SEARCH · Engineering Papers

Results for “occupancy modeling”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18

All sources NASA NTRS DOE OSTI

NASA NTRS2010

Space Suit CO2 Washout During Intravehicular Activity

Space suit carbon dioxide (CO2) washout refers to the removal of CO2 gas from the oral-nasal area of a suited astronaut's (or crewmember's) helmet using the suit's ventilation system. Inadequate washout of gases can result in diminished mental/cognitive abilities as well as headaches and light headedness. In addition to general discomfort, these ailments can impair an astronaut s ability to perform mission-critical tasks ranging from flying the space vehicle to performing lunar extravehicular activities (EVAs). During design development for NASA s Constellation Program (CxP), conflicting requirements arose between the volume of air flow that the new Orion manned space vehicle is allocated to provide to the suited crewmember and the amount of air required to achieve CO2 washout in a space suit. Historically, space suits receive 6.0 actual cubic feet per minute (acfm) of air flow, which has adequately washed out CO2 for EVAs. For CxP, the Orion vehicle will provide 4.5 acfm of air flow to the suit. A group of subject matter experts (SM Es) among the EVA Systems community came to an early consensus that 4.5 acfm may be acceptable for low metabolic rate activities. However, this value appears very risky for high metabolic rates, hence the need for further analysis and testing. An analysis was performed to validate the 4.5 acfm value and to determine if adequate CO2 washout can be achieved with the new suit helmet design concepts. The analysis included computational fluid dynamic (CFD) modeling cases, which modeled the air flow and breathing characteristics of a human wearing suit helmets. Helmet testing was performed at the National Institute of Occupational Safety and Health (NIOSH) in Pittsburgh, Pennsylvania, to provide a gross-level validation of the CFD models. Although there was not a direct data correlation between the helmet testing and the CFD modeling, the testing data showed trends that are very similar to the CFD modeling. Overall, the analysis yielded results that were better than anticipated, with a few unexpected findings that could not easily be explained. Results indicate that 4.5 acfm is acceptable for CO2 washout and helmet design. This paper summarizes the results of this CO2 washout study.

Augustine, Phillip M.↗

DOE OSTI2020

Extensions to models of the galaxy–halo connection

ABSTRACT We explore two widely used empirical models for the galaxy–halo connection, subhalo abundance matching (SHAM) and the halo occupation distribution (HOD), and compare them with the hydrodynamical simulation IllustrisTNG (TNG) for multiple statistics quantifying the galaxy distribution at $n_{\rm gal}\approx 1.3\times 10^{-3}\, ({\rm Mpc}\,h^{-1})^{-3}$. We observe that in their most straightforward implementations, both models fail to reproduce the two-point clustering measured in TNG. We find that SHAM models that use the relaxation velocity, Vrelax, and the peak velocity, Vpeak, perform best, and match the clustering reasonably well, although neither captures adequately the one-halo clustering. Splitting the total sample into sub-populations, we discover that SHAM overpredicts the clustering of high-mass, blue, star-forming, and late-forming galaxies and underpredicts that of low-mass, red, quiescent, and early-forming galaxies. We also study various baryonic effects, finding that subhaloes in the dark-matter-only simulation have consistently higher values of their SHAM-proxy properties than their full-physics counterparts. We then consider a 2D implementation of the HOD model augmented with a secondary parameter (environment, velocity anisotropy, σ2Rhalf-mass, and total potential) tuned so as to match the two-point clustering of the IllustrisTNG galaxies on large scales. We analyse these galaxy populations adopting alternative statistical tools such as galaxy–galaxy lensing, void–galaxy cross-correlations, and cumulants of the density field, finding that the hydrodynamical galaxy distribution disfavours σ2Rhalf-mass and the total potential as secondary parameters, while the environment and velocity anisotropy samples are consistent with full physics across all statistical probes examined. Our results demonstrate the power of examining multiple statistics for determining the secondary parameters that are vital for understanding the galaxy–halo connection.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

