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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electrochemically decorated gold nanoparticles on CVD graphene ChemFET sensor for the highly sensitive detection of As(III)

Here, in this paper, we report a novel reusable receptor-free chemically sensitive field-effect transistor (ChemFET) sensor for the sensitive detection of As(III) using electrochemical doping of Au nanoparticles (AuNPs)-chemical vapour deposition (CVD) graphene (Gr) sensing film (AuNPs-Gr). The sensor consists of a single-gap gold electrode and a single layer of CVD graphene as a conducting/sensing channel decorated with a thin layer of electrochemically deposited AuNPs to catalyze the electroreduction of As(III) ions onto the sensing channel. A new detection strategy was proposed by measuring the resistance change rate of the AuNPs-Gr sensing channel modified between the source electrode and drain electrode, wherein the resistance change was caused by the electrochemical doping of As(0). The results indicated that the electrochemical doping of As(0) onto the sensing channel led to an increase in resistance through the doping interaction among As(0), AuNPs and graphene, enabling the proposed sensor to have an extraordinary detection performance with a high sensitivity. Moreover, the proposed sensor can be recycled by removing the As(0) deposited on the sensing film with the aid of a simple electrochemical oxidization process. Additionally, the mechanism of the sensing strategy based on the electrochemical n-doping of As(0) into the AuNPs-Gr sensing film was investigated using a top liquid gate electrode. The As(III) concentration detected by the AuNPs-Gr ChemFET sensor was as low as 0.001 μg/L, demonstrating that such sensors with a compatible sensing strategy can be used to detect As(III) with high sensitivity, easy fabrication, fast response and can be recycled.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Development of a Systematic and Extensible Force Field for Peptoids (STEPs)

Peptoids (N-substituted glycines) are a class of biomimetic polymers that have attracted significant attention due to their accessible synthesis and enzymatic and thermal stability relative to their naturally occurring counterparts (polypeptides). While these polymers provide the promise of more robust functional materials via hierarchical approaches, they present a new challenge for computational structure prediction for material design. The reliability of calculations hinges on the accuracy of interactions represented in the force field used to model peptoids. For proteins, structure prediction based on sequence and de novo design has made dramatic progress in recent years; however, these models are not readily transferable for peptoids. Current efforts to develop and implement peptoid-specific force fields are spread out, leading to replicated efforts and a fragmented collection of parameterized sidechains. Here, we developed a peptoid-specific force field containing 70 different side chains, using GAFF2 as starting point. The new model is validated based on the generation of Ramachandran-like plots from DFT optimization compared against force field reproduced potential energy and free energy surfaces as well as the reproduction of equilibrium cis/trans values for some residues experimentally known to form helical structures. In conclusion, equilibrium cis/trans distributions (Kct) are estimated for all parameterized residues to identify which residues have an intrinsic propensity for cis or trans states in the monomeric state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Structure and Dynamics of CO 2 at the Air–Water Interface from Classical and Neural Network Potentials

The accurate description of the structure and dynamics of CO 2 at the instantaneous air–water interface, along with the effects of surface fluctuations on the CO 2 -transport processes, is essential for the development of negative emission technologies aimed at minimizing climate change. In this study, we performed molecular dynamics simulations of CO 2 at the air–water interface using neural network potentials (NNPs) trained on ab initio data generated through density-functional-theory-based molecular dynamics simulations. We compared these results with classical force fields to assess their performance in modeling interfacial CO 2 behavior. Our findings revealed that the asymmetric interactions, coupled with thermal surface fluctuations at the air–water interface, significantly influence CO 2 transport into the aqueous phase. The simulations demonstrate that classical force fields underestimate both the free energy of CO 2 transport and the strength of its interactions at the interface compared with the neural network potentials. In conclusion, the free energy and the interfacial dynamics of CO 2 are primarily influenced by the distribution of water within the instantaneous interfacial water layer, responsible for creating an asymmetric intermolecular interaction environment within the interfacial region.

