilation to compensate for the curtailment. To do this, we employed previously validated building models implemented in the airflow and contaminant transport tool CONTAM and building thermal and systems modeling tool EnergyPlus, in some cases co-simulated. Overall, results show savings are highly dependent on building type and climate but range from 0–2 W/ft 2 and up to 40% of total peak building power demand. Depending on building type, this power shed can be conducted for 1.5–8 h before acute exposure or odor concerns are expected, assuming a safety factor of 2. This reduction is of the same magnitude as that offered by thermal control strategies such as setpoint increase, or from lighting reduction strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

The good, the bad, and the ugly: Data-driven load profile discord identification in a large building portfolio

Reducing the overall energy consumption and associated greenhouse gas emissions in the building sector is essential for meeting our future sustainability goals. Recently, smart energy metering facilities have been deployed to enable monitoring of energy consumption data with hourly or subhourly temporal resolution. This unprecedented data collection has created various opportunities for advanced data analytics involving load profiles (e.g., building energy benchmarking programs, building-to-grid integration, and calibration of urban-scale energy models). These applications often need preprocessing steps to detect daily load profile discords, such as: 1) outliers due to system malfunctions (the bad) and 2) irregular energy consumption patterns, such as those resulting from holidays (the ugly) compared to normal consumption patterns (the good). However, current preprocessing methods predominantly focus on filtering using statistical threshold values, which fail to capture the contextual discords of daily profiles. In addition, discord detection algorithms in building research are often aimed at finding individual building-level discords, which are not suitable at a large scale. Thus, here, we develop a method for automated load profile discord identification (ALDI) in a large portfolio of buildings (more than 100 buildings). Specifically, ALDI 1) uses the matrix profile (MP) method to quantify the similarities of daily subsequences in time series meter data, 2) compares daily MP values with typical-day MP distributions using the Kolmogorov-Smirnov test, and 3) identifies daily load profile discords in a large building portfolio. We evaluate ALDI using the metering data of both an academic campus and a residential neighborhood. Our results demonstrate that ALDI efficiently discovers measurement errors by system malfunctions and low energy consumption days in the academic campus portfolio, and it detects unique load shape patterns likely driven by occupant behavior and extreme weather conditions in the residential neighborhood.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

A method to generate heating and cooling schedules based on data from connected thermostats

Internet-connected thermostats are a promising new source of temperature and operational data in homes because they record inside temperatures, setpoints, and HVAC runtimes every five minutes. Over 20 million Internet-connected thermostats have already been installed in American homes. Data from about 20,000 connected thermostats were collected and organized by climate zone, number of occupants, floor area, and day type. A method was developed to create up to 40 representative temperature schedules which, together, can more accurately capture the diversity of heating and cooling behaviors. These results are suitable for input into schedules for building energy simulation models. This information enables more realistic simulations of American heating and cooling behavior, leading to more accurate estimates of energy consumption and savings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

What are the Impacts on the HVAC System when it Provides Frequency Regulation? – A Comprehensive Case Study with a Multi-Zone Variable Air Volume (VAV) System

Heating, ventilation, and air-conditioning (HVAC) systems in commercial buildings have proven to be a great asset for providing secondary frequency regulation (FR) service to the power grid. However, how the provision of FR service affects the HVAC system Quality of Service (QOS) is still largely unknown. In particular, there exists a controversy regarding the energy efficiency impact. This paper investigates how a HVAC system performance and its associated controls are impacted during and after the FR service. For the assessment, we developed a dynamic Modelica-based medium office building model as a virtual testbed with the Air Handling Unit (AHU) fans providing the FR service. Different regulation capacities (demand levels) and standard test signals under various load profiles in the U.S. are considered. The results show that FR has little or no impact on the HVAC operation and occupant thermal comfort while the building is providing the service if an appropriate regulation capacity is pre-determined. However, if the regulation capacity is overestimated, the quality of the FR service provided by the HVAC system and the HVAC energy efficiency will be affected due to the equipment operating constraints. In addition, the AHU supply air temperature fluctuates, and the controller cannot maintain the desired setpoint as the FR magnitude is increased. After the FR service time, the system takes a certain period to return to normal operation. The recovery period extends with the increase in the FR magnitude. For this case study, there exists a control conflict between the FR control and the existing HVAC control (from ASHRAE Guideline 36-2018) during high load conditions, causing the fan speed to saturate. The fan power consumption could increase significantly; up to 77% increase compared to the baseline was observed. This case study demonstrates that the HVAC system controls need to be enhanced and adapted to minimize the interaction between the FR controller and the indoor environmental controls in order to preserve the HVAC system QOS while (during and after) providing satisfactory FR service.