The Aemulus Project. VI. Emulation of Beyond-standard Galaxy Clustering Statistics to Improve Cosmological Constraints

Abstract There is untapped cosmological information in galaxy redshift surveys in the nonlinear regime. In this work, we use the Aemulus suite of cosmological N -body simulations to construct Gaussian process emulators of galaxy clustering statistics at small scales (0.1–50 h −1 Mpc) in order to constrain cosmological and galaxy bias parameters. In addition to standard statistics—the projected correlation function w p ( r p ), the redshift-space monopole of the correlation function ξ 0 ( s ), and the quadrupole ξ 2 ( s )—we emulate statistics that include information about the local environment, namely the underdensity probability function P U ( s ) and the density-marked correlation function M ( s ). This extends the model of Aemulus III for redshift-space distortions by including new statistics sensitive to galaxy assembly bias. In recovery tests, we find that the beyond-standard statistics significantly increase the constraining power on cosmological parameters of interest: including P U ( s ) and M ( s ) improves the precision of our constraints on Ω m by 27%, σ 8 by 19%, and the growth of structure parameter, f σ 8 , by 12% compared to standard statistics. We additionally find that scales below ∼6 h −1 Mpc contain as much information as larger scales. The density-sensitive statistics also contribute to constraining halo occupation distribution parameters and a flexible environment-dependent assembly bias model, which is important for extracting the small-scale cosmological information as well as understanding the galaxy–halo connection. This analysis demonstrates the potential of emulating beyond-standard clustering statistics at small scales to constrain the growth of structure as a test of cosmic acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Enhancing DESI DR1 full-shape analyses using HOD-informed priors

We present an analysis of DESI Data Release 1 (DR1) that incorporates Halo Occupation Distribution (HOD)-informed priors into Full-Shape (FS) modeling of the power spectrum based on cosmological perturbation theory (PT). By leveraging physical insights from the galaxy-halo connection, these HOD-informed priors on nuisance parameters substantially mitigate projection effects in extended cosmological models that allow for dynamical dark energy. The resulting credible intervals now encompass the posterior maximum from the baseline analysis using gaussian priors, eliminating a significant posterior shift observed in baseline studies. In the ΛCDM framework, a combined DESI DR1 FS information and constraints from the DESI DR1 baryon acoustic oscillations (BAO) — including Big Bang Nucleosynthesis (BBN) constraints and a weak prior on the scalar spectral index — yields Ω m = 0.2994 ± 0.0090 and σ 8 = 0.836$^{+0.024}_{-0.027}$, representing improvements of approximately 4% and 23% over the baseline analysis, respectively. For the w 0 w a CDM model, our results from various data combinations are highly consistent, with all configurations converging to a region with w 0 > -1 and w a < 0. This convergence not only suggests intriguing hints of dynamical dark energy but also underscores the robustness of our HOD-informed prior approach in delivering reliable cosmological constraints.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Precision Mass Measurement of the Proton Dripline Halo Candidate 22 Al

Here, we report the first mass measurement of the proton-halo candidate 22 Al performed with the low energy beam ion trap facility’s 9.4 T Penning trap mass spectrometer at facility for rare isotope beams. This measurement completes the mass information for the lightest remaining proton-dripline nucleus achievable with Penning traps. 22 Al has been the subject of recent interest regarding a possible halo structure from the observation of an exceptionally large isospin asymmetry [J. Lee et al ., Large isospin asymmetry in Si22/O22 Mirror Gamow-Teller transitions reveals the halo structure of 22 Al , Phys. Rev. Lett. 125, 192503 (2020).]. The measured mass excess value of ME=18 092.5⁢(3) keV, corresponding to an exceptionally small proton separation energy of 𝑆𝑝=100.4⁢(8) keV, is compatible with the suggested halo structure. Our result agrees well with predictions from 𝑠⁢𝑑-shell USD Hamiltonians. While USD Hamiltonians predict deformation in the 22 Al ground state with minimal 1⁢𝑠 1/2 occupation in the proton shell, a particle-plus-rotor model in the continuum suggests that a proton halo could form at large quadrupole deformation. These results emphasize the need for a charge radius measurement to conclusively determine the halo nature.

