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DOE OSTI2023

Gramian-Based Characterization of Network Vulnerability to Nodal Impulse Inputs: Preprint

Impulsive inputs applied at influential nodes of a network system may result in undesirable behavior and degrade performance. This paper proposes the notion of vulnerability matrix (VM) to characterize the effect of impulse inputs on a network following either discrete-time or continuous-time dynamics. The VM describes the first-order effects of impulse inputs on edge flows and is based on the controllability Gramian. We provide explicit expressions for the elements of the vulnerability matrix for the class of directed line networks in terms of the edge weights. Simulations validate our results and highlight the utility of the proposed metric in capturing the transient effects of nodal impulse inputs on edge flows.

controllability Gramian↗

DOE OSTI2025

Co‐Evolution of Specific Stiffness and Permeability of Rock Fractures Offset in Shear

Abstract Fractures and faults represent planes of weakness and compliance in rock masses that serve as focal points for both microearthquakes and fluid transport, with seismicity and permeability evolution closely linked. Contact stiffness is highly stress‐sensitive and directly influences permeability. We explore the co‐evolution of specific stiffness and permeability of rough fractures under normal stress and shear offset using numerical simulations. Individual rough fractures are represented by variable amplitude (Root mean square) and wavelength ( λ ) using a granular mechanics model. Contacting rough surfaces are mated, offset in shear, and then compacted in displacement mode. The compacting fractures generate stress‐dependent changes in contact porosity, which govern both permeability and stiffness evolution. We establish a universal dimensionless relationship linking specific stiffness and permeability that inherently incorporates the effects of surface roughness, shear offset, and microcracking. The observed cracking effect—where local stress redistribution and pressure‐driven microcrack propagation dynamically alter the aperture field—introduces a nonlinear permeability response at high stress. Increased roughness amplitude and larger shear offsets reduce stiffness while dampening permeability sensitivity to stress, demonstrating a strong interplay between surface texture and hydro‐mechanical behavior. While the model captures this behavior effectively, deviations emerge at very low porosities due to extreme aperture sensitivity in this limit.

He, Xinxin [Energy and Mineral Engineering Pennsyl↗

DOE OSTI2026

ASU’s DAC polymer-enhanced cyanobacterial bioproductivity (AUDACity)

ASU’s DAC polymer-enhanced cyanobacterial bioproductivity (AUDACity) project aims to demonstrate a novel, scalable method for removing carbon dioxide (CO 2 ) directly from ambient air and delivering it to cyanobacterial cultures to produce commodity biofuel, mid-value protein for supplements, and high value phycocyanin (PC), a natural blue colorant (Figure A). This approach uses low-cost, reusable anion exchange polymers embedded in modular mesh packets, which capture CO 2 during drying cycles when exposed to ambient air, and release concentrated CO 2 into aqueous cultivation systems. The project addresses a critical challenge in energy research needed for developing sustainable, economically viable methods of Direct Air Capture (DAC) that can be integrated with bio-based systems for fuel and chemical production. AUDACity contributes to scientific understanding by integrating materials chemistry, cyanobacterial biology, and system engineering to create a distributed CO 2 delivery platform. Key insights have emerged around the design of biocompatible sorbents, optimization of CO 2 capture-release cycles, and durability of packet-based delivery systems under outdoor conditions. Notably, the team has synthesized and tested a range of polymer sorbents, identified mechanisms of material degradation and fouling, and advanced both lab- and pilot-scale cultivation systems to evaluate performance. From a technical and economic standpoint, AUDACity shows promise for achieving cost-effective CO 2 capture and delivery into aqueous media and biofuel production. Preliminary techno-economic analysis (TEA) indicates that the DAC system based on current performance can reach $\$$680/tonne CO 2 delivered into aqueous solution; with reasonable improvements to sorbent lifetime, sorbent capacity, reducing water uptake the approach could reach $\$$66/tonne by avoiding the need for energy-intensive sorbent regeneration and CO 2 compression, making it more feasible for decentralized deployment. With these costs for CO 2 and by extracting and selling high-value PC ($\$$50/kg) and mid-value protein supplement ($\$$6/kg), the remaining biomass can be hydrothermally treated into biofuel for $\$$2.50/gallon, and would support a small first-of-a-kind biorefinery capable of producing 500 barrels per day of biofuel. The project offers meaningful public benefits by advancing carbon removal technologies that are low-energy, modular, and adaptable to non-arable land and brackish water use. It aligns with national goals to develop advanced biotechnology and supports future pathways for bio-based fuels and products. By enabling direct coupling of CO 2 transfer into aqueous medium and biological carbon utilization, AUDACity lays the groundwork for effective algae cultivation without wasteful CO 2 delivery and is a promising and innovative solution for low-carbon fuel and bioproduct generation contributing to a vigorous bioeconomy.

