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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

User Acceptance of Shared Autonomous Vehicles

A dissertation is proposed to explore user acceptance of shared autonomous vehicles (SAVs). SAVs are facing limited user acceptance. To systematically tackle the user acceptance barriers of SAVs, the main problem can be disintegrated into two sub-problems of user acceptance of autonomous vehicles (AVs) and ridesharing. The comfort of the ride experience in AVs is a determinant of user acceptance. Understanding the influential factors and developing methodologies to quantify human comfort in AVs are essential to facilitating future research to improve human comfort in AVs. The current pooled rideshare (PR) service closely resembles the anticipated future of SAVs. Understanding why users prefer or refuse to use PR at the current stage prepares SAVs for broader acceptance in the future. Until now, a series of peer-reviewed publications have been published to achieve the technical goals. Two simulator-based user studies were conducted to instrument the research on human comfort in AVs. Statistical analysis was performed to identify the crucial vehicular behavioral factors of human comfort in AVs. The influential factors of human comfort in AVs and methodologies to quantify and detect human comfort in AVs were investigated. Two survey-based studies were deployed to facilitate the investigation of user acceptance of rideshare services. The influential factors of users' willingness to consider PR were explored and identified, and the choice behaviors in ridesharing services were comprehensively modeled and analyzed. The proposed research answers a series of fundamental questions regarding the user acceptance of SAVs. For the branch of user acceptance of AVs, the research generated guidelines for improving passenger comfort in AVs by identifying a series of autonomous driving factors of passenger comfort. The research also provides fundamental tools to estimate human comfort levels for future research and in-AV applications. For the branch of user acceptance of PR, the research provided user acceptance-aware vehicle, service, and policy design insights that can promote the usage of PR.

Su, Haotian↗
DOE OSTI2023

Chapter 9: Human Behavior Dynamics in Sustainability

Human behavior dynamics and actions play a direct and significant role in shaping pathways toward sustainability, resulting in many sustainability challenges. A social dilemma arose when a hypothetical Colorado rural town closed down most of its medicine take-back stations as a result of reduced tax revenue. The current discourse discusses a scenario in which an individual "plays" against everyone else concerning whether to drive to the take-back station to dispose of unused medication (i.e., cooperating) or to flush it or throw it in the landfill (i.e., defecting). Using the structure of the pay-off matrix, this study analyzed unwanted medication disposal from a social dilemma perspective to provide insight into an individual's motivations to cooperate or defect and techniques for encouraging cooperation. The pay-off matrix encompasses four scenarios, namely, win-win when everyone cooperates, you're the sucker when only the individual cooperates, free rider when only the individual defects, and the tragedy of the commons when everyone defects. Reasons for an individual to cooperate include sharing the high moral value with everyone else, valuing social conformity, and taking great pride in doing the right thing, even when cooperating is costly. On the other hand, the individual who defects believes that cooperating will likely make little difference. The individual is selfish or insufficiently motivated by altruism and feels that the bad action will not get caught. When everyone defects, it likely results from participants not wanting to be a "sucker" and a lack of accountability (e.g., no punishment) associated with bad behavior. One solution to the free-rider problem is to appeal to the free rider's altruism. It is important to convince the individual that doing things for the benefit of others can also benefit themselves. Furthermore, a way to fix the social dilemma is to make the defectors pay for their actions that cause the negative externality (i.e., town water contaminated with pharmaceutical chemicals from unwanted medications). The higher the financial incentive for cooperative behavior, the lower the defecting propensity. By including punishment (e.g., discipline and penalty), people tend to defect less often, and highly cooperative outcomes emerge.

ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Nanoparticle-Induced Disorder at Complex Liquid–Liquid Interfaces: Effects of Curvature and Compositional Synergy on Functional Surfaces

The self-assembly of surfactant monolayers at interfaces plays a sweeping role in tasks ranging from household cleaning to the regulation of the respiratory system. The synergy between different nanoscale species at an interface can yield assemblies with exceptional properties, which enhance or modulate their function. However, understanding the mechanisms underlying coassembly, as well as the effects of intermolecular interactions at an interface, remains an emerging and challenging field of study. Herein, we study the interactions of gold nanoparticles striped with hydrophobic and hydrophilic ligands with phospholipids at a liquid–liquid interface and the resulting surface-bound complexes. We show that these nanoparticles, which are themselves minimally surface active, have a direct concentration-dependent effect on the rapid reduction of tension for assembling phospholipids at the interface, implying molecular coassembly. Through the use of sum frequency generation vibrational spectroscopy, we reveal that nanoparticles impart structural disorder to the lipid molecular layers, which is related to the increased volumes that amphiphiles can sample at the curved surface of a particle. The results strongly suggest that hydrophobic and electrostatic attractions imparted by nanoparticle functionalization drive lipid–nanoparticle complex assembly at the interface, which synergistically aids lipid adsorption even when lipids and nanoparticles approach the interface from opposite phases. The use of tensiometric and spectroscopic analyses reveals a physical picture of the system at the nanoscale, allowing for a quantitative analysis of the intermolecular behavior that can be extended to other systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

Cooperative Three-Robot System for Traversing Steep Slopes

Teamed Robots for Exploration and Science in Steep Areas (TRESSA) is a system of three autonomous mobile robots that cooperate with each other to enable scientific exploration of steep terrain (slope angles up to 90 ). Originally intended for use in exploring steep slopes on Mars that are not accessible to lone wheeled robots (Mars Exploration Rovers), TRESSA and systems like TRESSA could also be used on Earth for performing rescues on steep slopes and for exploring steep slopes that are too remote or too dangerous to be explored by humans. TRESSA is modeled on safe human climbing of steep slopes, two key features of which are teamwork and safety tethers. Two of the autonomous robots, denoted Anchorbots, remain at the top of a slope; the third robot, denoted the Cliffbot, traverses the slope. The Cliffbot drives over the cliff edge supported by tethers, which are payed out from the Anchorbots (see figure). The Anchorbots autonomously control the tension in the tethers to counter the gravitational force on the Cliffbot. The tethers are payed out and reeled in as needed, keeping the body of the Cliffbot oriented approximately parallel to the local terrain surface and preventing wheel slip by controlling the speed of descent or ascent, thereby enabling the Cliffbot to drive freely up, down, or across the slope. Due to the interactive nature of the three-robot system, the robots must be very tightly coupled. To provide for this tight coupling, the TRESSA software architecture is built on a combination of (1) the multi-robot layered behavior-coordination architecture reported in "An Architecture for Controlling Multiple Robots" (NPO-30345), NASA Tech Briefs, Vol. 28, No. 10 (October 2004), page 65, and (2) the real-time control architecture reported in "Robot Electronics Architecture" (NPO-41784), NASA Tech Briefs, Vol. 32, No. 1 (January 2008), page 28. The combination architecture makes it possible to keep the three robots synchronized and coordinated, to use data from all three robots for decision- making at each step, and to control the physical connections among the robots. In addition, TRESSA (as in prior systems that have utilized this architecture) , incorporates a capability for deterministic response to unanticipated situations from yet another architecture reported in Control Architecture for Robotic Agent Command and Sensing (NPO-43635), NASA Tech Briefs, Vol. 32, No. 10 (October 2008), page 40. Tether tension control is a major consideration in the design and operation of TRESSA. Tension is measured by force sensors connected to each tether at the Cliffbot. The direction of the tension (both azimuth and elevation) is also measured. The tension controller combines a controller to counter gravitational force and an optional velocity controller that anticipates the motion of the Cliffbot. The gravity controller estimates the slope angle from the inclination of the tethers. This angle and the weight of the Cliffbot determine the total tension needed to counteract the weight of the Cliffbot. The total needed tension is broken into components for each Anchorbot. The difference between this needed tension and the tension measured at the Cliffbot constitutes an error signal that is provided to the gravity controller. The velocity controller computes the tether speed needed to produce the desired motion of the Cliffbot. Another major consideration in the design and operation of TRESSA is detection of faults. Each robot in the TRESSA system monitors its own performance and the performance of its teammates in order to detect any system faults and prevent unsafe conditions. At startup, communication links are tested and if any robot is not communicating, the system refuses to execute any motion commands. Prior to motion, the Anchorbots attempt to set tensions in the tethers at optimal levels for counteracting the weight of the Cliffbot; if either Anchorbot fails to reach its optimal tension level within a specified time, it sends message to the other robots and the commanded motion is not executed. If any mechanical error (e.g., stalling of a motor) is detected, the affected robot sends a message triggering stoppage of the current motion. Lastly, messages are passed among the robots at each time step (10 Hz) to share sensor information during operations. If messages from any robot cease for more than an allowable time interval, the other robots detect the communication loss and initiate stoppage.