binding energy↗

NASA NTRS1980

The National Transonic Facility - Status and operational planning

The National Transonic Facility is scheduled to be completed in 1982. Several technical concerns remain, including thermal stress constraints which may limit the rate at which temperatures can be changed, seal performance in the cryogenic environment, and the tunnel process controls which could affect data acquisition rate. The current design affords the capability of dealing with all these concerns if they become problems. The outstanding instrument need is a real-time model surface deformation measurement system. Finally, an examination of the occupancy cost and the cost of liquid nitrogen for high Reynolds number tests indicates that operating costs should not be an inhibiting factor in the use of the facility.

Howell, R. R.↗

NASA NTRS1989

Influence of gap states on the nonresonant second hyperpolarizabilities of conjugated organic polymers

The presence of conjugation and substitution defects introduces gap states in finite polyenes that are shown to influence the size and sign of the second molecular hyperpolarizability (SMH). Using a one-electron tight-binding model, the dependence of SMH on the defect-state occupancy and energy in finite polyenes is calculated. Defects can cause a significant decrease or enhancement of SMH by impeding charge delocalization or by creating partly filled bands (mimicking the one-band limit), respectively. Concomitant sign changes in SMH are predicted. Calculation results suggest strategies for designing molecules that can be either photochemically or electrochemically switched between states with considerably different SMHs.

Beratan, David N.↗

DOE OSTI2025

Evaluation of the Energy, Hygrothermal, and Thermal Capacity Performance of Cross-Laminated Timber

Cross-laminated timber (CLT) construction is gaining momentum in the US because it offers multiple advantages over traditional construction methods. Benefits that have received the most attention focus on constructability, the environment, and protection (e.g., blast resistance), although CLT construction is likely to offer other benefits, as well. Still, these have not been studied at length because such evaluations are costly, requiring long-term assessments in an actual building and specialized technical knowledge. Among the possible benefits, CLT construction likely provides a higher-performing building envelope. Using CLT panels to enclose a building means fewer joints in the opaque envelope than what is required in traditional stick-framed construction. Fewer joints mean fewer locations where the air- and water-resistive barrier (WRB) could be compromised; thus, a CLT building enclosure may require less maintenance and have a longer lifespan than a traditionally built structure because of fewer air and water leaks. In addition, CLT’s thermal mass moderates indoor temperatures, allowing the heating, ventilation, and air conditioning (HVAC) system to operate more efficiently during peak hours, reducing operational energy consumption throughout the lifetime of the CLT building (Salonvaara et al., 2022). Furthermore, more stable indoor temperatures can increase occupant comfort. The CLT’s thermal mass can also reduce energy costs by adjusting to utility time-of-use pricing without affecting occupant comfort. The ability of CLT buildings to bridge periods without HVAC operation prepares them for future grid interaction and provides a certain level of resilience against power outages. Researchers have attempted to quantify these benefits; however, their work is based on simplified simulations with numerous assumptions. To correctly understand the benefits, an actual building must be monitored. Therefore, information needs to be gathered on indoor and outdoor temperatures, HVAC energy consumption, thermostat setpoints, temperatures, and thermal transport in CLT components to comprehend how these parameters are affected by the CLT’s thermal mass. These data are needed to reduce the number of assumptions and calibrate simulation models to optimize HVAC controls to minimize overall energy consumption, reduce energy use and higher fees during peak demand, and maintain occupant comfort. Additionally, the calibrated simulation model allows the optimization exercise to be repeated in various US climates. Potential benefits can be tailored to buildings in various locations, and decisions can be made on where CLT construction could be most advantageous. Furthermore, monitoring and simulation results are needed to evaluate the durability of the CLT structures in different climates. This project’s researchers gathered information to help understand and quantify the benefits of CLT buildings concerning operational energy, moderated indoor temperatures, and comfort; the dynamic operation to provide grid services; and resilience in times of power outage. Through the corroboration of simulation models with real-world measurements, this study paves the way for extrapolating findings to other climatic zones and building typologies, thereby broadening the understanding of CLT’s multifaceted benefits and reinforcing its position as a material of choice in sustainable construction.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Development of a New Chelation Model: Bioassay Data Interpretation and Dose Assessment after Plutonium Intake via Wound and Treatment with DTPA