Ab initio molecular dynamics↗
DOE OSTI2024

Molecular Dynamics Study of the Effect of Grafting Density on Ion Diffusivity in a MARTINI Coarse-Grained Strong Polyelectrolyte Brush

Because surface-grafted polyelectrolyte brushes (PEBs) are responsive to external stimuli, such as electric fields and ionic strength, PEBs are attractive for applications ranging from drug delivery to separation technologies. Essential to PEB utilization is understanding how critical parameters like grafting density (σ) impact the PEB structure and the dynamics of the PEB and counterions. To study the effect of σ on PEB and the counterion structure and dynamics, we fine-tune a coarse-grained model that retains the chemical specificity of a strong polyelectrolyte, poly[(2-(methacryloyloxy)ethyl) trimethylammonium chloride] (PMETAC), using the MARTINI force field. Using “salt-free” conditions where the counterion concentration balances the charge on the brush, we build coarse-grained (CG) molecular dynamics simulations for MARTINI PMETAC brushes (N = 150 monomers; M W = 31.2 kg/mol) at experimentally relevant values of σ = 0.05, 0.10, 0.20, and 0.40 chains/nm 2 . Using 5 μs simulations, we investigate the effects of grafting density on the PEB structure, ion dissociation dynamics, polymer mobility, and counterion diffusivity. Results show that competition between electrostatic interactions, steric hindrance, and polymer mobility controls counterion diffusivity. Finally, the interplay of these factors leads to diffusivity that depends non-monotonically on σ, with counterion diffusivity peaking at an intermediate σ = 0.10 chains/nm 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2021

Correlation Between Corrugation-Induced Flexoelectric Polarization and Conductivity of Low-Dimensional Transition Metal Dichalcogenides

The tunability of polar and semiconducting properties of low-dimensional transition metal dichalcogenides (TMDs) have propelled them to the forefront of fundamental and applied physical research. These materials can vary their electrophysical properties from nonpolar to ferroelectric, and from direct-band semiconducting to metallic. In addition to classical controlling factors, such as field effect, composition, and doping, new degrees of freedom emerge in TMDs due to the curvature-induced electron redistribution and the associated changes in electronic properties. Here we theoretically explore the elastic and electric fields, flexoelectric polarization and free charge density for a TMD nanoflake placed on a rough substrate with a sinusoidal corrugation profile. Finite element modelling results for different flake thickness and corrugation depth yield insights into the flexoelectric nature of the out-of-plane electric polarization and establish the unambiguous correlation between the polarization and static conductivity modulation. The modulation is caused by the coupling between the deformation potential and inhomogeneous elastic strains, which evolve in the TMD nanoflake due to the adhesion between the flake surface and corrugated substrate. We reveal a pronounced maximum in the thickness dependences of the electron and hole conductivity of MoS 2 and MoTe 2 nanoflakes placed on a corrugated substrate, which opens the way for the optimization of their geometry towards significant improvement in their polar and electronic properties, necessary for advanced applications in nanoelectronics and memory devices. Specifically, the obtained results can be useful for the development of nanoscale straintronic devices based on the bended MoS 2 , MoTe 2 , and MoSTe nanoflakes, such as diodes and bipolar transistors with a bending-controllable sharpness of p-n junctions.

42 ENGINEERING↗
DOE OSTI2020

Thermal fluctuations in the Landau-Lifshitz-Bloch model

A formulation for thermal noise in the stochastic form of the Landau-Lifshitz-Bloch equation used for modeling the magnetization dynamics at elevated temperatures is presented here. The diffusion coefficients for thermal fluctuations are obtained via the Fokker-Plank equation using the mean-field approximation of the field in defining the free energy. The presented model leads to a mean magnetization consistent with the equilibrium magnetization for small and large particles. The distribution of the magnetization magnitude is of the Maxwell-Boltzmann type. The presented model was tested by studying the equilibrium magnetization in macrospin particles at high temperatures. The model is appealing for multiscale modeling, such as modeling heat assisted magnetic recording systems and all-optical magnetization reversal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Generalized Hall currents in topological insulators and superconductors

We generalize the idea of the quantized Hall current to count gapless edge states in topological materials, applying equally well to theories in different dimensions, with or without continuous symmetries in the bulk or chiral anomalies on the boundaries. This current is related to the index of the Euclidean fermion operator and can be calculated via one-loop Feynman diagrams. Quantization of the current is shown to be governed by topology in phase space, and the procedure can be applied to topological classes governed by either Z or Z 2 invariants. We analyze several explicit examples of free fermions in relativistic field theories. We speculate that it may be possible to extend the technique to interacting theories as well, such as the interesting cases where interactions gap the edge states.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

A Technical basis for in-house calibration of 252 Cf neutron source emission rates