Stroupe, Ashley↗
NASA NTRS2014

A Recommended New Approach on Motorization Ratio Calculations of Stepper Motors

Stepper motors are widely used on most spacecraft mechanisms requiring repeatable and reliable performance. The unique detent torque characteristics of these type of motors makes them behave differently when subjected to low duty cycle excitations where the applied driving pulses are only energized for a fraction of the pulse duration. This phenomenon is even more pronounced in discrete permanent magnet stepper motors used in the space industry. While the inherent high detent properties of discrete permanent magnets provide desirable unpowered holding performance characteristics, it results in unique behavior especially in low duty cycles. Notably, the running torque reduces quickly to the unpowered holding torque when the duty cycle is reduced. The space industry's accepted methodology of calculating the Motorization Ratio (or Torque Margin) is more applicable to systems where the power is continuously applied to the motor coils like brushless DC motors where the cogging torques are low enough not to affect the linear performance of the motors as a function of applied current. This paper summarizes the theoretical and experimental studies performed on a number of space qualified motors under different pulse rates and duty cycles. It is the intention of this paper to introduce a new approach to calculate the Motorization Ratios for discrete permanent magnet steppers under all full and partial duty cycle regimes. The recommended approach defines two distinct relationships to calculate the Motorization Ratio for 100 percent duty cycle and partial duty cycle, when the motor detent (unpowered holding torque) is the main contributor to holding position. These two computations reflect accurately the stepper motor physical behavior as a function of the command phase (ON versus OFF times of the pulses), pointing out how the torque contributors combine. Important points highlighted under this study are the torque margin computations, in particular for well characterized mechanisms. The rationale at CDR level versus TRR/TRB level will be discussed, aiming at avoiding too much conservatism for units that have extensive test and in flight heritage. A critical topic is related to the magnetic losses and how to sort out such phenomena as a function of the motor type being used. For instance, detent torque is a major contributor that has no reason to evolve during life and is not an uncontrolled torque loss.

Nalbandian, Ruben↗
DOE OSTI2021

Advancements in modeling fuel pulverization and cladding behavior during a LOCA

During a loss of coolant accident (LOCA), there is the possibility of nuclear fuel rods to undergo a three step process known as fuel fragmentation, relocation, and dispersal (FFRD). The chance of FFRD occurring increases as the fuel burnup increases. To support the nuclear industry's desire to increase the discharge burnup of nuclear fuels in light water reactors (LWRs) it is imperative to understand the mechanisms driving the evolution of FFRD. In this work, a multiscale modeling modeling approach is used to garner insight into underlying mechanisms leading to the ne fragmentation (also known as pulverization) of nuclear fuel during a LOCA. This report includes a summary of the atomistic and phase-field studies to develop a new pulverization criterion for use in the engineering scale Bison fuel performance code. Details are also provided on cladding modeling improvements related to hydrogen/hydride embrittlement and damage, and anisotropic thermal creep. The new models are used on the existing integral and separate effects LOCA validation cases available in Bison.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Directional clogging and phase separation for disk flow through periodic and diluted obstacle arrays

We model collective disk flow though a square array of obstacles as the flow direction is changed relative to the symmetry directions of the array. At lower disk densities there is no clogging for any driving direction, but as the disk density increases, the average disk velocity decreases and develops a drive angle dependence. For certain driving angles, the flow is reduced or drops to zero when the system forms a heterogeneous clogged state consisting of high density clogged regions coexisting with empty regions. The clogged states are fragile and can be unclogged by changing the driving angle. For large obstacle sizes, we find a uniform clogged state that is distinct from the collective clogging regime. Within the clogged phases, depinning transitions can occur as a function of increasing driving force, with intermittent motion appearing just above the depinning threshold. The clogging is robust against the random removal or dilution of the obstacle sites, and the disks are able to form system-spanning clogged clusters even under increasing dilution. If the dilution becomes too large, however, the clogging behavior is lost.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Intra- and inter-subtype HIV diversity between 1994 and 2018 in southern Uganda: a longitudinal population-based study