The administration of chelation therapy to treat significant intakes of actinides, such as plutonium, affects the actinide’s normal biokinetics. In particular, it enhances the actinide’s rate of excretion, such that the standard biokinetic models cannot be applied directly to the chelation-affected bioassay data in order to estimate the intake and assess the radiation dose. Here we propose a new chelation model that can be applied to the chelation-affected bioassay data after plutonium intake via wound and treatment with DTPA. In the proposed model, chelation is assumed to occur in the blood, liver, and parts of the skeleton. Ten datasets, consisting of measurements of 14 C-DTPA, 238 Pu, and 239 Pu involving humans given radiolabeled DTPA and humans occupationally exposed to plutonium via wound and treated with chelation therapy, were used for model development. The combined dataset consisted of daily and cumulative excretion (urine and feces), wound counts, measurements of excised tissue, blood, and post-mortem tissue analyses of liver and skeleton. The combined data were simultaneously fit using the chelation model linked with a plutonium systemic model, which was linked to an ad hoc wound model. The proposed chelation model was used for dose assessment of the wound cases used in this study.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Hyper Suprime-Cam Year 3 results: Cosmology from galaxy clustering and weak lensing with HSC and SDSS using the emulator based halo model

We present cosmology results from a blinded joint analysis of cosmic shear, galaxy-galaxy weak lensing, and projected galaxy clustering, measured from the Hyper Suprime-Cam three-year (HSC-Y3) shape catalog and the Sloan Digital Sky Survey (SDSS) DR11 spectroscopic galaxy catalog—a cosmology analysis. We define luminosity-cut, and therefore nearly volume-limited, samples of SDSS galaxies to serve as the tracers of w p and as the lens samples for Δ⁢Σ in three spectroscopic redshift bins spanning the range 0.15± and Δ⁢Σ measurements, we use a single sample of about seven million source galaxies over 416 deg 2 , selected from HSC-Y3 based on having photometric redshifts (photo-z) greater than 0.75. The deep, high-quality HSC-Y3 data enable significant detections of the Δ⁢Σ signals, with integrated signal-to-noise ratio S/N~24 in the range 3≤R/[ℎ –1 Mpc]≤30 over the three lens samples. ξ ± has S/N ~19 in the range 8' ≤$\theta$ ≤5⁢0' and 30' ≤$\theta$ ≤15⁢0' for ξ + and ξ – , respectively. For cosmological parameter inference, we use the dark emulator package, combined with a halo occupation distribution prescription for the relation between galaxies and halos, to model w p and Δ⁢Σ down to quasinonlinear scales, and we estimate cosmological parameters after marginalizing over nuisance parameters. In our baseline analysis we employ an uninformative flat prior of the residual photo-z error, given by Π⁡(Δz ph )=$U$⁡(–1,1), to model a residual bias in the mean redshift of HSC source galaxies. Comparing the relative lensing amplitudes for Δ⁢Σ in the three redshift bins and for ξ ± with the single HSC source galaxy sample allows us to calibrate the photo-z parameter Δ⁢z ph to the precision of σ⁡(Δ⁢z ph )≃0.09. With these methods, we obtain a robust constraint on the cosmological parameters for the flat Λ⁢CDM model: S 8 =σ 8 ⁢(Ω m /0.3) 0.5 =$0.763^{+0.040}_{–0.036}$, or the best-constrained parameter given by $S^{'}_{8}$ = σ 8 ⁢(Ω m /0.3) 0.22 =0.721±0.028, determined with about 4% fractional precision. Based on multidimensional tension metrics, HSC-Y3 data exhibits about 2.5σ tension with the cosmological constraint inferred by Planck for the Λ⁢CDM model, and hints at a nonzero residual photo-z bias implying that the true mean redshift of the HSC galaxies at z ≳0.75 is higher than that implied by the original photo-z estimates.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