09 BIOMASS FUELS↗

DOE OSTI2023

Design study for a compact, two-stage, laser-plasma-based source of positron beams

Owing to their large accelerating gradients, plasma-based accelerators have attracted considerable interest as potential drivers for future, compact electron–positron colliders. Despite great progress achieved in plasma-based electron acceleration, positron acceleration still remains a challenging task, with an efficient positron source being the prerequisite for such acceleration. Here a concept for a compact, two-stage plasma-based positron source is discussed. In the first stage the positrons are created by a multi GeV electron beam produced by a laser-plasma accelerator interacting with a solid density foil. In the second stage the positrons are captured and accelerated in a plasma wave driven by either an electron beam or a laser pulse. Three potential configurations of such a source are considered: (i) a single electron beam is used for both the creation of positrons in the foil and for driving the wakefield in the second stage; (ii) a train of two electron beams is used: the positrons produced by the trailing beam in the foil are captured and accelerated in the second stage by the plasma wave generated by the leading beam; and (iii) a single electron beam is used to produce positrons in the foil and an independent laser pulse is coupled to the second stage to drive the plasma wave. In conclusion, these three configurations show different degrees of effectiveness with positron capture efficiency, varying from less than a percent to almost half of all produced positrons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2012

Plume-Free Stream Interaction Heating Effects During Orion Crew Module Reentry

During reentry of the Orion Crew Module (CM), vehicle attitude control will be performed by firing reaction control system (RCS) thrusters. Simulation of RCS plumes and their interaction with the oncoming flow has been difficult for the analysis community due to the large scarf angles of the RCS thrusters and the unsteady nature of the Orion capsule backshell environments. The model for the aerothermal database has thus relied on wind tunnel test data to capture the heating effects of thruster plume interactions with the freestream. These data are only valid for the continuum flow regime of the reentry trajectory. A Direct Simulation Monte Carlo (DSMC) analysis was performed to study the vehicle heating effects that result from the RCS thruster plume interaction with the oncoming freestream flow at high altitudes during Orion CM reentry. The study was performed with the DSMC Analysis Code (DAC). The inflow boundary conditions for the jets were obtained from Data Parallel Line Relaxation (DPLR) computational fluid dynamics (CFD) solutions. Simulations were performed for the roll, yaw, pitch-up and pitch-down jets at altitudes of 105 km, 125 km and 160 km as well as vacuum conditions. For comparison purposes (see Figure 1), the freestream conditions were based on previous DAC simulations performed without active RCS to populate the aerodynamic database for the Orion CM. Other inputs to the analysis included a constant Orbital reentry velocity of 7.5 km/s and angle of attack of 160 degrees. The results of the study showed that the interaction effects decrease quickly with increasing altitude. Also, jets with highly scarfed nozzles cause more severe heating compared to the nozzles with lower scarf angles. The difficulty of performing these simulations was based on the maximum number density and the ratio of number densities between the freestream and the plume for each simulation. The lowest altitude solutions required a substantial amount of computational resources (up to 1800 processors) to simulate approximately 2 billion molecules for the refined (adapted) solutions.