There is limited data on human immunodeficiency virus (HIV) evolutionary trends in African populations. We evaluated changes in HIV viral diversity and genetic divergence in southern Uganda over a 24-year period spanning the introduction and scale-up of HIV prevention and treatment programs using HIV sequence and survey data from the Rakai Community Cohort Study, an open longitudinal population-based HIV surveillance cohort. Gag (p24) and env (gp41) HIV data were generated from people living with HIV (PLHIV) in 31 inland semi-urban trading and agrarian communities (1994–2018) and four hyperendemic Lake Victoria fishing communities (2011–2018) under continuous surveillance. HIV subtype was assigned using the Recombination Identification Program with phylogenetic confirmation. Inter-subtype diversity was evaluated using the Shannon diversity index, and intra-subtype diversity with the nucleotide diversity and pairwise TN93 genetic distance. Genetic divergence was measured using root-to-tip distance and pairwise TN93 genetic distance analyses. Demographic history of HIV was inferred using a coalescent-based Bayesian Skygrid model. Evolutionary dynamics were assessed among demographic and behavioral population subgroups, including by migration status. 9931 HIV sequences were available from 4999 PLHIV, including 3060 and 1939 persons residing in inland and fishing communities, respectively. In inland communities, subtype A1 viruses proportionately increased from 14.3% in 1995 to 25.9% in 2017 (P < .001), while those of subtype D declined from 73.2% in 1995 to 28.2% in 2017 (P < .001). The proportion of viruses classified as recombinants significantly increased by nearly four-fold from 12.2% in 1995 to 44.8% in 2017. Inter-subtype HIV diversity has generally increased. While intra-subtype p24 genetic diversity and divergence leveled off after 2014, intra-subtype gp41 diversity, effective population size, and divergence increased through 2017. Intra- and inter-subtype viral diversity increased across all demographic and behavioral population subgroups, including among individuals with no recent migration history or extra-community sexual partners. This study provides insights into population-level HIV evolutionary dynamics following the scale-up of HIV prevention and treatment programs. Continued molecular surveillance may provide a better understanding of the dynamics driving population HIV evolution and yield important insights for epidemic control and vaccine development.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Antiferromagnetic transitions of Dirac fermions in three dimensions

We use determinant quantum Monte Carlo simulations to study the role of electron-electron interactions on three-dimensional (3D) Dirac fermions based on the π-flux model on a cubic lattice. We show that the Hubbard interaction drives the 3D Dirac semimetal to an antiferromagnetic (AF) insulator only above a finite critical interaction strength and the long-range AF order persists up to a finite temperature. We evaluate the critical interaction strength and temperatures using finite-size scaling of the spin structure factor. The critical behaviors are consistent with the (3+1)-dimensional Gross-Neveu universality class for the quantum critical point and 3D Heisenberg universality class for the thermal phase transitions. We further investigate correlation effects in the birefringent Dirac fermion system. It is found that the critical interaction strength U c is decreased by reducing the velocity of the Dirac cone, quantifying the effect of velocity on the critical interaction strength in 3D Dirac fermion systems. Our findings unambiguously uncover correlation effects in 3D Dirac fermions and may be observed using ultracold atoms in an optical lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Probing the tunability of magnetism with external pressure in metastable Sr 2 NiIrO 6 double perovskite

