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DOE OSTI2025

Single and Dual-Solute Transport in Quaternary Ammonium-Functionalized Anion Exchange Membranes: Isolating the Impact of Water Volume Fraction

Membranes are essential components of photoelectrochemical CO 2 reduction cells (PEC-CRC), as they regulate solute transport and impact device efficiency. These cells are a promising approach for converting carbon dioxide into valuable chemicals. However, electrochemical reactions involve not just a single electrolyte; membrane transport typically includes multiple electrolytes. When a mixture of solutes is present, the presence of one solute in the membrane can impact the diffusion and sorption of other solutes. In complex systems where multiple solutes are diffusing simultaneously through a hydrated, dense polymer membrane, the resulting transport behavior is poorly understood. This study highlights the individual and two solute transport behavior of potassium formate, acetate, and bicarbonate ions in neutral membranes and quaternary ammonium-functionalized anion exchange membranes (AEMs) based on phenyl acrylate polymer backbones. By isolating the effect of water content, we emphasize how fixed charge density and solute-membrane interactions influence transport behavior. In neutral membranes, the diffusivity follows the order of potassium formate > potassium acetate > potassium bicarbonate. However, in AEMs, the order shifts due to changes in ion-membrane interactions, with potassium bicarbonate diffusivity surpassing that of potassium acetate. These results underscore the importance of ion exchange membranes and ion-membrane interaction in modulating transport properties, providing valuable insights for optimizing membranes in electrochemical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Spring Dust in Colorado Plateau: Transport Pathways and Interannual Variability Derived From Two Decades of MERRA‐2 Reanalysis

Spring dust storms in the U.S. Southwest significantly impact environmental and human systems, yet their climatological patterns and driving mechanisms remain poorly understood. Using two decades of MERRA-2 reanalysis data and self-organizing map clustering, we identified four distinct dust transport pathways from surrounding and remote deserts for the top 10% of spring dust events impacting the Colorado Plateau: (a) intense southwesterly near-surface transport where eastward upward transport is blocked by topography, (b) substantial remote transport plus weaker surface emissions, (c) moderate southwesterly transport with stronger upper-level transport, and (d) rare northwesterly pattern linked to the Great Basin sources, which accounts for 38%, 14%, 37%, and 11% of total events, respectively. The frequency and intensity of these events strongly correlate with large-scale climate variability, with increased dust events during La Niña. Our results provide a robust framework for improving seasonal dust forecasts and understanding future dust dynamics under climate change.

aerosol transport↗

DOE OSTI2024

Experimental Tests of Lateral Bedload Transport Induced by a Yawed Submerged Vane Array in Open-Channel Flows

This work proposes the use of an array of yawed porous vanes to control the lateral bedload transport by locally steering bedform migration and maximize the amount of sediments redirected toward a potential sediment extraction system or bypass channel. A laboratory experiment was conducted in a quasifield-scale channel with an array of permeable vanes installed on one side, in live-bed conditions under bedload dominant regime, i.e., negligible suspended load. A baseline experiment without vanes was also performed for comparison. The evolution of migrating bedforms of different scales was tracked in space and time using a high-resolution, state-of-the-art laser scanning device. The bedload transport rate in the streamwise direction was first calculated using bedforms’ geometry and migration velocity, and then spatially distributed over the entire monitored area using a new Eulerian-averaged grid-mapping method. This allowed us to introduce a new methodology to estimate the lateral bedload transport using control volume theory and applying mass conservation. Quantitative assessments of lateral bedload transport along the channel yield consistent results, suggesting that the vanes effectively move sediments laterally as intended. Under the investigated setup, the maximum lateral sediment transport rate ranges from 9% to 18% of the whole domain-averaged streamwise transport rate. The developed methodology also allowed to identify the location where sediment capture could be maximized for the given vane spatial distribution.