Marichalar, J.↗

DOE OSTI2026

Effects of Dissolution Regimes on Flow Channelization and Solute Transport in 3D Fracture Networks: Insights From Graph‐Based Reactive Transport Modeling

We investigate how mineral dissolution reshapes flow pathways and solute transport in three‐dimensional discrete fracture networks using a computationally efficient graph‐based reactive transport model. The DFNs are inspired by field‐site observations of fractured carbonate and represent realistic connectivity and structural heterogeneity. Flow is simulated with the Reynolds equation, and dissolution follows first‐order kinetics with diffusive limitations captured through an effective mass‐transfer coefficient. By systematically varying two key dimensionless parameters, the effective Damköhler number (Da), governing reaction versus advection rates, and a transport parameter (Da), analogous to the Thiele modulus, distinct flow channelization regimes emerge: mildly channelized at low G, highly channelized at intermediate Da, and extreme wormhole formation at high Da and low G. Eulerian and Lagrangian analyses, including breakthrough curves, particle tortuosity, dispersivity, and flow channeling indicators quantitatively characterize the progression of dissolution‐driven network restructuring. Across all regimes, initial fracture heterogeneity persists. The results underscore how the interplay between this initial structure, advection, reaction, and diffusion critically shapes subsurface flow pathways, with implications for applications ranging from groundwater remediation to enhanced geothermal systems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

An experimental and modeling study on autoignition of 2-phenylethanol and its blends with n-heptane

2-Phenylethanol (2-PE) is an aromatic alcohol with high research octane number, high octane sensitivity, and a potential to be produced using biomass. Considering that 2-PE can be used as a fuel additive for boosting the anti-knocking quality of gasoline in spark-ignition engines and as the low reactivity fuel or fuel component in dual-fuel reactivity controlled compression ignition (RCCI) engines, it is of fundamental and practical interest to understand the autoignition chemistry of 2-PE, especially at low-to-intermediate temperatures (<1000 K). Based upon the experimental ignition delay time (IDT) results of neat 2-PE obtained from our previous rapid compression machine (RCM) investigation and the literature shock tube study, a detailed chemical kinetic model of 2-PE is developed herein, covering low-to-high temperature regimes. Besides, RCM experiments using binary fuel blends of 2-PE and n-heptane (nC7) are conducted in this work to investigate the nC7/2-PE blending effects, as they represent a dual-fuel system for RCCI operations. Furthermore, the newly developed 2-PE model is merged with a well-validated nC7 kinetic model to generate the current nC7/2-PE binary blend model. Overall, the consolidated model reasonably predicts the experimental IDT data of neat 2-PE and nC7/2-PE blends, as well as captures the experimental effects of pressure, equivalence ratio, and blending ratio on autoignition. Finally, model-based chemical kinetic analyses are carried out to understand and identify the controlling chemistry accounting for the observed blending effects in RCM experiments. In conclusion, the analyses reveal that nC7 enhances 2-PE autoignition via providing extra $\dot{O}$H radicals to the shared radical pool, while the diminished nC7 promoting effect on 2-PE autoignition with increasing temperature is due to the negative temperature coefficient characteristics of nC7.

2-phenlyethanol↗

DOE OSTI2023

Experimental Validation of Models of a Hull-Based Tuned Mass Damper System for a Semisubmersible Floating Offshore Wind Turbine Platform

Floating offshore wind turbine designs can be further optimized if the controller and remaining systems are designed together, known as control co-design. To effectively perform control co-design, modeling tools predicting the influence of the control systems on the response of a system must be validated. This article presents an experimental validation that utilizes a scale model of a semisubmersible platform for an offshore wind turbine that is fitted with adjustable tuned mass dampers. These dampers can be tuned to attenuate either the hull-pitch resonance or the tower-bending resonance. The data from the experiment are used to validate state-of-the-art modeling tools. It is shown that the models capture the overall effects of the tuned mass dampers; however, some models overpredict the reduction in platform pitch motion when the dampers are tuned to the pitch resonance. The relative reduction in the tower-base bending moment is more consistently captured by the models when the dampers are tuned to the tower-bending resonance. However, there are significant differences in the absolute level of tower-base bending moment between the models and the experiment. Much of the differences observed are a consequence of the challenge with accurately predicting the baseline platform resonance motion and the tower-bending moment, which should be addressed in future modeling efforts.