In Sr 2 NiIrO 6 long-range Ir-Ir antiferromagnetic exchange interactions have been reported to overcome the ferromagnetic Ni-Ir interactions hampering the otherwise expected ferromagnetic behavior. Prompted by this, a combination of x-ray absorption spectroscopy and x-ray diffraction at high pressure is used here to investigate the interplay between the magnetic structure of the Ir sublattice and lattice degrees of freedom. In this work, the compression of Sr 2 NiIrO 6 drives an unexpected nonmonotonic change of the x-ray magnetic circular dichroism (XMCD) spectra: The intensity first decreases in the 0- to 18-GPa range, then shows an increase in the 18- to 30-GPa range and again decreases for higher pressures. The XMCD intensity, a measure of the net magnetization in the Ir sublattice, however, is found to remain very low in the whole pressure range so the observed changes do not correspond with a transition from antiferromagnetic to ferromagnetic or ferrimagnetic order. The evolution of the XMCD is better explained in terms of a weakening/strengthening of the long-range antiferromagnetic (AFM) IrIr interaction between ferromagnetic planes associated with the reduction of the lattice parameters. In particular, a correlation can be established between the evolution of the b/a ratio and the weakening/strengthening of the AFM interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Information Leakage Analysis using a Co-design-Based Fault Injection Technique on a RISC-V Microprocessor

The RISC-V instruction set architecture open licensing policy has spawned a hive of development activity, making a range of implementations publicly available. The environments in which RISC-V operates have expanded correspondingly, driving the need for a generalized approach to evaluating the reliability of RISC-V implementations under adverse operating conditions or after normal wear-out periods. Fault injection (FI) refers to the process of changing the state of registers or wires, either permanently or momentarily, and then observing execution behavior. The analysis provides insight into the development of countermeasures that protect against the leakage or corruption of sensitive information which might occur because of unexpected execution behavior. In this paper, we develop a hardware-software co-design architecture that enables fast, configurable fault emulation and utilize it for information leakage and data corruption analysis. Modern System-on-chip FPGAs enable building an evaluation platform where control elements run on a processor(s) (PS) simultaneously with the target design running in the programmable logic (PL). Software components of the FI system introduce faults and report execution behavior. A pair of RISC-V FI-instrumented implementations are created and configured to execute the Advanced Encryption Standard and Twister algorithms. Key and plaintext information leakage and degraded pseudo-random sequences are both observed in the output for a subset of the emulated faults.

42 ENGINEERING↗
NASA NTRSDate not supplied

Opposed-flow Spreading Flames: Effect of Sub-atmospheric Pressure on Spread and Burning Rates

Flame spread over solid fuels is a canonical problem in fire science, due to its direct implications on material flammability and importance in fire development. Flames in a microgravity environment can behave very differently than on Earth, posing additional risks for spaceflight life safety. Sub-atmospheric pressures in ground-based experiments have been proposed to approximately replicate the burning behavior of solid fuels in reduced gravity conditions because of similar effects on heat and mass transfer mechanisms from the flame to the solid. In opposed-flow flame spread, the solid fuel is heated by the flame ahead of its leading edge, and this process is strongly affected by the ambient conditions. In this work, we consider flames spreading over flat thin acrylic samples exposed to a forced flow of 20 cm/s, and pressures between 30 and 100 kPa. When radiation losses and chemical kinetic effects are neglected, experimental and theoretical results suggest an independence of the spread rate on pressure. However, the spread rate shows a decreasing trend with lower pressure in the range 30-60 kPa. The mass burning rate, calculated from the samples weight measured before and after the experiments, shows a similar trend. The flame length, on the other hand, shows a non-monotonic behavior, reaching a maximum at 60 kPa. Additionally, gas emissions measured during the experiments are used to estimate the heat release rate of the spreading flames. The comparison of the heat release rate obtained from the measured emissions and the estimated mass burning rates, suggests that chemical kinetics is not driving the decrease in flame spread observed at low pressures, whereas radiation losses could be responsible in analogy to what has been observed in micro and partial gravity studies. These results could provide more information to guide future Earth-based material flammability testing for spacecraft applications.

fire↗
DOE OSTI2023

Scalable simulation of coupled adsorption and transport of methane in confined complex porous media with density preconditioning