A Framework for Identifying Building Energy Models of Localized Utility Service Areas Using Smart Meter Data

Bottom-up load modeling of buildings offers a versatile approach to simulating baseline demand and scenarios of future technology evolution and adoption at the individual building level. This capability is essential to understanding how future load shapes may change with the adoption of electric equipment and vehicles, particularly as it relates to grid planning and infrastructure investments. Traditionally, grid planning techniques have used historical load data to predict future load and infrastructure needs. However, with the anticipated rise in adoption of electrification technologies such as heat pumps and electric vehicles, historical data become less reliable predictors of the future. By employing ResStock, a high-fidelity building stock modeling tool, we can fine-tune electrification scenarios and aggregate models to represent varying geographic resolutions of the grid system, while considering the underlying features of homes. This may enable a more accurate and responsive approach to anticipate and plan for the evolving landscape of energy demands. We present a new framework that leverages building stock energy modeling to identify building models that align with the load shapes and housing attributes of buildings with AMI data. This approach applies two model layers: (1) a classification step that identifies the presence of air conditioning, electric heating, and electric water heating, and (2) an optimization routine that identifies building energy models aligning with load profile data from advanced metering infrastructure meters. This report demonstrates one approach to deploying this framework, and presents results for three test cases that use both modeled and AMI data to assess performance. For a test case using AMI data in Fort Collins, Colorado, we observed a median monthly electricity load CV-RMSE of 16.6%, and a top ten daily heating and cooling median absolute percent error of 7.7% and 8.3%, respectively. For each AMI meter, we identify a set of potential energy models so that downstream use-cases can account for uncertainty driven by variability of baseline technologies and occupant behavior, which impact the response to electrification and energy efficiency scenarios. Our results indicate that ResStock has potential as a scalable solution for modeling residential energy demand at local grid resolutions. Its performance depends on location-specific factors, underlying building characteristics, and the level of aggregation, offering a path towards more precise and adaptive distribution grid planning for the evolving energy landscape.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

LA100 Equity Strategies. Chapter 6: Universal Access to Safe and Comfortable Home Temperatures

The LA100 Equity Strategies project integrates community guidance with robust research, modeling, and analysis to identify strategy options that can increase equitable outcomes in Los Angeles' clean energy transition. This chapter focuses on housing weatherization and cooling technologies as means to increase access to safe and comfortable home temperatures. Lack of cooling access and use can have severe health impacts on building occupants during heat waves. Specifically, NREL developed and used a residential building stock model to simulate the energy use of 50,000 dwellings representing the diversity of housing types, appliances, climate zones, and household incomes across Los Angeles. We compared a baseline scenario with seven upgrade scenarios. Five scenarios cooled the entire household and featured cooling systems at varying efficiency levels with various improvements to the envelope, roof, and shading, and two scenarios cooled a single room in a household with no prior cooling using either a room air-conditioning or a heat pump system. For each scenario, we evaluated impacts on utility bills, payback periods, and changes in energy burdens, as well as ability to achieve safe and comfortable temperatures. We also examined the effects of building types (multifamily vs. single-family) on indoor air temperatures. Based on the results of modeling, analysis, and community guidance, we identified six short-term and two long-term strategies for improving access to building envelope upgrades and cooling strategies that could save lives and maintain safe home temperatures for Los Angeles' low-income households during heat waves. Research was guided by input from the community engagement process, and associated equity strategies are presented in alignment with that guidance.

