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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 217 records · Page 12

Axial confinement of wire array Z-pinch precursor plasmas by a pulsed magnetic mirror field

A novel wire-array Z-pinch platform has been developed to study the effect of a pulsed magnetic mirror field on a collisional high energy density plasma. The mirror is driven in series with the Z-pinch target and, therefore, scales with driver current. Axial confinement is observed based on visible imaging and axial flow velocity measurements. The presence of axial compressing J xB force is determined indirectly based on Thomson scattering and interferometry measurements and corroborated by three-dimensional extended-MHD simulations. Compared to non-magnetized wire array Z-pinch, a modified pulsed mirror configuration is observed to increase precursor plasma thermal energy density by about 30%. If optimized, such a configuration could potentially improve magnetized liner inertial fusion performance by reducing axial plasma end loss.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Polymorphism and phase transitions in layered uranium(VI) hydroxides: Ab initio lattice dynamics simulations of UO 2 (OH) 2

The phase transitions and thermodynamics of stoichiometric α-, β-, and γ-UO 2 (OH) 2 polymorphs are investigated using density functional perturbation theory. The pressure-induced β(Pbca) → α(Cmca) phase transition is reproduced by calculations, with a volume reduction of ΔV/V = -14.7% similar to experiment. Consistent with observation, a temperature-driven γ(P2 1 /c) → β(Pbca) phase transition is predicted near 533 K. At 298.15K, the computed standard molar heat capacity of α-UO 2 (OH) 2 is C p 0 = 112.1 J mol -1 K -1 , only 1.6% smaller than the value of C p 0 = 113.96 ± 0.12 J mol -1 K -1 measured by calorimetry. C p 0 = 112.4 and 104.8 J mol -1 K -1 are predicted for the β- and γ-UO 2 (OH) 2 polymorphs, respectively. The calculated molar enthalpy and Gibbs energy functions of the α-, β-, and γ-UO 2 (OH) 2 polymorphs are also reported.

74 ATOMIC AND MOLECULAR PHYSICS↗

Experimental characterization of discharge plasma dynamics in a square capillary for prospective applications in laser wakefield acceleration

Research on plasma generated by electrical discharge in gas-filled capillaries plays an important role in advancing laser wakefield accelerators. We present a comprehensive study of the temporal and spatial distribution of plasma density within a short, 1 cm long, square-shaped capillary filled with hydrogen gas. Two transverse capillary sizes, 500 μm and 300 μm, were investigated achieving peak plasma densities of 0.9 × 10 18 cm −3 and 2.5 × 10 18 cm −3 , respectively, at the capillary center. In addition, we explore how these distributions depend on discharge parameters, specifically discharge current and gas flow through the capillary. Plasma density was determined by analyzing the Stark broadening of the hydrogen Balmer-alpha line. The results obtained were compared with the theoretical models and simulations. The comparison between the model predictions and the experimental data at the transient ionization stage of the discharge reveals a discrepancy of a factor of ∼1.3–2.1, depending on the capillary size, which is thoroughly discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Elucidating ion capture and transport mechanisms of Preyssler anions in aqueous solutions using biased MACE-accelerated MD simulations

Equilibrium and biased multi-atomic cluster expansion (MACE) accelerated molecular dynamics (MD) simulations in aqueous solutions are performed to investigate the ion capture and transport mechanisms of the {P 5 W 30 } Preyssler anion (PA) as the smallest representative member of the extended polyoxometalate (POM) family with an internal cavity. The unique interatomic interactions present in the internal cavity vs the exterior of PA are carefully investigated using equilibrium MACE MD simulations for two representative Na(H 2 O)@PA and Na@PA complexes in aqueous solutions. Our careful analyses of radial distribution functions and coordination numbers show that the presence of confined water in Na(H 2 O)@PA has profound modulating effects on the nature of the interactions of the encapsulated ion with the oxygens of the PA cavity. Using well-converged MACE-accelerated multiple walker well-tempered metadynamics simulations with nanosecond timescales, two different associative (ion exchange) and dissociative (ion ejection) ion transport mechanisms were carefully investigated for Na + as one of the most abundant and representative ions present in seawater and saline solutions. By comparing systems with and without confined water, it was found that the presence of only one pre-encapsulated confined water in Na(H 2 O)@PA dramatically changes the free energy landscape of ion transport processes. It was also found that the contraction and dilation of the two windows present in PA directly influence the Na + and H 2 O transport. Furthermore, the results from this work are helpful, as they show a viable path toward tuning the ion exchange and transport phenomena in aqueous solutions of POM molecular clusters and frameworks.

