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At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mechanism of monovalent and divalent ion mobility in Nafion membrane: An atomistic simulation study

Polymer cation exchange membranes (CEMs) are widely used in water treatment processes. The fundamental factors that control the separation and selectivity of cations with different valences in CEMs are not fully understood. In this study, we use atomistic molecular dynamics simulations to investigate the underlying molecular mechanisms that control the mobility of cations with different valences in Nafion membranes. Our results indicate structural differences in binding of monovalent and divalent cations, which gives rise to differences in ion diffusion in Nafion. Monovalent cations are shown to be “territorially” bound, i.e., bound while partially hydrated, to the fixed charge groups whereas divalent cations are shown to be “site” bound, i.e., bound while fully dehydrated, to the charge groups on the polymer. This difference in binding structure gives rise to differences in transport characteristics of cations in Nafion.

Chemistry↗
DOE OSTI2026

Origins of anisotropic linear magnetoresistance with isotropic mobility in Cd 3 As 2 films on GaAs$[110]$

Thin film synthesis allows for the potential to orient crystals in different orientations, permitting measurement of orientation-dependent material aspects such as band structures and transport anisotropy. Here, Dirac semimetal Cd 3 As 2 films are epitaxially grown on GaAs$[110]$ substrates, which has a $[001]$ orientation in-plane. Films contain domains of two different c-axis orientations resulting from an aligned a-axis in-plane. Magnetoresistance measurements performed along both $[1\bar{1}0]$ and $[001]$ substrate directions reveal similar mobility and carrier concentration, but much larger magnetoresistance along the $[001]$ direction, which can be explained by the guiding center diffusion model as arising from anisotropic disorder and different atomic spacings.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Annihilation-limited long-range exciton transport in high-mobility conjugated copolymer films

A combination of ultrafast, long-range, and low-loss excitation energy transfer from the photoreceptor location to a functionally active site is essential for cost-effective polymeric semiconductors. Delocalized electronic wavefunctions along π-conjugated polymer (CP) backbone can enable efficient intrachain transport, while interchain transport is generally thought slow and lossy due to weak chain–chain interactions. In contrast to the conventional strategy of mitigating structural disorder, amorphous layers of rigid CPs, exemplified by highly planar poly(indacenodithiophene-co-benzothiadiazole) (IDT-BT) donor-accepter copolymer, exhibit trap-free transistor performance and charge-carrier mobilities similar to amorphous silicon. Here, we report long-range exciton transport in HJ -aggregated IDTBT thin-film, in which the competing exciton transport and exciton–exciton annihilation (EEA) dynamics are spectroscopically separated using a phase-cycling-based scheme and shown to depart from the classical diffusion-limited and strong-coupling regime. In the thin film, we find an annihilation-limited mechanism with ≪100% per-encounter annihilation probability, facilitating the minimization of EEA-induced excitation losses. In contrast, excitons on isolated IDTBT chains diffuse over 350 nm with 0.56 cm 2 s −1 diffusivity, before eventually annihilating with unit probability on first contact. We complement the pump–probe studies with temperature-dependent photocurrent and EEA measurements from 295 K to 77 K and find a remarkable correspondence of annihilation rate and photocurrent activation energies in the 140 K to 295 K temperature range.

Shi, Yuping (ORCID:0000000318289415)↗
DOE OSTI2021

AutoCCS: automated collision cross-section calculation software for ion mobility spectrometry–mass spectrometry

Abstract Motivation Ion mobility spectrometry (IMS) separations are increasingly used in conjunction with mass spectrometry (MS) for separation and characterization of ionized molecular species. Information obtained from IMS measurements includes the ion’s collision cross section (CCS), which reflects its size and structure and constitutes a descriptor for distinguishing similar species in mixtures that cannot be separated using conventional approaches. Incorporating CCS into MS-based workflows can improve the specificity and confidence of molecular identification. At present, there is no automated, open-source pipeline for determining CCS of analyte ions in both targeted and untargeted fashion, and intensive user-assisted processing with vendor software and manual evaluation is often required. Results We present AutoCCS, an open-source software to rapidly determine CCS values from IMS-MS measurements. We conducted various IMS experiments in different formats to demonstrate the flexibility of AutoCCS for automated CCS calculation: (i) stepped-field methods for drift tube-based IMS (DTIMS), (ii) single-field methods for DTIMS (supporting two calibration methods: a standard and a new enhanced method) and (iii) linear calibration for Bruker timsTOF and non-linear calibration methods for traveling wave based-IMS in Waters Synapt and Structures for Lossless Ion Manipulations. We demonstrated that AutoCCS offers an accurate and reproducible determination of CCS for both standard and unknown analyte ions in various IMS-MS platforms, IMS-field methods, ionization modes and collision gases, without requiring manual processing. Availability and implementation https://github.com/PNNL-Comp-Mass-Spec/AutoCCS. Supplementary information Supplementary data are available at Bioinformatics online. Demo datasets are publicly available at MassIVE (Dataset ID: MSV000085979).