The growing significance of shales and tight formations in the transition to less carbon-intensive and clean energy drives the research endeavor to understand the physics of gas flow within these systems. However, shales are composed of massively heterogeneous physical and chemical features. Most nano-sized pores connect to millimeter-scale fractures, leading to multiscale transport. These nano-scale pore throats demonstrate non-classical flow behavior, such as non-negligible slip velocities and adsorbed gas layers at the boundary. As a result, classical computational fluid dynamics models do not capture the physics. In this work, we develop a coupling scheme for the multiple-relaxation-time (MRT) lattice Boltzmann (LB) method that integrates the Peng-Robinson equation of state into a pseudo-potential interaction model to capture the physics of methane flow in irregular networks of channels that represent nano-scale porous media. We use atomistic simulations to calibrate and validate our model in slit nano-channels. We propose a preconditioning scheme to initialize the coupled transport and adsorption simulation of methane in complex porous media. The results of this implementation of LB agree with Direct Simulation Monte Carlo (DSMC) and Molecular Dynamics (MD) simulations. We then scale up the LB implementation through vectorization and indirect addressing. We parallelize it using Message Passing Interface (MPI) and OpenMP frameworks to simulate transport and adsorption in complex media with a million lattices. Additionally, we analyze the differences between coupled and transport-only simulations in two case studies and show that considering phase behavior, i.e., adsorption, can significantly change the flow behavior. This work constitutes an important step towards bridging the gap between molecular flow and system-scale behavior of complex disordered porous media.

42 ENGINEERING↗
DOE OSTI2025

Material properties of aqueous potassium acetate solutions for use in liquid desiccant air conditioning

We present thermophysical properties of aqueous potassium acetate solutions relevant to their application as a liquid desiccant in air-conditioning systems. Liquid desiccant air conditioners could provide up to 80% energy savings compared to high-efficiency vapor compression air conditioners. However, the commonly used liquid desiccants, particularly chloride salt solutions, are highly corrosive. This precludes the use of metallic components, necessitating specialized plastics and thereby driving up cost, weight, and limiting operational temperature and pressure ranges. Potassium acetate has been identified as a less corrosive alternative, potentially enabling broader material compatibility in LDAC components. In this study we systematically measured and modelled key thermophysical properties of KAc solutions density, vapor pressure, viscosity, specific heat capacity, phase behavior, and diffusion coefficient across a range of concentrations (10 - 70wt%) and temperatures. For instance, KAc exhibits a vapor pressure of 3.1 kPa at 50wt% and 40degrees C, demonstrating dehumidification capability comparable to chloride salts. By providing an extended dataset and associated models, this work advances the understanding needed to design energy-efficient, corrosion mitigating LDAC system.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Toward a First-Principles Framework for Predicting Collective Properties of Electrolytes

Conspectus Given the universal importance of electrolyte solutions, it is natural to expect that we have a nearly complete understanding of the fundamental properties of these solutions (e.g., the chemical potential) and that we can therefore explain, predict, and control the phenomena occurring in them. In fact, reality falls short of these expectations. But, recent advances in the simulation and modeling of electrolyte solutions indicate that it should soon be possible to make progress toward these goals. In this Account, we will discuss the use of first-principles interaction potentials based in quantum mechanics (QM) to enhance our understanding of electrolyte solutions. Specifically, we will focus on the use of quantum density functional theory (DFT) combined with molecular dynamics simulation (DFT-MD) as the foundation for our approach. The overarching concept is to understand and accurately reproduce the balance between local or short-ranged (SR) structural details and long-range (LR) correlations, allowing the prediction of the thermodynamics of both single ions in solution as well as the collective interactions characterized by activity/osmotic coefficients. In doing so, relevant collective motions and driving forces characterized by chemical potentials can be determined. Here, in this Account, we will make the case that understanding electrolyte solutions requires a faithful QM representation of the SR nature of the ion–ion, ion–water, and water–water interactions. However, the number of molecules that is required for collective behavior makes the direct application of high-level QM methods that contain the best SR physics untenable, making methods that balance accuracy and efficiency a practical goal. Alternatives such as continuum solvent models (CSMs) and empirically based classical molecular dynamics have been extensively employed to resolve this problem but without yet overcoming the fundamental issue of SR accuracy. We will demonstrate that accurately describing the SR interaction is imperative for predicting both intrinsic properties, namely, at infinite dilution, and collective properties of electrolyte solutions. DFT has played an important role in our understanding of condensed phase systems, e.g., bulk liquid water, the air–water interface, ions in bulk, and at the air–water interface. This approach holds huge promise to provide benchmark calculations of electrolyte solution properties that will allow for the development and improvement of more efficient methods, as well as an enhanced understanding of fundamental phenomena. However, the standard protocol using the generalized gradient approximation with van der Waals (vdW) correction requires improvement in order to achieve a high level of quantitative accuracy. Simply simulating with higher level DFT functionals may not be the best route considering the significant computational cost. Alternative methods of incorporating information from higher levels of QM should be explored; e.g., using force matching techniques on small clusters, where high level benchmark calculations are possible, to develop ideal correction terms to the DFT functional is a promising possibility. We argue that DFT with statistical mechanics is becoming an increasingly useful framework enabling the prediction of collective electrolyte properties.

