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At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

WRPS MEETING THE CHALLENGE OF TANK WASTE

Washington River Protection Solutions (WRPS) is the Hanford tank operations contractor, charged with managing one of the most challenging environmental cleanup projects in the nation. The U.S. Department of Energy hired WRPS to manage 56 million gallons of high-level radioactive waste stored in 177 underground tanks. The waste is the legacy of 45 years of plutonium production for the U. S. nuclear arsenal. WRPS mission is three-fold: safely manage the waste until it can be processed and immobilized; develop the tools and techniques to retrieve the waste from the tanks, and build the infrastructure needed to deliver the waste to the Waste Treatment Plant (WTP) when it begins operating. WTP will 'vitrify' the waste by mixing it with silica and other materials and heating it in an electric melter. Vitrification turns the waste into a sturdy glass that will isolate the radioactivity from the environment. It will take more than 20 years to process all the tank waste. The tank waste is a complex highly radioactive mixture of liquid, sludge and solids. The radioactivity, chemical composition of the waste and the limited access to the underground storage tanks makes retrieval a challenge. Waste is being retrieved from aging single-shell tanks and transferred to newer, safer double-shell tanks. WRPS is using a new technology known as enhanced-reach sluicing to remove waste. A high-pressure stream of liquid is sprayed at 100 gallons per minute through a telescoping arm onto a hard waste layer several inches thick covering the waste. The waste is broken up, moved to a central pump suction and removed from the tank. The innovative Mobile Arm Retrieval System (MARS) is also being used to retrieve waste. MARS is a remotely operated, telescoping arm installed on a mast in the center of the tank. It uses multiple technologies to scrape, scour and rake the waste toward a pump for removal. The American Reinvestment and Recovery Act (ARRA) provided nearly $326 million over two-and-a-half years to modernize the infrastructure in Hanford's tank farms. WRPS issued 850 subcontracts totaling more than $152 million with nearly 76 percent of that total awarded to small businesses. WRPS used the funding to upgrade tank farm infrastructure, develop technologies to retrieve and consolidate tank waste and extend the life of two critical operating facilities needed to feed waste to the WTP. The 222-S Laboratory analyzes waste to support waste retrievals and transfers. The laboratory was upgraded to support future WTP operations with a new computer system, new analytical equipment, a new office building and a new climate-controlled warehouse. The 242-A Evaporator was upgraded with a control-room simulator for operator training and several upgrades to aging equipment. The facility is used to remove liquid from the tank waste, creating additional storage space, necessary for continued waste retrievals and WTP operation. The One System Integrated Project Team is ajoint effort ofWRPS and Bechtel National to identify and resolve common issues associated with commissioning, feeding and operating the Waste Treatment Plant. Two new facilities are being designed to support WTP hot commlsslomng. The Interim Hanford Storage project is planned to store canisters of immobilized high-level radioactive waste glass produced by the vitrification plant. The facility will use open racks to store the 15-foot long, two-foot diameter canisters of waste, which require remote handling. The Secondary Liquid Waste Treatment Project is a major upgrade to the existing Effluent Treatment Facility at Hanford so it can treat about 10 million gallons of liquid radioactive and hazardous effluent a year from the vitrification plant. The One System approach brings the staff of both companies together to identify and resolve WTP safety issues. A questioning attitude is encouraged and an open forum is maintained for employees to raise issues. WRPS is completing its mission safely with record-setting safety performance. Since WRPS took over the Hanford Tank Operations Contract in October 2008, the recordable injury rate has decreased 43 percent, while the lost work-days rate decreased by 30 percent. The company recently surpassed three million hours worked without a lost workday accident.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures

Two-dimensional (2D) transition metal dichalcogenides (TMDs) MX 2 (M = Mo, W; X = S, Se, Te) possess unique properties and novel applications in optoelectronics, valleytronics and quantum computation. In this work, we performed first-principles calculations to investigate the electronic, optical and transport properties of the van der Waals (vdW) stacked MX 2 heterostructures formed by two individual MX 2 monolayers. Here, we found that the so-called Anderson's rule can effectively classify the band structures of heterostructures into three types: straddling, staggered and broken gap. The broken gap is gapless, while the other two types possess direct (straddling, staggered) or indirect (staggered) band gaps. The indirect band gaps are formed by the relatively higher energy level of Te-d orbitals or the interlayer couplings of M or X atoms. For a large part of the formed MX2 heterostructures, the conduction band maximum (CBM) and valence band minimum (VBM) reside in two separate monolayers, thus the electron–hole pairs are spatially separated, which may lead to bound excitons with extended lifetimes. The carrier mobilities, which depend on three competitive factors, i.e. elastic modulus, effective mass and deformation potential constant, show larger values for electrons of MX 2 heterostructures compared to their constituent monolayers. Finally, the calculated optical properties reveal strong absorption in the ultraviolet region.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Microscopic activated dynamics theory of the shear rheology and stress overshoot in ultradense glass-forming fluids and colloidal suspensions