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Mixed waste contamination selects for a mobile genetic element population enriched in multiple heavy metal resistance genes

Abstract Mobile genetic elements (MGEs) like plasmids, viruses, and transposable elements can provide fitness benefits to their hosts for survival in the presence of environmental stressors. Heavy metal resistance genes (HMRGs) are frequently observed on MGEs, suggesting that MGEs may be an important driver of adaptive evolution in environments contaminated with heavy metals. Here, we report the meta-mobilome of the heavy metal-contaminated regions of the Oak Ridge Reservation subsurface. This meta-mobilome was compared with one derived from samples collected from unimpacted regions of the Oak Ridge Reservation subsurface. We assembled 1615 unique circularized DNA elements that we propose to be MGEs. The circular elements from the highly contaminated subsurface were enriched in HMRG clusters relative to those from the nearby unimpacted regions. Additionally, we found that these HMRGs were associated with Gamma and Betaproteobacteria hosts in the contaminated subsurface and potentially facilitate the persistence and dominance of these taxa in this region. Finally, the HMRGs were associated with conjugative elements, suggesting their potential for future lateral transfer. We demonstrate how our understanding of MGE ecology, evolution, and function can be enhanced through the genomic context provided by completed MGE assemblies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Distinct function of Chlamydomonas CTRA-CTR transporters in Cu assimilation and intracellular mobilization

Abstract Successful acclimation to copper (Cu) deficiency involves a fine balance between Cu import and export. In the green alga Chlamydomonas reinhardtii, Cu import is dependent on a transcription factor, Copper Response Regulator 1 (CRR1), responsible for activating genes in Cu-deficient cells. Among CRR1 target genes are two Cu transporters belonging to the CTR/COPT gene family (CTR1 and CTR2) and a related soluble protein (CTR3). The ancestor of these green algal proteins was likely acquired from an ancient chytrid and contained conserved cysteine-rich domains (named the CTR-associated domains, CTRA) that are predicted to be involved in Cu acquisition. We show by reverse genetics that Chlamydomonas CTR1 and CTR2 are canonical Cu importers albeit with distinct affinities, while loss of CTR3 did not result in an observable phenotype under the conditions tested. Mutation of CTR1, but not CTR2, recapitulates the poor growth of crr1 in Cu-deficient medium, consistent with a dominant role for CTR1 in high-affinity Cu(I) uptake. On the other hand, the overaccumulation of Cu(I) (20 times the quota) in zinc (Zn) deficiency depends on CRR1 and both CTR1 and CTR2. CRR1-dependent activation of CTR gene expression needed for Cu over-accumulation can be bypassed by the provision of excess Cu in the growth medium. Over-accumulated Cu is sequestered into the acidocalcisome but can become remobilized by restoring Zn nutrition. This mobilization is also CRR1-dependent, and requires activation of CTR2 expression, again distinguishing CTR2 from CTR1 and consistent with the lower substrate affinity of CTR2. One sentence summary Regulation of Cu uptake and sequestration by members of the CTR family of proteins in Chlamydomonas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Complete genomes of Asgard archaea reveal diverse integrated and mobile genetic elements

Asgard archaea are of great interest as the progenitors of Eukaryotes, but little is known about the mobile genetic elements (MGEs) that may shape their ongoing evolution. Here, we describe MGEs that replicate in Atabeyarchaeia, a wetland Asgard archaea lineage represented by two complete genomes. We used soil depth–resolved population metagenomic data sets to track 18 MGEs for which genome structures were defined and precise chromosome integration sites could be identified for confident host linkage. Additionally, we identified a complete 20.67 kbp circular plasmid and two family-level groups of viruses linked to Atabeyarchaeia, via CRISPR spacer targeting. Closely related 40 kbp viruses possess a hypervariable genomic region encoding combinations of specific genes for small cysteine-rich proteins structurally similar to restriction-homing endonucleases. One 10.9 kbp integrative conjugative element (ICE) integrates genomically into theAtabeyarchaeum deiterrae-1chromosome and has a 2.5 kbp circularizable element integrated within it. The 10.9 kbp ICE encodes an expressed Type IIG restriction-modification system with a sequence specificity matching an active methylation motif identified by Pacific Biosciences (PacBio) high-accuracy long-read (HiFi) metagenomic sequencing. Restriction-modification of Atabeyarchaeia differs from that of another coexisting Asgard archaea, Freyarchaeia, which has few identified MGEs but possesses diverse defense mechanisms, including DISARM and Hachiman, not found in Atabeyarchaeia. Overall, defense systems and methylation mechanisms of Asgard archaea likely modulate their interactions with MGEs, and integration/excision and copy number variation of MGEs in turn enable host genetic versatility.