42 ENGINEERING↗

DOE OSTI2024

Direct optimization of neoclassical ion transport in stellarator reactors

Abstract We directly optimize stellarator neoclassical ion transport while holding neoclassical electron transport at a moderate level, creating a scenario favorable for impurity expulsion and retaining good ion confinement. Traditional neoclassical stellarator optimization has focused on minimizing ϵ eff , the geometric factor that characterizes the amount of radial transport due to particles in the 1 / ν regime. Under expected reactor-relevant conditions, core electrons will be in the 1 / ν regime and core fuel ions will be in the ν regime. Traditional optimizations thus minimize electron transport and rely on the radial electric field ( E r ) that develops to confine the ions. This often results in an inward-pointing E r that drives high- Z impurities into the core, which may be troublesome in future reactors. In this work, we increase the ratio of the thermal transport coefficients L 11 e / L 11 i , which previous research has shown can create an outward-pointing E r . This effect is very beneficial for impurity expulsion. We obtain self-consistent density, temperature, and E r profiles at reactor-relevant conditions for an optimized equilibrium. This equilibrium is expected to enjoy significantly improved impurity transport properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Examining Aerosol Vertical Transport and Removal during Deep Convective Events

Atmospheric aerosols affect the global energy budget by scattering and absorbing sunlight (direct effects) and by changing the microphysical structure, lifetime, and coverage of clouds (indirect effects). Globally, the free troposphere is a major source of nucleation- and Aitken-mode aerosols due to the enhanced new particle formation rates at high altitudes. Recent studies have shown deep convective systems are capable of transporting these small aerosols from the free troposphere to the boundary layer by strong convective downdrafts and weaker downward motions in the stratiform regions. These vertically transported aerosols can grow into cloud condensation nuclei (CCN) and play a significant role in the global climate. During the deep convective processes, existing accumulation-mode aerosols that act as coagulation sinks of smaller particles are also removed by wet scavenging. Compared to the vertical transport of these particles by entrainment mixing, which is slower but more prevalent, the deep convective downdraft processes may be more rapid and efficient in the vertical transport of aerosols. However, most of the current climate models do not include this mechanism as a source of CCN, mainly because the frequency of deep convective events varies significantly with geographic location and thus their contributions to CCN are unpredictable. We target this critical gap in understanding the vertical transport and removal of aerosols by deep convections. We proposed to analyze a multi-year, multi-site measurement record available from the U.S. Department of Energy (DOE) ARM program, including the observations from the 2014/15 Observations and Modeling of the Green Ocean Amazon (GoAmazon) field campaign, the 2017/18 Aerosol and Cloud Experiments in the Eastern North Atlantic (ACE-ENA) field campaign, the 2018/19 Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign, the 2021/22 Tracking Aerosol Convection Interactions Experiment (TRACER) field campaign, and the long-term measurements collected at the Southern Great Plains (SGP) atmospheric observatory, where deep convective clouds were frequently observed. This project is aimed at the following three objectives: (1) Gaining a detailed and quantitative understanding of the aerosols transported by a convective downdraft and their evolution in the atmosphere; (2) Examining the wet scavenging mechanisms and efficiencies of aerosols at altitudes of deep convective systems based on ground and aircraft measurements; (3) Evaluating the contribution of deep convective systems to CCN as both a source and a sink of atmospheric aerosols and its seasonal variabilities.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

MMMnet: A Neural Network Surrogate for Real-Time Transport Prediction Based on the Updated Multi-Mode Model

The Multi-Mode Model (MMM) is a physics-based anomalous transport model integrated into TRANSP for predicting electron and ion thermal transport, electron and impurity particle transport, and toroidal and poloidal momentum transport. While MMM provides valuable predictive capabilities, its computational cost, although manageable for standard simulations, is too high for real-time control applications. MMMnet, a neural network-based surrogate model, is developed to address this challenge by significantly reducing computation time while maintaining high accuracy. Trained on TRANSP simulations of DIII-D discharges, MMMnet incorporates an updated version of MMM (9.0.10) with enhanced physics, including isotopic effects, plasma shaping via effective magnetic shear, unified correlation lengths for ion-scale modes, and a new physics-based model for the electromagnetic electron temperature gradient mode. A key advancement is MMMnet’s ability to predict all six transport coefficients, providing a comprehensive representation of plasma transport dynamics. MMMnet achieves a two-order-of-magnitude speed improvement while maintaining strong correlation with MMM diffusivities, making it well-suited for real-time tokamak control and scenario optimization.