25 ENERGY STORAGE↗

Analog and symbolic computation through the Koopman framework

We develop a Koopman operator framework for studying the computational structure of dynamical systems. Specifically, we show that the resolvent of the Koopman operator provides a natural abstraction of halting, yielding a ‘Koopman halting problem’ that is recursively enumerable in general. For symbolic systems, such as those defined on Cantor space, this operator formulation captures reachability between clopen sets, while for equicontinuous systems we prove that the Koopman halting problem is decidable. Our framework demonstrates that absorbing (halting) states in coarse-grained finite automata correspond to Koopman eigenfunctions with eigenvalue one, while cycles in the transition graph impose spectral constraints associated with periodic dynamics. These results provide a unifying perspective on computation in symbolic and analog systems, showing how computational universality is reflected in operator spectra, invariant subspaces, and algebraic structures. Beyond symbolic dynamics, this operator-theoretic lens opens pathways to analyze the computational properties of a broader class of dynamical systems, including polynomial and analog models, and suggests that computational hardness may admit dynamical signatures in terms of Koopman spectral structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

First-principles simulation of a shocked H-He mixture along the principal Hugoniot

Recent laser-shock experiments on an H–He mixture containing 11% helium (atomic fraction) have suggested the presence of an immiscibility region inside Jupiter. Reflectivity measurements were used as the primary diagnostic of H–He demixing, with discontinuities in the optical reflectivity proposed as a signature of phase separation under conditions relevant to Jupiter's interior. Here, we investigate shock-compressed H–He using ab initio molecular dynamics simulations with optical properties evaluated within the Kubo–Greenwood formalism. The equation of state and ionic configurations were obtained using the thermal Tr 2 SCANL meta-GGA exchange–correlation (XC) functional, while optical properties were computed using the recently developed RS-KDT0 range-separated thermal hybrid XC, which provides state-of-the-art accuracy for band-gap predictions in the warm dense matter regime. The calculated reflectivity shows overall good agreement with experimental measurements; however, no discontinuity is observed at elevated temperatures. Moreover, the reflectivity predictions for the mixed system are consistent with the experimental measurements in the temperature range where the mixture is inferred to be demixed. Furthermore, these results suggest that reflectivity alone may not provide a unique or sensitive diagnostic of H–He demixing at low helium concentrations under these conditions.

Density functional calculations↗

Slow ferromagnetic fluctuations in the kagome metal Sc 3 ⁢ Mn 3 ⁢Al 7 ⁢ Si 5 revealed by 27 Al NMR