10CFR835 stipulates that radiation protection instruments must be calibrated at least annually. Accordingly, calibration of dose rate instruments are reliant on well-known reference fields. The neutron-free-in-air facility (NFIA) located at TA36-0214 provides such a capability for neutron remmeters. One of the reference NFIA sources, 252 Cf, must be replaced every 8-10 years due to its relatively short half-life (2.645 ± 0.008 y). In the past, each newly purchased 252 Cf source has been calibrated at NIST using the Mn-bath technique prior to shipping to LANL. However, because of COVID-19 complications, the most recently acquired 252 Cf source (FTC-CF-7167) has been stored at LANL pending approval to ship to NIST for calibration. Due to the considerable expense in transporting the source to and from NIST, this TBD was written to demonstrate that new sources can be accurately calibrated via intercomparison measurements with older NIST-calibrated 252 Cf sources. It had been previously noted that such measurements yielded emission rates that agreed very well with the official rates established by NIST

252cf↗
DOE OSTI2021

Guide field effects on the distribution of plasmoids in multiple scale reconnection

The effects of a finite guide field on the distribution of plasmoids in high-Lundquist-number current sheets undergoing magnetic reconnection in large plasmas are investigated with statistical models. Merging of plasmoids is taken into account either assuming that guide field flux is conserved resulting in nonforce-free profiles in general, or that magnetic helicity is conserved and Taylor relaxation occurs to convert part of the summed guide field flux into reconnecting field flux toward minimum energy states resulting in force-free profiles. It is found that the plasmoid distribution in terms of reconnecting field flux follows a power law with index 7/4 or 1 depending on whether merger frequencies are independent of or dependent on their relative velocity to the outflow speed, respectively. This result is approximately the same for the force-free and nonforce-free models, with nonforce-free models exhibiting indices of 2 and 1 for the same velocity dependencies. Distributions in terms of guide field flux yield indices of 3/2 for the nonforce-free model regardless of velocity dependence. This is notably distinct from the indices of 11/8 and 1 for the force-free models independent of and dependent on velocity, respectively. At low guide field fluxes, the force-free models exhibit a second power law index of 1/2 due to nonconstant flux growth rates. The velocity-dependent force-free model predicts the production of slightly more rapidly moving large guide field flux plasmoids which are supported by observational evidence of flux ropes with strong core fields. Implications are discussed on particle acceleration via Fermi processes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Variational neural network approach to QFT in the field basis

We present a variational neural network approach for solving quantum field theories in the field basis, focusing on the free Klein-Gordon model formulated in momentum space. While recent studies have explored neural-network-based variational methods for scalar field theory in position space, a systematic benchmark of the analytically solvable Klein-Gordon ground state—particularly in the momentum-space field basis—has been lacking. In this work, we represent the ground-state wavefunctional as a neural network defined on a discretized set of field configurations and train it by minimizing the Hamiltonian expectation value. This framework enables direct comparison to exact analytic results for a range of key observables, including the ground-state energy, two-point correlators, expectation value of the field, and the structure of the learned wavefunctional itself. Our results provide quantitative diagnostics of accuracy and establish a validated foundation for extending neural-network wavefunctional methods to interacting field theories and position-space formulations.

Klein-Gordon model↗
DOE OSTI2020

Initial Results From the Newly Upgraded LTX- β

LTX-β, the upgraded Lithium Tokamak Experiment, recently began its first campaign with a goal to study the transport properties of gradient-free electron temperature profile equilibria with increased toroidal field and neutral beam injection. The temperature-gradient-free equilibria in LTX were enabled by the lithium plasma-facing surface. To make the lithium surface conditions more consistent for LTX-β, a new, faster lithium evaporator system has been developed. The toroidal magnetic field has been nearly doubled to ≥0.3 T. Auxiliary heating and fueling with a high flux (35 A, 20 kV) neutral beam has begun. The beam provides core fueling without cold edge neutrals, to test whether flat temperature profiles can be sustained, and makes possible core ion temperature measurements via charge exchange recombination spectroscopy. Neutral beam fueling has been demonstrated with increases in line-integrated density. The coupling of the beam matches well with NUBEAM predictions for shine through. Improved performance has been observed following lithium evaporative coatings and an increase in field strength.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Thermostable Enzyme Variants in the Lower Mevalonate Pathway Improve Isoprenoid Production by Cell-Free Biocatalysis