DIII-D↗

DOE OSTI2026

Design Rules for Open-Shell Molecular Wires: Insights from Correlated Many-Body Transport

Open-shell π-conjugated systems have emerged as promising molecular wires that can sustain unusually high low-bias conductance over tens of nanometers. However, predictive design rules remain limited because near-degeneracy and spin polarization give rise to correlated electronic states that are not reliably captured by standard density functional theory and Landauer transport descriptions. Here, we establish physically transparent design rules for long-range, weakly length-dependent charge transport based on the interplay between bond-length alternation and electron–electron interactions. Using a fully correlated transport framework that combines density matrix renormalization group calculations with nonequilibrium Green’s function embedding, we show that weak dimerization maintains spatially extended edge states, while moderate on-site interaction stabilizes open-shell character without excessively separating transport-relevant resonances. This balance yields zero-bias transmission that is largely insensitive to molecular length, providing a route to connect chemically tunable structure to correlated transport beyond mean-field descriptions.

Charge transport↗

DOE OSTI2025

Long-Range Resonant Charge Transport through Open-Shell Donor–Acceptor Macromolecules

A grand challenge in molecular electronics is the development of molecular materials that can facilitate efficient longrange charge transport. Research spanning more than two decades has been fueled by the prospects of creating a new generation of miniaturized electronic technologies based on molecules whose synthetic tunability offers tailored electronic properties and functions unattainable with conventional electronic materials. However, current design paradigms produce molecules that exhibit off-resonant transport under low bias, which limits the conductance of molecular materials to unsatisfactorily low levels several orders of magnitude below the conductance quantum 1 G 0 and often results in an exponential decay in conductance with length. Here, we demonstrate a chemically robust, air-stable, and highly tunable molecular wire platform comprised of open-shell donor−acceptor macromolecules that exhibit remarkably high conductance close to 1 G 0 over a length surpassing 20 nm under low bias, with no discernible decay with length. Single-molecule transport measurements and ab initio calculations show that the ultralong-range resonant transport arises from extended π-conjugation, a narrow bandgap, and diradical character, which synergistically enables excellent alignment of frontier molecular orbitals with the electrode Fermi energy. The implementation of this long-sought-after transport regime within molecular materials offers new opportunities for the integration of manifold properties within emerging nanoelectronic technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Integrated assessment modeling of a zero-emissions global transportation sector

Currently responsible for over one fifth of carbon emissions worldwide, the transportation sector will need to undergo a substantial technological transition to ensure compatibility with global climate goals. Few studies have modeled strategies to achieve zero emissions across all transportation modes, including aviation and shipping, alongside an integrated analysis of feedbacks on other sectors and environmental systems. Here, we use a global integrated assessment model to evaluate deep decarbonization scenarios for the transportation sector consistent with maintaining end-of-century warming below 1.5 °C, considering varied timelines for fossil fuel phase-out and implementation of advanced alternative technologies. We highlight the leading low carbon technologies for each transportation mode, finding that electrification contributes most to decarbonization across the sector. Biofuels and hydrogen are particularly important for aviation and shipping. Our most ambitious scenario eliminates transportation emissions by mid-century, contributing substantially to achieving climate targets but requiring rapid technological shifts with integrated impacts on fuel demands and availability and upstream energy transitions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Optimizing Transportation Networks for E-Waste Reverse Logistics: A Multi-Modal Cost Allocation and Pricing Strategy