Biochemistry & Molecular Biology↗
DOE OSTI2025

Nonmagnetic fractional conductance in high mobility InAs quantum point contacts

In this paper, we report the magnetoelectronic properties of high mobility InAs quantum point contacts grown on InP substrates. The InAs quantum well is embedded between In 0.72 ⁢Ga 0.28 ⁢As cladding layers and In 0.81 ⁢Al 0.19 ⁢As barrier layers, and is populated via self-accumulation. The one-dimensional (1D) conductance reaches a maximum value of 17 plateaus, quantized in units of 2⁢𝑒 2 /ℎ, where 𝑒 is the fundamental unit of charge and ℎ is Planck's constant. The in-plane effective 𝑔 factor was estimated to be −10.9 ± 1.5 for subband 𝑁 = 1 and −10.8 ± 1.6 for subband 𝑁 = 2. Furthermore, a study of the nonmagnetic fractional conductance states at 0.2 (𝑒 2 /ℎ) and 0.1 (𝑒 2 /ℎ) is provided. While their origin remains under discussion, evidence suggests that they arise from strong electron-electron interactions and momentum-conserving backscattering between electrons in two distinct channels within the 1D region. This phenomenon may also be interpreted as an entanglement between the two channel directions facilitated by momentum-conserving backscattering.

Ballistic transport↗
DOE OSTI2021

Ferromagnetism in a Semiconductor with Mobile Carriers via Low-Level Nonmagnetic Doping

We show that doped cubic iron pyrite, which is a diamagnetic semiconductor, becomes ferromagnetic when p-type doped. We furthermore find that this material can exhibit high spin polarization both for tunneling and transport devices. These results are based on first-principles electronic structure and transport calculations. This illustrates the use of p-type doping without magnetic impurities as a strategy for obtaining ferromagnetic semiconducting behavior, with implications for spintronic applications that require both magnetic ordering and good mobility. This is a combination that has been difficult to achieve by doping semiconductors with magnetic impurities. We show that phosphorus and arsenic may be effective dopants for achieving this behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Extremely large magnetoresistance in high-mobility SrNbO 3 /SrTiO 3 heterostructures

In this report an extremely large linear magnetoresistance (LMR) is a ubiquitous phenomenon emerging from topological Dirac and Weyl semimetals. However, the connection between an LMR and a nontrivial topology is under extensive debate. In this paper, by precisely controlling the thickness of SrNbO 3 thin films grown on SrTiO 3 substrates, we observe an LMR over a large carrier density range with a magnetoresistance as high as 150000% at a carrier density n~10 21 cm -3 , far away from the quantum-limit regime. The temperature-, magnetic-field-, and carrier-density-dependent LMR in SrNbO 3 /SrTiO 3 heterostructures provides compelling evidence of a mobility-driven LMR in coherent electronic systems. Our results uncover the general principle of an LMR and shed light on proper categorization of transport properties in topological and correlated materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Rectified Rotational Dynamics of Mobile Inclusions in Two-Dimensional Active Nematics

We investigate the dynamics of mobile inclusions embedded in 2D active nematics. The interplay between the inclusion shape, boundary-induced nematic order, and autonomous flows powers the inclusion motion. Disks and achiral gears exhibit unbiased rotational motion, but with distinct dynamics. In comparison, chiral gear-shaped inclusions exhibit long-term rectified rotation, which is correlated with dynamics and polarization of nearby +1/2 topological defects. Furthermore, the chirality of defect polarities and the active nematic texture around the inclusion correlate with the inclusion’s instantaneous rotation rate. Inclusions provide a promising tool for probing the rheological properties of active nematics and extracting ordered motion from their inherently chaotic motion.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Novel Machine Learning Workflow to Classify Mobile Home Parks at Scale

Understanding the built environment is essential to the overall study of population dynamics, grid infrastructure, emergency response, among others. In the United States there are multiple classifications for buildings within the built environment such as residential, signifying family homes while commercial buildings consist of apartments or larger structures which are multi-purpose. While there is a high level of understanding of where these aforementioned structures are located, there is a third class of structures, mobile home parks (MHP) which have been under-represented in the literature despite there being an estimated 2.7 million of them within the United States. Research has shown that individuals who reside in MHP are at higher risk to extreme events due to their location and structural integrity of residence. Attention must now turn to identifying MHP at scale to help first responders and policy makers understand where these at risk populations reside. To address for this gap, we develop a novel methodology to infer MHP at scale based off morphologies derived at a building level. Here, we show that across 3 million buildings in 6 states within the United States it is possible to identify MHP with 83% accuracy. This novel approach to identify MHP from other structures within the built environment using a machine learning approach provides a new tool to leverage in relation to helping at-risk populations.