Duignan, Timothy T.↗
DOE OSTI2026

Boundary-induced classical generalized Gibbs ensemble with angular momentum

We investigate how confinement geometry leads to the emergence of a Generalized Gibbs Ensemble (GGE) in classical systems. Unlike the standard Gibbs ensemble, the GGE includes additional conserved quantities, such as angular momentum, that arise from boundary-induced symmetries. Using analytical arguments based on the maximum entropy principle, we show that circular boundaries preserve angular momentum and drive the system toward a chiral, non-ergodic GGE that violates time-reversal symmetry. This ensemble differs fundamentally from the Gibbs case, producing near-boundary condensation and revealing how geometry alone can alter thermal equilibration. To quantify these effects, we introduce an order parameter measuring deviations from Gibbs behavior and demonstrate that conventional Monte Carlo methods must incorporate angular momentum conservation under such conditions. Our study highlights how geometric constraints shape non-equilibrium statistical ensembles and lead to subtle departures from the Bohr-van Leeuwen theorem. These predictions are validated through detailed simulations of confined classical hard-disk gases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1975

Development of a 1000V, 200A, low-loss, fast-switching, gate-assisted turn-off thyristor

Feasibility was demonstrated for a thyristor that blocks 1000V forward and reverse, conducts 200A, and turns on in little more than 2 microsec with only 2A of gate drive. Its features include a turn-off time of 3 microsec achieved with 2A of gate assist current of a few microseconds duration and an energy dissipation of only 12 mJ per pulse for a 20 microsec half sine wave, 200A pulse. Extensive theoretical and experimental study of the electrical behavior of thyristors having a fast turn-off time have significantly improved the understanding of the physics of turning thyristor off. Thyristors of two new designs were fabricated and evaluated. The high speed and low power were achieved by a combination of gate amplification, cathode shunting, and gate-assisted turn-off. Two techniques for making this combination practical are described.

Schlegel, E. S.↗
DOE OSTI2026

Non-Equilibrium Actinide Radiation Chemistry and the Nuclear Fuel Cycle

Actinides are inherently unstable elements that frequently coexist with other radioisotopes, generating intense ionizing radiation fields that drive the formation of non equilibrium oxidation states. These transient species exert a profound mechanistic influence on the radiation response of actinide containing systems due to their unique redox chemistry. Despite their importance, they remain poorly understood, yet such insight is essential for advancing actinide science and accurately predicting radiation driven behavior. Actinide separations—critical for nuclear energy technologies, strategic deterrence, space exploration, and nuclear medicine—depend on precise control of actinide oxidation states to recover targeted elements from complex matrices such as used nuclear fuel. However, during these processes, actinides, their coordination complexes, and the separation media are all exposed to intense, multicomponent (alpha, beta, gamma, etc.) radiation fields that can alter process efficiency, selectivity, and chemical stability. Understanding, controlling, and mitigating radiation induced reactions is therefore key to innovating and optimizing next generation separation technologies. This seminar will provide an overview of the nuclear fuel cycle and non equilibrium actinide radiation chemistry in the context of recovering actinides from used nuclear fuel, with a particular emphasis on direct dissolution–based reprocessing strategies. We will explore time resolved electron pulse radiolysis and alpha and gamma dose accumulation studies, integrated with multiscale computational modeling, to elucidate the molecular level roles of radiation driven, non equilibrium actinide species in process performance and in the radiolytic stability of organic ligands used for actinide recovery. These insights offer new pathways for designing advanced separation methods and next generation solvent systems, with broad implications for the future of the nuclear fuel cycle.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