The exponential growth of electronic waste (e-waste) poses critical challenges for sustainable reverse logistics and transportation network optimization. This study develops a dual-channel transportation framework for e-waste logistics that integrates dynamic freight pricing, cost allocation mechanisms, and game-theoretic coordination. The model captures interactions between centralized hubs and distributed processing networks, accounting for freight rate elasticity, volume allocation, and capacity constraints. Using Stackelberg game theory and cost-sharing strategies, the framework optimizes transportation efficiency and profit distribution across logistics channels. Numerical simulations show that the dual-channel structure increases centralized hub profit by 226.8% compared to baseline single-channel operations, while boosting total transported volume by 1.2% and nearly doubling freight collector profit under cost-sharing. Scenario analyses across regional infrastructures reveal that network density, policy incentives, and logistics costs shape routing efficiency and profit allocation. These findings suggest that coordinated strategies combining dynamic pricing, targeted infrastructure investment, and strategic cost allocation are needed to design efficient, resilient, and regionally adaptable e-waste transportation systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Long-Range Charge Transport Facilitated by Electron Delocalization in MoS 2 and Carbon Nanotube Heterostructures

Controlling charge transport at the interfaces of nanostructures is crucial for their successful use in optoelectronic and solar energy applications. Mixed-dimensional heterostructures based on single-walled carbon nanotubes (SWCNTs) and transition metal dichalcogenides (TMDCs) have demonstrated exceptionally long-lived charge-separated states. However, the factors that control the charge transport at these interfaces remain unclear. In this study, we directly image charge transport at the interfaces of single- and multilayered MoS 2 and (6,5) SWCNT heterostructures using transient absorption microscopy. We find that charge recombination becomes slower as the layer thickness of MoS 2 increases. This behavior can be explained by electron delocalization in multilayers and reduced orbital overlap with the SWCNTs, as suggested by nonadiabatic (NA) molecular dynamics (MD) simulations. Dipolar repulsion of interfacial excitons results in rapid density-dependent transport within the first 100 ps. Stronger repulsion and longer-range charge transport are observed in heterostructures with thicker MoS 2 layers, driven by electron delocalization and larger interfacial dipole moments. These findings are consistent with the results from NAMD simulations. Our results suggest that heterostructures with multilayer MoS 2 can facilitate long-lived charge separation and transport, which is promising for applications in photovoltaics and photocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Regional and Temporal Variability of Atmospheric River Seasonality: Influences of Detection Algorithms and Moisture Transport Dynamics

Abstract Understanding the regional and temporal variability of atmospheric river (AR) seasonality is crucial for preparedness and mitigation of extreme events. While ARs were thought to peak in winter, recent research shows they exhibit region‐specific seasonality and are heavily influenced by the chosen detection algorithm. This study examines the link between the year‐to‐year consistency of peak‐AR activity to the presence of a dominant seasonal pattern, considering both location and algorithm choice. Regions are categorized by their temporal characteristics: consistent patterns (e.g., East Asia), patterns with occasional outliers (e.g., British Columbia coast), and regions lacking a clear dominant peak season (e.g., South Atlantic, parts of Australia). Hence, not all regions display a consistent seasonal cycle of AR activity. This study quantifies the extent to which a region experiences a dominant peak season of AR activity (or lacks one) and offers insights to enhance decision‐making in water management, natural hazard preparedness, and forecasting. Furthermore, given our finding that detection algorithms influence the peak season of AR activity, we also examine two diagnostic variables representative of moisture transport to corroborate our results. Integrated vapor transport, which captures meridional and zonal moisture transport, and Moist Wave Activity, representing moisture intrusions from lower to higher latitudes, are examined. Our analysis indicates that inconsistencies in the seasonal cycle of AR activity are not solely due to discrepancies in detection algorithms but also arise from changes in moisture transport. Plain Language Summary Atmospheric rivers (ARs) are critical weather phenomena that can cause extreme events like heavy rainfall and flooding. Understanding when and where ARs are most likely to occur throughout the year is essential for preparing and responding to these events. Traditionally, ARs were thought to peak in winter, but recent studies show this varies by region. Our study helps address the challenge decision‐makers face in anticipating and preparing for AR events by providing insights into the consistency of peak seasonal patterns across different areas. Some regions, like East Asia, and the British Columbia coast, show a consistent peak season, while others, like the South Atlantic and parts of Australia, have significant year‐to‐year variations, making it hard to identify a dominant season. To better understand these changes over time, the study also examines how moisture moves in the atmosphere, using Integrated Vapor Transport (which looks at moisture movement in various directions) and Moist Wave Activity (which tracks moisture shifts from lower to higher latitudes). The findings suggest that inconsistencies in AR patterns are due not only to detection methods but also due to changes in moisture transport. Key Points The peak season of atmospheric river activity can change depending on the year in some areas Interannual variations in the peak season can make identifying a dominant season challenging for some regions Frequent shifts in peak season across years reflect inconsistencies tied to detection algorithms and to underlying dynamics