Cell-free biocatalysis is a rapidly evolving field with great potential for sustainably producing valuable chemicals. Some challenges in cell-free biocatalysis include reaction longevity, enzyme stability, and the cost of the biocatalysts. Here, the challenge of enzyme instability was addressed by employing thermophilic enzymes to improve the productivity of the lower mevalonate pathway, using limonene as an example isoprenoid product. The Classical mesophilic mevalonate pathway was compared to a newly assembled set of thermophilic enzymes comprising the Archaea I mevalonate pathway. The thermophilic pathway enzymes were thermostable to at least 60 °C and exhibited a 6× longer operating lifetime at 22 °C. Thus, despite lower initial activity rates at ambient temperature, the thermophilic pathway was longer-lived and resulted in a more productive cell-free reaction overall, achieving 1.7× higher yield of limonene compared to using enzymes from mesophiles. Moreover, the thermostable pathway retained activity for longer with the challenge of solvent exposure, namely, ethanol and isoprenol, which broadens the scope of accessible substrates and/or products in cell-free reactions employing this pathway. Altogether, we showed significant improvement in the stability and productivity of the lower mevalonate pathway, which will enable more efficient cell-free biosynthesis of isoprenoid products. This represents a valuable strategy to increase the robustness of cell-free systems by carefully sourcing biocatalysts from thermophilic organisms, which have proven to be resilient to challenges unique to cell-free reaction systems.

09 BIOMASS FUELS↗
DOE OSTI2025

Lithium Divertor Targets and Walls for the ASTER Liquid Stellarator Reactor, Distributed Divertor

Stellarators may have advantages for certain liquid metal options as Plasma Facing Components (PFC) for divertor targets and first walls due to the wide range of possible magnetic configurations, which additionally are free of disruptions and fast field variations. In a previous work (V. Queral et al., IEEE Trans. Plasma Sci. 52, 2024), a concept of stellarator reactor (ASTER-CP) based on swirling Li-molten salts and liquid lithium floating on the molten salt as PFC was presented. The divertor matters were not studied then and, thus, they are being studied and experimentally tested now. The ASTER-CP reactor concept, the initial liquid metal experiments and potential concepts for the ASTER-CP divertor and first wall are reported. Concerning the experiments, several small scale experiments of galinstan in a small rotating cylinder under magnetic field have been produced, including one experiment with high viscosity galinstan-mixture for increased thickness of layer. An experiment of floating lithium on the molten salt LiCl-PbCl2 gave fast volatilization/decomposition of the molten salt. Particularly for divertors, the traditional free-flow, Capillary Porous Systems and ‘divertorlets’ have been studied for application to ASTER-CP. Surface waves (hot spots), lack of enough surface fluid turbulence and excessive fluid speed are the main issues found in fast free-flow. The perhaps original concept of Distributed Divertor and Equi-power Surface is tentatively proposed and studied, taking advantage of stellarator fields and low recycling regime.

distributed divertor↗
DOE OSTI2024

Active doping controls the mode of failure in dense colloidal gels

Mechanical properties of disordered materials are governed by their underlying free energy landscape. In contrast to external fields, embedding a small fraction of active particles within a disordered material generates nonequilibrium internal fields, which can help to circumvent kinetic barriers and modulate the free energy landscape. In this work, we investigate through computer simulations how the activity of active particles alters the mechanical response of deeply annealed polydisperse colloidal gels. We show that the “swim force” generated by the embedded active particles is responsible for determining the mode of mechanical failure, i.e., brittle vs. ductile. We find, and theoretically justify, that at a critical swim force the mechanical properties of the gel decrease abruptly, signaling a change in the mode of mechanical failure. The weakening of the elastic modulus above the critical swim force results from the change in gel porosity and distribution of attractive forces among gel particles, while below the critical swim force, the ductility enhancement is caused by an increase of gel structural disorder. Above the critical swim force, the gel develops a pronounced heterogeneous structure characterized by multiple pore spaces, and the mechanical response is controlled by dynamical heterogeneities. We contrast these results with those of a simulated monodisperse gel that exhibits a nonmonotonic trend of ductility modulation with increasing swim force, revealing a complex interplay between the gel energy landscape and embedded activity.

Zhou, Tingtao (ORCID:000000021766719X)↗
DOE OSTI2025

All-optical photoluminescence response of nitrogen-vacancy ensembles in diamond at low magnetic fields

All-optical (AO) microwave-free magnetometry using nitrogen-vacancy (N-𝑉) centers in diamond is attractive due to its broad applicability and reduced experimental complexity. In this work, we investigate room-temperature AO photoluminescence (PL) at low magnetic fields ( <2 mT) using diamonds with N-𝑉 ensembles at parts-per-million (ppm) concentrations. The measured AO-PL contrast features as a function of the applied magnetic field magnitude and direction are correlated with near-degenerate N-𝑉 electronic spin and hyperfine transitions from different N-𝑉 orientations within the diamond host. Reasonable agreement is found between low-field AO-PL measurements and model-based simulations of the effects of resonant dipolar interactions between N-𝑉 centers. The maximum observed AO-PL contrast depends on both the N-𝑉 concentration and the laser-illumination intensity at 532 nm. These results imply different optimal conditions for low-field AO N-𝑉 sensing compared to conventional optically detected magnetic resonance (ODMR) techniques, suggesting new research and application opportunities using AO measurements with lower system complexity, size, weight, and power.