We formulate a particle and force level, activated dynamics-based statistical mechanical theory for the continuous startup nonlinear shear rheology of ultradense glass-forming hard sphere fluids and colloidal suspensions in the context of the elastically collective nonlinear Langevin equation approach and a generalized Maxwell model constitutive equation. Activated structural relaxation is described as a coupled local-nonlocal event involving caging and longer range collective elasticity which controls the characteristic stress relaxation time. Theoretical predictions for the deformation-induced enhancement of mobility, the onset of relaxation acceleration at remarkably low values of stress, strain, or shear rate, apparent power law thinning of the steady-state structural relaxation time and viscosity, a nonvanishing activation barrier in the shear thinning regime, an apparent Herschel–Buckley form of the shear rate dependence of the steady-state shear stress, exponential growth of different measures of a yield or flow stress with packing fraction, and reduced fragility and dynamic heterogeneity under deformation were previously shown to be in good agreement with experiments. The central new question we address here is the defining feature of the transient response—the stress overshoot. In contrast to the steady-state flow regime, understanding the transient response requires an explicit treatment of the coupled nonequilibrium evolution of structure, elastic modulus, and stress relaxation time. We formulate a new quantitative model for this aspect in a physically motivated and computationally tractable manner. Theoretical predictions for the stress overshoot are shown to be in good agreement with experimental observations in the metastable ultradense regime of hard sphere colloidal suspensions as a function of shear rate and packing fraction, and accounting for deformation-assisted activated motion appears to be crucial for both the transient and steady-state responses.

Mechanics↗
DOE OSTI2024

Homologous recombination shapes the architecture and evolution of bacterial genomes

Homologous recombination is a key evolutionary force that varies considerably across bacterial species. However, how the landscape of homologous recombination varies across genes and within individual genomes has only been studied in a few species. Here, we used Approximate Bayesian Computation to estimate the recombination rate along the genomes of 145 bacterial species. Our results show that homologous recombination varies greatly along bacterial genomes and shapes many aspects of genome architecture and evolution. The genomic landscape of recombination presents several key signatures: rates are highest near the origin of replication in most species, patterns of recombination generally appear symmetrical in both replichores (i.e. replicational halves of circular chromosomes) and most species have genomic hotspots of recombination. Furthermore, many closely related species share conserved landscapes of recombination across orthologs indicating that recombination landscapes are conserved over significant evolutionary distances. We show evidence that recombination drives the evolution of GC-content through increasing the effectiveness of selection and not through biased gene conversion, thereby contributing to an ongoing debate. Finally, we demonstrate that the rate of recombination varies across gene function and that many hotspots of recombination are associated with adaptive and mobile regions often encoding genes involved in pathogenicity.

Torrance, Ellis L [University of North Carolina, G↗
DOE OSTI2015

The Weatherization Assistant User's Manual (Version 8.9)

The Weatherization Assistant is a Windows-based energy audit software tool that was developed by Oak Ridge National Laboratory (ORNL) to help states and their local weatherization agencies implement the U.S. Department of Energy (DOE) Weatherization Assistance Program. The Weatherization Assistant is an umbrella program for two individual energy audits or measure selection programs: the National Energy Audit Tool (NEAT) for site-built single-family homes and the Manufactured Home Energy Audit (MHEA) for mobile homes. The Weatherization Assistant User's Manual documents the operation of the user interface for Version 8.9 of the software. This includes how to install and setup the software, navigate through the program, and initiate an energy audit. All of the user interface forms associated with the software and the data fields on these forms are described in detail. The manual is intended to be a training manual for new users of the Weatherization Assistant and as a reference manual for experienced users.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

CyTRICS™ Assessment Report: Whole Home Battery Applications

This report examines the software supply chain security posture of mobile applications developed for consumer whole-house battery and energy-management products. While these applications are not currently integrated with critical infrastructure, their growing role in connected energy domain spaces underscores the importance of understanding the external dependencies, permission structures, and runtime behaviors that could introduce systemic risk; particularly, if adoption expands into more critical environments.