17 WIND ENERGY↗

NASA NTRS1994

Laboratory simulation of intact capture of cometary and asteroidal dust particles in ISAS

In order to develop a collector for intact capturing of cometary dust particles in the SOCCER mission and regolith dust particles released from asteroid surfaces by the impact of projectiles launched from a flying-by spacecraft, various kinds of materials as the collector candidates have been exposed to hypervelocity projectiles in our laboratory. Data based on the penetration characteristics of various materials (penetration depth, hole profile, effectiveness for intact capturing) are greatly increased. The materials tested for these simulation experiments include various kinds of low-density media and multisheet stacks; these are foamed plastics (polystyrene 0.01 g/cc), silica aerogels (0.04 g/cc), air (0.001 g/cc), liquid, and multisheet stack consisting of thin Al sheets (thickness 0.002 to 0.1 mm) or polyethylene sheets. Projectiles used are spheres or cylinders of nylon, polycarbonate, basalt, copper, iron, and volatile organics (e.g.,paradichlorobenzene) of size ranging from 30 micrometers to 1 cm launched by a two-stage light gas gun and a rail gun in ISAS at velocity up to about 7 km/s. Some results obtained by using nylon projectiles of velocity less than about 5 km/s are presented; the penetration depth vs. bulk density of the collector material for several kinds of materials and the velocity at which the projectiles begin to fragment vs. material density for foamed polystyrene.

Fujiwara, A.↗

NASA NTRS2019

Evaluation of Ionic Liquids for Closed Air Revitalization

This document is the final report resulting from the work conducted by undergraduate students at the University of South Alabama during the 2018/2019 academic year and was prepared by the undergraduate students. As NASA pushes the boundaries further into space, the current technologies within the various life support systems must be improved upon. One such improvement is needed to the current air revitalization systems, specifically sorbents that can capture CO2 more effectively from enclosed habitats. Ionic liquids (ILs) have been considered as absorbents for flue gas, but little research has been done to test the ability of ILs at ambient pressures and relatively low concentration of CO2. The experiment outlined below utilizes the task-specific ionic liquid, tetramethylammonium taurinate (TMN), in a commercial off the shelf absorption system to capture CO2. The CO2 stream is combined with nitrogen to produce an inlet gas concentration relevant to close air revitalization applications. At an inlet gas flow with a CO2 partial pressure of 3.8 torr the system was capable of removing just under 97% of the inlet CO2. The concentration of CO2 in the outlet stream, partial pressure 0.16 torr, was less than that of atmospheric air. The duty required to separate the absorbed gas from the ionic liquid as well to cool the ionic liquid to be reintroduced to the column were acquired utilizing laboratory cooling/heating baths. These results show that TMN may be an efficient candidate for consideration in closed air revitalization.

Duck, Gerald↗

DOE OSTI2024

Transverse momentum-dependent heavy-quark fragmentation at next-to-leading order

The transverse momentum-dependent fragmentation functions (TMD FFs) of heavy (bottom and charm) quarks, which we recently introduced, are universal building blocks that enter predictions for a large number of observables involving final-state heavy quarks or hadrons. They enable the extension of fixed-order subtraction schemes to quasi-collinear limits, and are of particular interest in their own right as probes of the nonperturbative dynamics of hadronization. In this paper we calculate all TMD FFs involving heavy quarks and the associated TMD matrix element in heavy-quark effective theory (HQET) to next-to-leading order in the strong interaction. Our results confirm the renormalization properties, large-mass, and small-mass consistency relations predicted in our earlier work. We also derive and confirm a prediction for the large-z behavior of the heavy-quark TMD FF by extending, for the first time, the formalism of joint resummation to capture quark mass effects in heavy-quark fragmentation. Our final results in position space agree with those of a recent calculation by another group that used a highly orthogonal organization of singularities in the intermediate momentum-space steps, providing a strong independent cross check. As an immediate application, we present the complete quark mass dependence of the energy-energy correlator (EEC) in the back-to-back limit at $\mathcal{O}\left({\alpha}_s\right)$.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

In-situ strain behavior and BISON simulations of Zircaloy cladding subjected to temperature cycling separate-effects tests in a steam environment