air conditioning↗

DOE OSTI2025

Meta‐Analysis and Regression Modeling of the Impacts of Four Indoor Environmental Quality Metrics on Office Performance

Awareness of how buildings interact with the occupant experience—especially human performance—is becoming more prevalent, as seen by increasing interest and investment in healthy built environments. However, there is a need to synthesize the wide array of existing indoor environmental assessment and performance research in a way that can translate directly to building design and operation. Existing research in this area typically focuses on a single isolated metric and has not focused on making the results utilizable by building practitioners. The aim of this research is to investigate existing office performance literature through meta‐analyses and produce regression models for four indoor environmental quality (IEQ) metrics to support critical decision‐making for building operation and renovation. To reach this aim, a literature review was conducted to identify studies that measure the impact of changing ventilation rate, temperature, horizontal illuminance, and noise level in offices on occupant task performance. This repository of field and laboratory studies was analyzed to visualize the trends between the selected IEQ metrics and task performance. The temperature, ventilation rate, and horizontal illuminance regression models showed clear improvement potential when modifying indoor conditions toward the defined high‐performance range, while the regression model for noise level was inconclusive. The discussion notes the importance of designing holistically for all components of these IEQ categories to utilize the results, for example, good filtration on outdoor air for quantifying ventilation impact and uniform overhead lighting with low contrast for quantifying horizontal illuminance impact. The novelty of this work is in considering multiple facets of the indoor environment under a single, unified analysis schema and producing IEQ‐based performance gains that can directly inform cost‐benefit analyses of building design and renovation.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

The completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey: N -body mock challenge for the quasar sample

ABSTRACT The growth rate and expansion history of the Universe can be measured from large galaxy redshift surveys using the Alcock–Paczynski effect. We validate the Redshift Space Distortion models used in the final analysis of the Sloan Digital Sky Survey (SDSS) extended Baryon Oscillation Spectroscopic Survey (eBOSS) Data Release 16 quasar clustering sample, in configuration and Fourier space, using a series of halo occupation distribution mock catalogues generated using the OuterRim N-body simulation. We test three models on a series of non-blind mocks, in the OuterRim cosmology, and blind mocks, which have been rescaled to new cosmologies, and investigate the effects of redshift smearing and catastrophic redshifts. We find that for the non-blind mocks, the models are able to recover fσ8 to within 3 per cent and α∥ and α⊥ to within 1 per cent. The scatter in the measurements is larger for the blind mocks, due to the assumption of an incorrect fiducial cosmology. From this mock challenge, we find that all three models perform well, with similar systematic errors on fσ8, α∥, and α⊥ at the level of $\sigma _{f\sigma _8}=0.013$, $\sigma _{\alpha _\parallel }=0.012$, and $\sigma _{\alpha _\bot }=0.008$. The systematic error on the combined consensus is $\sigma _{f\sigma _8}=0.011$, $\sigma _{\alpha _\parallel }=0.008$, and $\sigma _{\alpha _\bot }=0.005$, which is used in the final DR16 analysis. For baryon acoustic oscillation fits in configuration and Fourier space, we take conservative systematic errors of $\sigma _{\alpha _\parallel }=0.010$ and $\sigma _{\alpha _\bot }=0.007$.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2009