25 ENERGY STORAGE↗
DOE OSTI2015

Complete genome sequence of the phenanthrene-degrading soil bacterium Delftia acidovorans Cs1-4

Polycyclic aromatic hydrocarbons (PAH) are ubiquitous environmental pollutants and microbial biodegradation is an important means of remediation of PAH-contaminated soil. Delftia acidovorans Cs1-4 (formerly Delftia sp. Cs1-4) was isolated by using phenanthrene as the sole carbon source from PAH contaminated soil in Wisconsin. Its full genome sequence was determined to gain insights into a mechanisms underlying biodegradation of PAH. Three genomic libraries were constructed and sequenced: an Illumina GAii shotgun library (916,416,493 reads), a 454 Titanium standard library (770,171 reads) and one paired-end 454 library (average insert size of 8 kb, 508,092 reads). The initial assembly contained 40 contigs in two scaffolds. The 454 Titanium standard data and the 454 paired end data were assembled together and the consensus sequences were computationally shredded into 2 kb overlapping shreds. Illumina sequencing data was assembled, and the consensus sequence was computationally shredded into 1.5 kb overlapping shreds. Gaps between contigs were closed by editing in Consed, by PCR and by Bubble PCR primer walks. A total of 182 additional reactions were needed to close gaps and to raise the quality of the finished sequence. The final assembly is based on 253.3 Mb of 454 draft data (averaging 38.4 X coverage) and 590.2 Mb of Illumina draft data (averaging 89.4 X coverage). The genome of strain Cs1-4 consists of a single circular chromosome of 6,685,842 bp (66.7 %G+C) containing 6,028 predicted genes; 5,931 of these genes were protein-encoding and 4,425 gene products were assigned to a putative function. Genes encoding phenanthrene degradation were localized to a 232 kb genomic island (termed the phn island), which contained near its 3’ end a bacteriophage P4-like integrase, an enzyme often associated with chromosomal integration of mobile genetic elements. Other biodegradation pathways reconstructed from the genome sequence included: benzoate (by the acetyl-CoA pathway), styrene, nicotinic acid (by the maleamate pathway) and the pesticides Dicamba and Fenitrothion. Lastly, determination of the complete genome sequence of D. acidovorans Cs1-4 has provided new insights the microbial mechanisms of PAH biodegradation that may shape the process in the environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

CO2 Washout Testing Using Various Inlet Vent Configurations in the Mark-III Space Suit

Requirements for using a space suit during ground testing include providing adequate carbon dioxide (CO2) washout for the suited subject. Acute CO2 exposure can lead to symptoms including headache, dyspnea, lethargy and eventually unconsciousness or even death. Symptoms depend on several factors including inspired partial pressure of CO2 (ppCO2), duration of exposure, metabolic rate of the subject and physiological differences between subjects. Computational Fluid Dynamic (CFD) analysis has predicted that the configuration of the suit inlet vent has a significant effect on oronasal CO2 concentrations. The main objective of this test is to characterize inspired oronasal ppCO2 for a variety of inlet vent configurations in the Mark-III space suit across a range of workload and flow rates. As a secondary objective, results will be compared to the predicted CO2 concentrations and used to refine existing CFD models. These CFD models will then be used to help design an inlet vent configuration for the Z-2 space suit, which maximizes oronasal CO2 washout. This test has not been completed, but is planned for January 2014. The results of this test will be incorporated into this paper. The testing methodology used in this test builds upon past CO2 washout testing performed on the Z-1 suit, Rear Entry I-Suit (REI) and the Enhanced Mobility Advanced Crew Escape Suit (EM-ACES). Three subjects will be tested in the Mark-III space suit with each subject performing two test sessions to allow for comparison between tests. Six different helmet inlet vent configurations will be evaluated during each test session. Suit pressure will be maintained at 4.3 psid. Subjects will wear the suit while walking on a treadmill to generate metabolic workloads of approximately 2000 and 3000 BTU/hr. Supply airflow rates of 6 and 4 actual cubic feet per minute (ACFM) will be tested at each workload. Subjects will wear an oronasal mask with an open port in front of the mouth and will be allowed to breathe freely. Oronasal ppCO2 will be monitored real-time via gas analyzers with sampling tubes connected to the oronasal mask. Metabolic rate will be calculated from the total oxygen consumption and CO2 production measured by additional gas analyzers at the air outlet from the suit. Real-time metabolic rate measurements will be used to adjust the treadmill workload to meet target metabolic rates. This paper provides detailed descriptions of the test hardware, methodology and results, as well as implications for future inlet vent design and ground testing in the Mark-III.