Understanding fuel system performance during anticipated transients without scram (ATWSs) in boiling water reactors (BWRs) is necessary for refining current and future safety limits. High-fidelity material models and simulations are fundamental to rigorous assessment of zirconium-based cladding performance. However, experimental thermomechanical data during simulated ATWSs to validate these modes are limited. To provide relevant in-situ data, Zircaloy-4 cladding was subjected to cyclic heating in a steam environment to simulate an out-of-pile BWR ATWS. Digital image correlation was used to capture the cladding strain behavior in-situ for comparison against simulations using the BISON finite element code. Conventional high-temperature models were compared using multiple schemes to gain a better understanding of the applicability of three BISON models to BWR ATWS: (1) the default combination of creep models in BISON, (2) the high-temperature Erbacher model alone, and (3) the low-temperature Limback-Andersson model alone. The cases run with the Limback-Andersson model alone produced the lowest root mean square error (RMSE). The lowest RMSE for the Limback-Andersson model alone was 0.659%, and the highest RMSE reported was 4.22%. A data gap within the model in the temperature regime of interest was also identified, and to account for this gap, the current model in BISON is linearly interpolated between two separate datasets. In conclusion, this evaluation highlights the need to either develop a new model or to improve the existing model to capture transient creep effects resulting from a cyclic temperature transient.

Anticipated transient without SCRAM↗

DOE OSTI2020

Orbital gyrotropic magnetoelectric effect and its strain engineering in monolayer NbX 2

Electrical control of the orbital degrees of freedom is an important area of research in the emerging field of "orbitronics.'' Orbital gyrotropic magneto-electric effect (OGME) is the generation of an orbital magnetization in a nonmagnetic metal by an applied electric field. Here, we show that strain induces a large GME in the monolayer NbX 2 (X = S, Se) normal to the plane, primarily driven by the orbital moments of the Bloch bands as opposed to the conventional spin magnetization, without any need for spin-orbit coupling. The key physics is captured within an effective two-band valley-orbital model and it is shown to be driven by three key ingredients: the intrinsic valley orbital moment, broken $C_{3z}$ symmetry, and strain-induced Fermi surface changes. The effect can be furthermore switched by changing the strain condition, with potential for future device applications.

2D materials↗

NASA NTRS1988

Transonic Navier-Stokes computations of strake-generated vortex interactions for a fighter-like configuration

Transonic Euler/Navier-Stokes computations are accomplished for wing-body flow fields using a computer program called Transonic Navier-Stokes (TNS). The wing-body grids are generated using a program called ZONER, which subdivides a coarse grid about a fighter-like aircraft configuration into smaller zones, which are tailored to local grid requirements. These zones can be either finely clustered for capture of viscous effects, or coarsely clustered for inviscid portions of the flow field. Different equation sets may be solved in the different zone types. This modular approach also affords the opportunity to modify a local region of the grid without recomputing the global grid. This capability speeds up the design optimization process when quick modifications to the geometry definition are desired. The solution algorithm embodied in TNS is implicit, and is capable of capturing pressure gradients associated with shocks. The algebraic turbulence model employed has proven adequate for viscous interactions with moderate separation. Results confirm that the TNS program can successfully be used to simulate transonic viscous flows about complicated 3-D geometries.

Reznick, Steve↗

DOE OSTI2023

On how fast ions enhance the regulation of drift wave turbulence by zonal flows

Abstract This paper presents a mechanism for enhanced regulation of drift wave turbulence by zonal flows in the presence of a fast ion population. It demonstrates that dilution effects due to the energetic particles (EPs) have a far-reaching impact on all aspects of the nonlinear dynamics. The modulational growth of zonal flow shear and the corresponding evolution of drift wave energy are calculated with dilution effects. The coupled zonal flow growth and drift wave energy equations are reduced to a predator–prey model. This is solved for the fixed points, which represents the various states of the system. Results display a strong dependence on dilution, which leads to greatly reduced levels of saturated turbulence and transport. Implications for the FIRE mode plasma of KSTAR are discussed in detail. This model is perhaps the simplest dynamical one which captures the beneficial effects of EPs on confinement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

High- and Mid-Fidelity Modeling Comparison for a Floating Marine Turbine System: Preprint