Stipek, Clinton [Oak Ridge National Laboratory (OR↗
DOE OSTI2021

A Novel Three-Phase Oak Ridge AC / AC Converter for Wireless Mobility Energy Storage System (WMESS) Connectivity

In this study, a novel three-phase Oak Ridge ac to ac converter is introduced for wireless mobility energy storage system (WMESS) applications for grid support or ancillary service applications. The proposed topology can be used in bidirectional operation between ac grid and ac terminals of energy storage (output of the ESS inverter) by accomplishing unity power factor. Inherent merit of the technology is that it can directly merge ac input 60 Hz grid frequency with the high frequency by superimposing them with the Oak Ridge Converter (ORC) and through the wireless coils. Theoretical and simulation results are provided for 10 kW output power. The functionality of the proposed three-phase system is demonstrated with the coupling coils separated by 6 inches of air gap with the input / output of 277 V AC,RMS . The system overall design is presented, and simulation results demonstrate achieving 3% current total harmonic distortion (THD) and 0.99 power factor (PF) at full load of 10 kW wireless power transfer.

Asa, Erdem↗
DOE OSTI2020

Interstate-24 MOTION: Closing the Loop on Smart Mobility

We introduce the I-24 Mobility Technology Interstate Observation Network (MOTION), a transportation cyber-physical systems testbed under development in Tennessee. It consists of a six-mile freeway segment instrumented with 400 4K resolution cameras, processed by a real-time compute system to enable continuous performance monitoring of freeway traffic. The testbed is being developed to support next generation connected and autonomous vehicle technologies and advanced traffic management. When complete, the testbed will be the longest continuously observed freeway segment in the world. This article introduces the testbed, discusses the core design choices, and outlines the preliminary work conducted to support the design.

Gloudemans, Derek↗
DOE OSTI2026

Design and Integration of a Compact Mobile Outdoor Soil Sampling Agricultural Robot

The lack of feedback on soil management for crop systems necessitates the collection of soil samples to derive insights into prevailing soil conditions. Achieving an accurate model of these plantations requires a substantial number of soil samples, which is a labor-intensive process that can suffer from inconsistencies in both the methodology of collection and the locations from which samples are gathered. In addition, the close spacing of crop rows constrains the maneuverability of mobile agricultural equipment during sample collection. This article proposes the use of agricultural robotics to facilitate the acquisition of composite soil samples with minimal human intervention, allowing for precise data collection for a Populus plant system. More specifically, this article presents a case study on the design and construction of a compact agricultural robot for soil sample collection. The performance of the robot, including its soil collection efficacy, maneuverability, and positional accuracy, is evaluated.

42 ENGINEERING↗
DOE OSTI2020

Investigation of the electrical behavior of AlGaN/GaN high electron mobility transistors grown with underlying GaN:Mg layer

In the current study, the electrical behavior of the AlGaN/GaN high electron mobility transistors (HEMTs) grown with an underlying GaN:Mg layer is detailed. It is shown that the activation of the buried p-GaN layer is achieved without hydrogen diffusion out of the layer. Reversal in the electrical behavior of the two-dimensional electron gas (2DEG) is also observed in the as-grown structure based on the p-GaN activation sequence. This behavior is attributed to the complex role played by hydrogen in the overgrown HEMT layers. The results of this study provide new insights into the development of metal organic chemical vapor deposition grown HEMTs with activated buried p-GaN films.

Mahaboob, Isra (ORCID:0000000171558130)↗
DOE OSTI2022

Anomalous transport in high-mobility superconducting SrTiO 3 thin films

The study of subtle effects on transport in semiconductors requires high-quality epitaxial structures with low defect density. Using hybrid molecular beam epitaxy (MBE), SrTiO 3 films with a low-temperature mobility exceeding 42,000 cm 2 V -1 s -1 at a low carrier density of 3 × 10 17 cm -3 were achieved. A sudden and sharp decrease in residual resistivity accompanied by an enhancement in the superconducting transition temperature were observed across the second Lifshitz transition where the third band becomes occupied, revealing dominant intraband scattering. These films further revealed an anomalous behavior in the Hall carrier density as a consequence of the antiferrodistortive (AFD) transition and the temperature dependence of the Hall scattering factor. Using hybrid MBE growth, phenomenological modeling, temperature-dependent transport measurements, and scanning superconducting quantum interference device imaging, we provide critical insights into the important role of inter- versus intraband scattering and of AFD domain walls on normal-state and superconducting properties of SrTiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