Kamnani, Diya↗

DOE OSTI2024

Spin transport of a doped Mott insulator in moiré heterostructures

Moiré superlattices of semiconducting transition metal dichalcogenide heterobilayers are model systems for investigating strongly correlated electronic phenomena. Specifically, WSe 2 /WS 2 moiré superlattices have emerged as a quantum simulator for the two-dimensional extended Hubbard model. Experimental studies of charge transport have revealed correlated Mott insulator and generalized Wigner crystal states, but spin transport of the moiré heterostructure has not yet been sufficiently explored. Here, we use spatially and temporally resolved circular dichroism spectroscopy to directly image the spin transport as a function of carrier doping and temperature in WSe 2 /WS 2 moiré heterostructures. We observe diffusive spin transport at all hole concentrations at 11 Kelvin — including the Mott insulator at one hole per moiré unit cell — where charge transport is strongly suppressed. At elevated temperatures the spin diffusion constant remains unchanged in the Mott insulator state, but it increases significantly at finite doping away from the Mott state. The doping- and temperature-dependent spin transport can be qualitatively understood using a t–J model, where spins can move via the hopping of spin-carrying charges and via the exchange interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Cooperative and inhibitory ion transport in functionalized angstrom-scale two-dimensional channels

Significant success has been achieved in fabricating angstrom-scale artificial solid ionic channels aiming to replicate the biological ion channels (BICs). Besides high selectivity, BICs also exhibit sophisticated ion gating and interplay. However, such behavior and functionality are seldomly recreated in the artificial counterparts due to the insufficient understanding of the molecular origin. Here we report cooperative and inhibitory ion transport in angstrom-scale acetate functionalized MoS 2 two-dimensional channels. For cooperative ion transport, the permeability of K + is doubled in the presence of only 1% Pb 2+ (versus K + by molarity), while the permeability of Pb 2+ is independent of K + . Molecular dynamics simulations reveal complex interplay among K + , Pb 2+ , and the anions in governing the cooperativity, such that Pb 2+ ions capture and slow down the anions via long-range interaction, which leads to the synchronization of anions with K + to transport as ion pairs with reduced interaction with the channel surface. For inhibitory ion transport, divalent Co 2+ (or Ba 2+ ) and Pb 2+ can replace each other in the confined channel and compete for the limited transport cross section. Our work reveals ion transport phenomena in extreme confinement and highlights the potential of manipulating ion interplay in confinement for achieving advanced functionalities.

Functionalized Angstrom↗

DOE OSTI2024

On anomalous transport of multi-species plasma associated with the resistive ballooning and resistive drift waves driven turbulence

Anomalous transport of multi-species plasma related to the resistive ballooning and resistive drift wave turbulence is considered in a “cold” ion approximation. It is found that similar to the resistive drift wave turbulence [see A. R. Knyazev and S. I. Krasheninnikov, Phys. Plasmas 31, 012502 (2024); and S. I. Krasheninnikov and R. D. Smirnov, Phys. Plasmas (to be published)] the addition of the ballooning drive does not change the main features of anomalous transport of the multi-species plasma: (i) The transport of all ion species is described as a transport of the passive scalars in the turbulent field of the electrostatic potential and electron density perturbation; (ii) the density of ion species with a larger ratio of the mass to charge has the tendency to the accumulation/depletion in the vortices of plasma flow; and (iii) the cross-field transport of all plasma species (including electrons and ions) is described by the same anomalous transport coefficient.