There is a lack of suitable numerical tools, particularly open-source tools, that can be used for designing and optimizing marine turbine systems. The National Renewable Energy Laboratory (NREL) has added features to their widely used mid-fidelity wind turbine modeling code, OpenFAST, to enable modeling of axial flow marine turbines. This necessitated the addition of several physical effects relevant to marine turbines that can be neglected for wind turbines. These include buoyant loads, added mass and inertia loads, wave-current superposition, and changes to the coordinate systems. This updated version of OpenFAST allows for the modeling of both fixed and floating marine turbine systems at a speed comparable to real time. While efficient for long simulations, large sets of load cases, and design studies, mid-fidelity codes cannot capture all of the potentially important physical phenomenon impacting marine turbine systems. High-fidelity computational fluid dynamics (CFD) simulations can capture more flow effects with fewer assumptions and provide detailed body pressure mapping and flow-field information. It is important to compare predictions between mid-fidelity and high-fidelity codes, both to verify the models and to understand the limitations. A floating marine turbine system designed by NREL was modeled both with OpenFAST and with the commercial CFD code, STARCCM+. The CFD model used a 3-D unsteady Reynolds-averaged Navier-Stokes solver for a volume-of-fluid numerical wave and current tank. The blade-resolved simulations used the sliding-interface technique for the spinning rotor and an overset grid to accommodate the rigid-body motion of the floating system. The mooring system was modelled with a custom coupling of the CFD solver with the open-source code, MoorDyn. This improves upon the existing quasi-static catenary solver in STARCCM+, which lacks seabed contact or line-to-line connections. Spatial and temporal convergence studies were conducted. The simulation results for a combined current and wave condition are compared between OpenFAST and CFD, highlighting the capabilities of the mid-fidelity code and identifying the areas where a high-fidelity approach is needed.

CFD↗

DOE OSTI2021

Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM + ][OAc - ]

Reactive molecular dynamics simulations enable detailed understanding of solvent effects on chemical reaction mechanisms and reaction rates. While classical molecular dynamics using reactive force fields allows significantly longer simulation time scales and larger system sizes compared with ab initio molecular dynamics, constructing reactive force fields is a difficult and complex task. In this work, we describe a general approach following the Empirical Valence Bond (EVB) framework for constructing ab initio reactive force fields for condensed phase simulations by combining physics-based methods with neural networks (PB/NN). The physics-based terms ensure correct asymptotic behavior of electrostatic, polarization, and dispersion interactions, and are compatible with existing solvent force fields. Neural networks are utilized for versatile description of short-range orbital interactions within the transition state region, and accurate rendering of vibrational motion of the reacting complex. Herein, we demonstrate our methodology for a simple deprotonation reaction of the 1-ethyl-3-methylimidazolium (EMIM+) cation with acetate to form 1-ethyl- 3-methylimidazol-2-ylidene and acetic acid. Our PB/NN force field exhibits ~ 1 kJ/mol MAE accuracy within the transition state region for the gas-phase complex. To characterize solvent modulation of the reaction profile, we compute potentials of mean force (PMFs) for the gas-phase reaction as well as the reaction within a four ion cluster, and benchmark against ab initio molecular dynamics simulations. We find that the surrounding ionic environment significantly destabilizes formation of the carbene product, and we show that this effect is accurately captured by the reactive force field. By construction, the PB/NN potential may be directly employed for simulations of other solvents/chemical environments without additional parameterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Unraveling capacity fading in lithium-ion batteries using advanced cyclic tests: A real-world approach

Battery lifespan estimation is essential for effective battery management systems, aiding users and manufacturers in strategic planning. However, accurately estimating battery capacity is complex, owing to diverse capacity fading phenomena tied to factors such as temperature, charge-discharge rate, and rest period duration. In this work, we present an innovative approach that integrates real-world driving behaviors into cyclic testing. Unlike conventional methods that lack rest periods and involve fixed charge-discharge rates, our approach involves 1000 unique test cycles tailored to specific objectives and applications, capturing the nuanced effects of temperature, charge-discharge rate, and rest duration on capacity fading. This yields comprehensive insights into cell-level battery degradation, unveiling growth patterns of the solid electrolyte interface (SEI) layer and lithium plating, influenced by cyclic test parameters. Here, the results yield critical empirical relations for evaluating capacity fading under specific testing conditions.

25 ENERGY STORAGE↗