Dipolar interaction↗
DOE OSTI2020

Development of rare-earth-free bulk magnets with energy product up to 12 MGOe in field annealed Mn–Bi–Mg–In–Sb alloys

A treatment consisting of annealing in a moderately strong, ≤30 kOe, magnetic field was applied to arc-melted ingots and compacted melt-spun alloys with composition Mn 50 Bi 50-x-y-z Mg x In y Sb z . The high degree of texture of the magnetic α phase induced with annealing of the ingot samples (except the Mn–Bi–Sb one) allowed for accurate determination of the phase anisotropy field. Alloying was found to increase the anisotropy field from 45 kOe in the Mn 50 Bi 50 alloy to 65 kOe in the Mn 50 Bi 45 Mg 3 In 0.5 Sb 1.5 alloy. In the compacted melt-spun alloys subjected to field annealing, a higher degree of texture could be achieved after compaction which had involved less heating, when a smaller fraction of the metastable β' phase had been converted into the α phase; compaction at room temperature allowed for the highest degree of texture in the Mn 50 Bi 45 Mg 3 In 0.5 Sb 1.5 magnet. The addition of indium was found to decrease the solidus temperatures of the alloys, facilitating the development of the α phase during the field annealing and modifying the properties of the resulting magnets. Introduction of indium resulted in a higher coercivity H c of the Mn–Bi–Mg–In magnets and in a better texture of the Mn–Bi–Mg–Sn–In magnets. The former effect allowed, in particular, for a viable maximum energy product ( BH ) max of 10 MGOe to be developed in the Mn 50 Bi 46.5 Mg 3 In 0.5 magnet through annealing in a relatively low field of 15 kOe, whereas the latter effect allowed for an excellent combination of ( BH ) max = 11.6 MGOe and H c = 8.5 kOe in the Mn 50 Bi 45 Mg 3 In 0.5 Sb 1.5 magnet. The highest ( BH ) max of 12 MGOe was realized in the Mn 50 Bi 46 Mg 3 In 0.5 Sb 0.5 magnet.

36 MATERIALS SCIENCE↗
DOE OSTI2022

One- and two-qubit gate infidelities due to motional errors in trapped ions and electrons

In this work, we derive analytic formulas that determine the effect of error mechanisms on one- and two-qubit gates in trapped ions and electrons. First, we analyze and derive expressions for the effect of driving field inhomogeneities on one-qubit gate fidelities. Second, we derive expressions for two-qubit gate errors, including static motional frequency shifts, trap anharmonicities, field inhomogeneities, heating, and motional dephasing. We show that, for small errors, each of our expressions for infidelity converges to its respective numerical simulation; this shows that our formulas are sufficient for determining error budgets for high-fidelity gates, obviating numerical simulations in future projects. All of the derivations are general to any internal qubit state, and any mixed state of the ion crystal's motion that is diagonal in the Fock state basis. Our treatment of static motional frequency shifts, trap anharmonicities, heating, and motional dephasing apply to both laser-based and laser-free gates, while our treatment of field inhomogeneities applies to laser-free systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Reactive Transport Modeling with Physics-Informed Machine Learning for Critical Minerals Applications

This study presents a physics-informed neural network (PINN) framework for reactive transport modeling for simulating fast bimolecular reactions in porous media. Accurate characterization of cAhemical interactions and product formation in surface and subsurface environments is essential for advancing critical mineral extraction and related geoscience applications. The proposed methodology sequentially addresses the flow and diffusion–reaction subproblems. The flow field is computed using a mixed formulation, while the diffusion–reaction system is modeled via two uncoupled tensorial diffusion equations reformulated in terms of chemical invariants. PINNs are employed to solve the governing equations, enabling data-efficient, mesh-free prediction of chemical concentration fields. The framework is validated through a series of benchmark problems involving flow in heterogeneous porous media. Initial verification is conducted using patch tests for the flow field, followed by validation of the transport problem with emphasis on preserving non-negativity of concentrations. The complete fast bimolecular reaction scenario is then solved, yielding spatial distributions of reactants and product species. Results demonstrate that the PINNs-based approach effectively captures sharp, mixing-limited reaction fronts and dispersive mixing behavior, offering reliable predictions of reactive plume evolution. These capabilities are crucial for evaluating long-term subsurface behavior in applications such as fluid storage, energy extraction, and efficient extraction of critical minerals.

42 ENGINEERING↗