Physics↗

DOE OSTI2025

Neuromorphic heat transport effects in a molecular junction

Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materials. While nanoscale energy transport under steady-state conditions has been studied extensively, there is much less known about energy transport under time-dependent driving forces, particularly in the far-from-equilibrium regime. In this work, we use nonequilibrium molecular dynamics simulations and stochastic thermodynamics to investigate energy transport in a well-studied nanoscale system—a molecular junction—subjected to a time-periodic temperature gradient. The primary observation is that molecular junctions can exhibit heat transport hysteresis, a phenomenon in which the heat flux through a system depends not only on the instantaneous value of a time-dependent temperature bias but also on the temporal history of that bias. The presented findings illustrate that molecular junctions can exhibit the specific memory effect—heat transport hysteresis—that is essential for the design of thermal neuromorphic computers. This work elucidates a potential pathway toward the realization of such devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Enhancement of mid-/high-Z impurity transport by continuous Li-granule dropping in a stellarator plasma

An enhancement of core impurity transport is observed in high-density plasmas of the stellarator large helical device, heated by neutral beam injection, when continuous lithium (Li) granule dropping is performed. In the reported experiments, in which the tracer-encapsulated solid pellet is employed to inject trace amounts of titanium (Ti) and molybdenum (Mo) into the plasma core, confinement times for these impurities are seen to reduce significantly when Li dropping is applied, this reduction being more notable for Mo. To gain some initial insight into these observations, simulations are performed using the drift-kinetic transport code SFINCS for the Mo case. These simulations indicate that, while neoclassical transport prevails for the main plasma components (electrons, majority ions, and low-Z impurities), the classical contribution appears dominant for transporting Mo impurities. In summary, this work reports the first experimental observation of the degradation of mid-Z and high-Z impurity confinement induced by the continuous dropping of Li granules into a high-density stellarator plasma. In the case of the Mo impurity, simulations suggest that classical transport is the key mechanism underlying the enhanced impurity transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Availability of Critical Benchmark Experiments for the Pebble Tanker Transportation Model for Nuclear Criticality Safety Validation of TRISO Pebbles

This study addresses the need for comprehensive investigations into TRi-structural ISOtropic (TRISO) fuel pebble transportation validation. In this work, an exploratory model, the pebble tanker(PT), was developed with the aim of facilitating the validation of nuclear criticality safety calculations in the context of industrial-scale transportation of TRISO fuel. The PT model was designed to investigate the availability and applicability of critical benchmark experiments crucial for assessing the transportation of these pebbles. This work incorporated sensitivity/uncertainty (S/U) similarity studies to quantify the applicability of critical benchmark experiments and to address nuclear data uncertainties in the context of TRISO transportation. Two container models were investigated: one for the Hermes-type pebble and one for the Pebble Bed Modular Reactor (PBMR)–type pebble. The models were simplified, considering fuel, containment, and either water or air, to enable a focus on the underlying physics of applications involving TRISO fuel pebbles using the PT model. A crucial aspect under consideration was the capacity of the transport package to hold pebbles while ensuring subcriticality in the flooded state. An approach in the criticality validation process involves assessing the similarity between systems through an integral index parameter evaluation. This involves calculating a correlation coefficient (referred to as c k ) based on shared nuclear data–induced uncertainty between a benchmark experiment and the application of the PT model. To facilitate this analysis, the SCALE tools, particularly the CSAS6-Shift, TSUNAMI-3D-Shift, and TSUNAMI-IP sequences, were employed for comprehensive studies in neutronics and S/U analysis. Our findings showed that there are sufficient critical experimental benchmarks to perform this validation of the PT model in the most reactive state, i.e. when the tanker is flooded. This paper provides valuable insights into validating a transport package for Generation IV TRISO fuel pebbles.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