Korona, F. Adam↗
DOE OSTI2020

Dynamics of Hydroxyl Anions Promotes Lithium Ion Conduction in Antiperovskite Li 2 OHCl

Li 2 OHCl is an exemplar of the antiperovskite family of ionic conductors, for which high ionic conductivities have been reported, but in which the atomic-level mechanism of ion migration is unclear. The stable phase is both crystallographically defective and disordered, having similar to 1/3 of the Li sites vacant, while the presence of the OH(- )anion introduces the possibility of rotational disorder that may be coupled to cation migration. In this work, complementary experimental and computational methods are applied to understand the relationship between the crystal chemistry and ionic conductivity in Li 2 OHCl , which undergoes an orthorhombic to cubic phase transition near 311 K (approximate to 38 degrees C) and coincides with the more than a factor of 10 change in ionic conductivity (from 1.2 x 10 -5 mS/cm at 37 degrees C to 1.4 x 10 -3 mS/cm at 39 degrees C). X ray and neutron experiments conducted over the temperature range 20-200 degrees C, including diffraction, quasi-elastic neutron scattering (QENS), the maximum entropy method (MEM) analysis, and ab initio molecular dynamics (AIMD) simulations, together show conclusively that the high lithium ion conductivity of cubic Li2OHCl is correlated to "paddlewheel" rotation of the dynamic OH - anion. The present results suggest that in antiperovskites and derivative structures a high cation vacancy concentration combined with the presence of disordered molecular anions can lead to high cation mobility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Feynman diagrams for matter wave interferometry

We introduce a new theoretical framework based on Feynman diagrams to compute phase shifts in matter wave interferometry. The method allows for analytic computation of higher order quantum corrections, beyond the traditional semi-classical approximation. These additional terms depend on the finite size of the initial matter wavefunction and/or have higher order dependence on ℏ. We apply the method to compute the response of matter wave interferometers to power law potentials and potentials with an arbitrary spatial dependence. The analytic expressions are validated by comparing to numerical simulations, and estimates are provided for the scale of the quantum corrections to the phase shift response to the gravitational field of the earth, anharmonic trapping potentials, and gravitational fields from local proof masses. We also find that for certain experimentally feasible parameters, these corrections are large enough to be measured and could lead to systematic errors if they are not mitigated. We find that to first order in a spatially dependent potential, quantum corrections vanish when the initial matter wavepacket has spherical symmetry and the potential satisfies Laplace's equation. We anticipate these quantum corrections will be especially important for trapped matter wave interferometers and for free-space matter wave interferometers in the presence of proof masses. These interferometers are becoming increasingly sensitive tools for mobile inertial sensing, gravity surveying, tests of gravity and its interplay with quantum mechanics, and searches for dark energy.

Glick, Jonah [Northwestern U.; Fermilab] (ORCID:00↗
DOE OSTI2014

[18F]-Fluoromisonidazole Positron Emission Tomography/Computed Tomography Visualization of Tumor Hypoxia in Patients With Chordoma of the Mobile and Sacrococcygeal Spine