Occupant Protection during Orion Crew Exploration Vehicle Landings

The constellation program is evaluating current vehicle design capabilities for nominal water landings and contingency land landings of the Orion Crew Exploration vehicle. The Orion Landing Strategy tiger team was formed to lead the technical effort for which associated activities include the current vehicle design, susceptibility to roll control and tip over, reviewing methods for assessing occupant injury during ascent / aborts /landings, developing an alternate seat/attenuation design solution which improves occupant protection and operability, and testing the seat/attenuation system designs to ensure valid results. The EVA physiology, systems and Performance (EPSP) project is leading the effort under the authority of the Tiger Team Steering committee to develop, verify, validate and accredit biodynamics models using a variety of crash and injury databases including NASCAR, Indy Car and military aircraft. The validated biodynamics models will be used by the Constellation program to evaluate a variety of vehicle, seat and restraint designs in the context of multiple nominal and off-nominal landing scenarios. The models will be used in conjunction with Acceptable Injury Risk definitions to provide new occupant protection requirements for the Constellation Program.

Gernhardt, Michael L.↗

DOE OSTI2020

Analysis of Electric Vehicle Charging Behavior Patterns with Function Principal Component Analysis Approach

This manuscript focused on analyzing electric vehicles’ (EV) charging behavior patterns with a functional data analysis (FDA) approach, with the goal of providing theoretical support to the EV infrastructure planning and regulation, as well as the power grid load management. 5-year real-world charging log data from a total of 455 charging stations in Kansas City, Missouri, was used. The focuses were placed on analyzing the daily usage occupancy variability, daily energy consumption variability, and station-level usage variability. Compared with the traditional discrete-based analysis models, the proposed FDA modeling approach had unique advantages in preserving the smooth function behavior of the data, bringing more flexibility in the modeling process with little required assumptions or background knowledge on independent variables, as well as the capability of handling time series data with different lengths or sizes. In addition to the patterns revealed in the EV charging station’s occupancy and energy consumption, the differences between EV driver’s charging time and parking time were analyzed and called for the needs for parking regulation and enforcement. The different usage patterns observed at charging stations located on different land-use types were also analyzed.

Engineering↗

DOE OSTI2022

Machine learning predictions for local electronic properties of disordered correlated electron systems

We present a scalable machine learning (ML) model to predict local electronic properties such as on-site electron number and double occupation for disordered correlated electron systems. Our approach is based on the locality principle, or the nearsightedness nature, of many-electron systems, which means local electronic properties depend mainly on the immediate environment. A ML model is developed to encode this complex dependence of local quantities on the neighborhood. We demonstrate our approach using the square-lattice Anderson-Hubbard model, which is a paradigmatic system for studying the interplay between Mott transition and Anderson localization. We develop a lattice descriptor based on the group-theoretical method to represent the on-site random potentials within a finite region. The resultant feature variables are used as input to a multilayer fully connected neural network, which is trained from data sets of variational Monte Carlo (VMC) simulations on small systems. We show that the ML predictions agree reasonably well with the VMC data. Our work underscores the promising potential of ML methods for multiscale modeling of correlated electron systems.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Thermodynamic Band Gap Model for Photoinduced Phase Segregation in Mixed-Halide Perovskites

Provided is a comprehensive description of a band gap thermodynamic model, which predicts and explains key features of photosegregation in lead-based, mixed-halide perovskites. The model gives a prescription for illustrating halide migration driven by photocarrier energies. Where possible, model predictions are compared with experimental results. Free energy derivations are provided for three assumptions: (1) halide mixing in the dark, (2) a fixed number of photogenerated carriers funneling to and localizing in low band gap inclusions of the alloy, and (3) the statistical occupancy of said inclusions from a bath of thermalized photocarriers in the parent material. Model predictions include excitation intensity (I exc )-dependent terminal halide stoichiometries (x terminal ), temperature-independent x terminal , excitation intensity thresholds (I exc,threshold ) below which photosegregation is suppressed, and reduced segregation in nanocrystals as compared to thin films. Here, the model also offers insight into kinetically manipulating photosegregation rates via control of underlying mediators and rationalizes asymmetries in forward and reverse photosegregation rate constants/activation energies. What emerges is a cohesive framework for understanding ubiquitous photosegregation in mixed-halide perovskites and a rational basis by which to manage the phenomenon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