Lu, Xing↗
DOE OSTI2021

Resilient cooling strategies – A critical review and qualitative assessment

The global effects of climate change will increase the frequency and intensity of extreme events such as heatwaves and power outages, which have consequences for buildings and their cooling systems. Buildings and their cooling systems should be designed and operated to be resilient under such events to protect occupants from potentially dangerous indoor thermal conditions. This study performed a critical review on the state-of-the-art of cooling strategies, with special attention to their performance under heatwaves and power outages. We proposed a definition of resilient cooling and described four criteria for resilience—absorptive capacity, adaptive capacity, restorative capacity, and recovery speed —and used them to qualitatively evaluate the resilience of each strategy. The literature review and qualitative analyses show that to attain resilient cooling, the four resilience criteria should be considered in the design phase of a building or during the planning of retrofits. The building and relevant cooling system characteristics should be considered simultaneously to withstand extreme events. A combination of strategies with different resilience capacities, such as a passive envelope strategy coupled with a low-energy space-cooling solution, may be needed to obtain resilient cooling. Finally, a further direction for a quantitative assessment approach has been pointed out.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Evaluation of Phase Change Plaster/Paste Composites for Building Envelopes

Thermal energy storage (TES) materials increase a building’s thermal mass and provide the flexibility to shave and time-shift energy use. These materials are needed to enable grid-interactive efficient buildings, allowing building occupants to lower costs by leveraging free ambient heating/cooling as well as shifting consumption to cheaper electricity periods. Phase change materials (PCMs) that store heat through a solid-liquid/solid-solid transformation are of particular interest for TES because of their ability to store large amounts of energy across a constant temperature or very small temperature range. Furthermore, previous studies on PCM building envelopes evaluated products that may only be incorporated as part of new construction and are not easily applicable to existing, energy-intensive buildings. In this work, we leverage laboratory PCM characterization and whole-building energy simulation to study the energy and cost savings of PCM plaster/paste coatings, which can be applied post construction to both new builds and retrofits of existing buildings (about 40% of residential buildings in the United States fall into the retrofit category). We evaluated the energy impact of PCM plaster/paste composites for a single-family residential building in the United States, including layer design (location and thickness), composite properties (phase change temperature, energy density, and shape of the enthalpy curve), and U.S. climate zone. The enthalpy curve shape of PCM shows that phase change temperature and energy density are not the only two parameters that must be considered for PCM selection. Maximizing the energy density amid the effective TES zone is key to boosting energy savings. We also studied PCM price targets with the aim of achieving reasonable payback periods based on both block and time-of-use electricity rates. Moreover, we developed an empirical equation to provide a rough estimate of the energy savings potential of incorporating PCM without the need to perform detailed simulations. These results will help guide the selection and design of PCM plaster/paste composite elements for residential building envelopes.

ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION↗
DOE OSTI2021

Experimental investigation on thermal inertia characterization of commercial buildings for demand response

Characterizing the thermal inertia of commercial buildings is of great importance in quantifying demand flexibility. Experimental tests can be used to investigate the thermal inertia of commercial buildings. However, existing studies tend to be qualitative and have limited scope. In this study, a comprehensive field test has been performed to assess the thermal inertia of commercial buildings. In this field test, six buildings are selected with different sizes, vintages, and types of heating, ventilation, and air conditioning (HVAC) systems to represent the majority of the U.S. commercial building stock. We quantify the thermal inertia with building operation data collected under various thermostat excitation signals. We then studied the relationship between thermal inertia and intrinsic properties, such as floor area, HVAC system, etc., as well as the operation condition indicators such as outdoor air temperature, zone temperature, and occupancy. The testing results indicate that the median values of the normalized charge response time and the normalized discharge response time of the five buildings are 1~5 hr/ °C and -5~-1 hr/ °C, respectively. The results also show that the thermal inertia of commercial buildings may be sensitive to the HVAC system type but not the floor area or location of zones, i.e., core vs. perimeter. Finally, our results suggest that the relationships between the charging/discharging normalized response time and the zone/outdoor temperature may vary among zones and be highly nonlinear.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Real time side-by-side experimental validation of energy and comfort performance of a zero net energy retrofit package for small commercial buildings

Making buildings zero-net energy (ZNE) is one of the major strategies for achieving carbon emission reduction goals. For this strategy to be successful, it entails a very significant reduction in energy use – 50% or more. In small commercial buildings, however, owners and building management teams usually have limited resources for identifying, analyzing, and procuring appropriate retrofit measures for reducing such use. An approach to overcome this limitation is the development of bundles of energy efficiency measures that can be presented to building owners/operators as a comprehensive package. The research presented in this paper focuses on an experimental evaluation of the impacts of a retrofit package developed for small office buildings in California. Performing this evaluation in a full-scale whole-building integrated systems test facility allowed a side-by-side evaluation in real time, against a reference case, of the impact of the retrofit package not only on energy use but also on visual and thermal comfort. Here, the retrofit package evaluated is comprised of a combination of HVAC, lighting (including daylighting), and plug load measures. The evaluation occurred at different times of the year in order to account for seasonal variations in environmental conditions, including solar angles and weather. The experimental facility allowed testing for two different façade orientations: south and west. Results show that the proposed ZNE retrofit package can save significant amounts of energy for small commercial buildings. During cooling-prevalent periods, total energy savings were 65% for south orientation and 68% for west orientation; during heating-prevalent periods total energy savings were 22% for south orientation and 25% for west orientation. Measurements indicate that the ZNE retrofit package resulted in small but not very significant changes in comfort levels for building occupants.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