Purpose: To investigate [18F]-fluoromisonidazole positron emission tomography/computed tomography (FMISO-PET/CT) detection of targetable hypoxic subvolumes (HSVs) in chordoma of the mobile or sacrococcygeal spine. Methods and Materials: A prospective, pilot study of 20 patients with primary or locally recurrent chordoma of the mobile or sacrococcygeal spine treated with proton or combined proton/photon radiation therapy (RT) with or without surgery was completed. The FMISO-PET/CT was performed before RT and after 19.8-34.2 GyRBE (relative biologic effectiveness). Gross tumor volumes were delineated and HSVs defined including voxels with standardized uptake values ≥1.4 times the muscle mean. Clinical characteristics and treatments received were compared between patients with and without HSVs. Results: The FMISO-PET/CT detected HSVs in 12 of 20 patients (60%). Baseline and interval HSV spatial concordance varied (0%-94%). Eight HSVs were sufficiently large (≥5 cm{sup 3}) to potentially allow an intensity modulated proton therapy boost. Patients with HSVs had significantly larger gross tumor volumes (median 410.0 cm{sup 3} vs 63.4 cm{sup 3}; P=.02) and were significantly more likely to have stage T2 tumors (5 of 12 vs 0 of 8; P=.04). After a median follow-up of 1.8 years (range, 0.2-4.4 years), a local recurrence has yet to be observed. Three patients developed metastatic disease, 2 with HSVs. Conclusions: Detection of targetable HSVs by FMISO-PET/CT within patients undergoing RT with or without surgery for treatment of chordoma of the mobile and sacrococcygeal spine is feasible. The study's inability to attribute interval HSV changes to treatment, rapidly changing hypoxic physiology, or imaging inconsistencies is a limitation. Further study of double-baseline FMISO-PET/CT and hypoxia-directed RT dose escalation, particularly in patients at high risk for local recurrence, is warranted.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Robust Deep Gaussian Process-Based Probabilistic Electrical Load Forecasting Against Anomalous Events

The abnormal events, such as the unprecedented COVID-19 pandemic, can significantly change the load behaviors, leading to huge challenges for traditional short-term forecasting methods. This article proposes a robust deep Gaussian processes (DGP)-based probabilistic load forecasting method using a limited number of data. Since the proposed method only requires a limited number of training samples for load forecasting, it allows us to deal with extreme scenarios that cause short-term load behavior changes. In particular, the load forecasting at the beginning of abnormal event is cast as a regression problem with limited training samples and solved by double stochastic variational inference DGP. The mobility data are also utilized to deal with the uncertainties and pattern changes and enhance the flexibility of the forecasting model. The proposed method can quantify the uncertainties of load forecasting outcomes, which would be essential under uncertain inputs. Extensive comparison results with other state-of-the-art point and probabilistic forecasting methods show that our proposed approach can achieve high forecasting accuracies with only a limited number of data while maintaining the excellent performance of capturing the forecasting uncertainties.

anomalous events↗
DOE OSTI2026

Summary of Responses to the Request for Information (RFI) on Partnerships for Transformational Artificial Intelligence Models

The Department of Energy (DOE) issued a Request for Information (RFI) in December 2025 inviting public comments regarding partnerships for transformational Artificial Intelligence (AI) models for the Genesis Mission Consortium, a public-private partnership platform. This RFI solicited feedback from industry, nonprofit organizations, universities, independent research organizations and other stakeholders. Specifically, the RFI asked three questions on (1) mobilizing DOE National Laboratories to curate the scientific data in a responsible and privacy-preserving manner, (2) the extent to which existing general-purpose AI models can be leveraged and which scientific disciplines are priorities for such model development, and (3) mechanisms by which these AI models can be provided to scientific communities. This document summarizes the input from 194 unique nonproprietary responses from businesses, universities, nonprofit organizations, research institutes and laboratories as well as a variety of other contributors, including individual contributions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Three-Dimensional Pore Networks in Miocene Stevens Sandstone of California: Implications for CO 2 Geologic Storage

The Miocene Stevens Sandstone in the San Joaquin Basin of California is increasingly recognized as a promising candidate for CO 2 geological storage due to the enormous storage capacity, proven sealing, and existing infrastructure. In this study, computed microtomography imaging and pore network modeling were employed to investigate the influence of pore geometry and wettability on the CO 2 injectivity and residual trapping. Image analysis revealed that a significant fraction of the cement and matrix consists of microporous regions. The microporosity can substantially increase the overall pore space, yet its contribution to permeability remains modest, particularly in samples with low permeability. The intrinsic heterogeneity of turbidite reservoirs further complicates the reservoir properties among different layers. Two-phase flow simulations under varying wettability conditions (water-wet, weak water-wet, and neutral-wet) demonstrated that the CO 2 injection is predominantly controlled by macropores. CO 2 invades microporous regions only after these larger pores are filled. The presence of microporosity leads to a decrease in both initial and residual CO 2 saturations, with the magnitude of the reduction being influenced by wettability. Neutral-wet scenarios exhibit higher CO 2 mobility and thus lower residual trapping than water-wet scenarios. The results imply that heterogeneity in pore geometry and cement distribution across different layers can result in stratified CO 2 flow pathways, complicating efforts to predict injection performance. Overall, the Stevens Sandstone shows considerable promise for CO 2 geologic storage, but effective implementation will require detailed characterization of the pore structure as well as the integration of reactive fluid flow to account for potential mineral dissolution and fines migration.

fluids↗
DOE OSTI2020

Structure and dynamics of hydrodynamically interacting finite-size Brownian particles in a spherical cavity: Spheres and cylinders

The structure and dynamics of confined suspensions of particles of arbitrary shape are of interest in multiple disciplines from biology to engineering. Theoretical studies are often limited by the complexity of long-range particle-particle and particle-wall forces, including many-body fluctuating hydrodynamic interactions. Here, we report a computational study on the diffusion of spherical and cylindrical particles confined in a spherical cavity. We rely on an immersed-boundary general geometry Ewald-like method to capture lubrication and long-range hydrodynamics and include appropriate non-slip conditions at the confining walls. A Chebyshev polynomial approximation is used to satisfy the fluctuation-dissipation theorem for the Brownian suspension. We explore how lubrication, long-range hydrodynamics, particle volume fraction, and shape affect the equilibrium structure and the diffusion of the particles. It is found that once the particle volume fraction is greater than 10%, the particles start to form layered aggregates that greatly influence particle dynamics. Hydrodynamic interactions strongly influence the particle diffusion by inducing spatially dependent short-time diffusion coefficients, stronger wall effects on the particle diffusion toward the walls, and a sub-diffusive regime-caused by crowding-in the long-time particle mobility. The level of asymmetry of the cylindrical particles considered here is enough to induce an orientational order in the layered structure, decreasing the diffusion rate and facilitating a transition to the crowded mobility regime at low particle concentrations. Our results offer fundamental insights into the diffusion and distribution of globular and fibrillar proteins inside cells.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Manipulation of Hole Spin Transport in Germanium

Downscaling of the silicon metal-oxide-semiconductor field-effect transistor technology is expected to reach a fundamental limit soon. A paradigm shift in computing is occurring. Spin field-effect transistors are considered a candidate architecture for next-generation microelectronics. Being able to leverage the existing infrastructure for silicon, a spin field-effect transistor technology based on group IV heterostructures will have unparalleled technical and economical advantages. For the same material platform reason, germanium hole quantum dots are also considered a competitive architecture for semiconductor-based quantum technology. In this project, we investigated several approaches to creating hole devices in germanium-based materials as well as injecting hole spins in such structures. We also explored the roles of hole injection in wet chemical etching of germanium. Our main results include the demonstration of germanium metal-oxide-semiconductor field-effect transistors operated at cryogenic temperatures, ohmic current-voltage characteristics in germanium/silicon-germanium heterostructures with ferromagnetic contacts at deep cryogenic temperatures and high magnetic fields, evaluation of the effects of surface preparation on carrier mobility in germanium/silicon- germanium heterostructures, and hole spin polarization through integrated permanent magnets. These results serve as essential components for fabricating next-generation germanium-based devices for microelectronics and quantum systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Crowd cluster data in the USA for analysis of human response to COVID-19 events and policies

We provide data on daily social contact intensity of clusters of people at different types of Points of Interest (POI) by zip code in Florida and California. This data is obtained by aggregating fine-scaled details of interactions of people at the spatial resolution of 10 m, which is then normalized as a social contact index. We also provide the distribution of cluster sizes and average time spent in a cluster by POI type. This data will help researchers perform fine-scaled, privacy-preserving analysis of human interaction patterns to understand the drivers of the COVID-19 epidemic spread and mitigation. Current mobility datasets either provide coarse-level metrics of social distancing, such as radius of gyration at the county or province level, or traffic at a finer scale, neither of which is a direct measure of contacts between people. We use anonymized, de-identified, and privacy-enhanced location-based services (LBS) data from opted-in cell phone apps, suitably reweighted to correct for geographic heterogeneities, and identify clusters of people at non-sensitive public areas to estimate fine-scaled contacts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations

A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrix and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, D{sub eff}, of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, D{sub eff} is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for D{sub eff} as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on D{sub eff} (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate times and correlated them with the time needed for penetrant water molecules to explore the available large, fast-diffusing CNT pores before Fickian diffusion is reached.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