Static and dynamical magnetic and electronic properties of the kagome metal Sc 3 ⁢Mn 3 ⁢ Al 7⁢ Si 5 have been investigated by 27 Al nuclear magnetic resonance (NMR) measurements. Two distinct 27 Al -NMR signals with two different values of quadrupolar frequencies of 𝜈 Q = 1.55(2) and 1.07(2) MHz are observed, which are assigned to Al(1) and Al(2), respectively. From the detailed NMR spectrum measurements under three different magnetic field directions and the density functional theory calculations, the principal axes of the electric field gradient for each Al site have been determined. The temperature dependence of Knight shift (𝐾) shows a similar temperature dependence of the DC magnetic susceptibility 𝜒 except for the low-temperature region below ∼50 K where 𝐾 is almost constant while 𝜒 keeps increasing, which suggests that the increase in 𝜒 at low temperatures is not intrinsic. 27 Al spin-lattice relaxation rate divided by temperature (1/𝑇 1 ⁢𝑇) is found to be constant, confirming the metallic state of Sc 3 ⁢Mn 3 ⁢ Al 7⁢ Si 5 from a microscopic point of view. Based on a Korringa ratio analysis using the 𝑇 1 and 𝐾 data, ferromagnetic fluctuations are found to dominate in Sc 3 ⁢Mn 3 ⁢ Al 7⁢ Si 5 . In conclusion, these fluctuations are suggested to be very slow with frequencies on the order of kilohertz or lower.

Ding, Qing-Ping [Ames Laboratory (AMES), Ames, IA ↗

Microwave Vortex Motion Characterization of Nb$_{3}$ Sn Coatings for Applications in High Magnetic Fields

In this work, microwave measurements carried out in dielectric-loaded resonators exposed to high magnetic fields are exploited to yield the surface impedance of Nb$_3$ Sn superconducting coatings deposited via two different techniques: vapor tin diffusion, and DC magnetron sputtering. The obtained data lead to qualitative interpretations on both the Nb$_3$ Sn superconducting properties, and vortex-dynamics and pinning, of each coating separately, as well as simple distinctive features when comparing those. When examining the respective surface impedances at varying field, it is expected that the studied films perform at substantially diverse magnitudes of flux-flow resistivity, but also in well-differentiated pinning regimes, yet the obtained surface resistances of both samples are comparable, thus demonstrating that there is room for film optimization at the expense of certain compromise between the parameters involved.

Nb3Sn↗

The decay of HIV under anti-retroviral therapy is biphasic even in humanized mice with just T cells

HIV-1 plasma viral load decays in a biphasic manner during antiretroviral therapy (ART). It was hypothesized that this is due to infection of different cell types, namely CD4+ T cells and macrophages. We studied this possibility directly by modeling the decay of HIV-1 in humanized mice. We utilized previously published data from humanized T-cell only mice (TOM) and myeloid-only mice (MOM) infected with HIV-1 and treated with a potent ART regimen. Viral load decay dynamics were modeled using either a single or a biexponential decay fitted using nonlinear mixed effects techniques. Fits were compared using the corrected Bayesian information criterion (BICc). In TOM, the biphasic model was significantly better than a single-phase decay model (ΔBICc ≈ 16) despite additional parameters. In MOM, the biphasic decay was statistically better, but there was substantial uncertainty because the virus goes below detection very fast. The first-phase half-life was consistent between groups (1.2 days in MOM and 1.3 days in TOM) and similar to the half-life estimated in human infection. The second-phase decay in these mice was minimal likely due to low initial viral loads. Additional analyses with mice containing both CD4+ T cells and macrophages or X4-tropic virus-infected MOM mice confirmed the biphasic pattern, demonstrating the robustness of this result. The biphasic decline in HIV-1 occurs, even with only CD4+ T cells, refuting the hypothesis that distinct cell populations (CD4+ T cells and macrophages) drive each decay phase. These findings support an alternative model in which the observed dynamics arise from intrinsic properties of the viral infection lifecycle rather than from cellular compartmentalization.

59 BASIC BIOLOGICAL SCIENCES↗

Bacterial community dynamics as a result of growth-yield trade-off and multispecies metabolic interactions toward understanding the gut biofilm niche

Abstract Bacterial communities are ubiquitous, found in natural ecosystems, such as soil, and within living organisms, like the human microbiome. The dynamics of these communities in diverse environments depend on factors such as spatial features of the microbial niche, biochemical kinetics, and interactions among bacteria. Moreover, in many systems, bacterial communities are influenced by multiple physical mechanisms, such as mass transport and detachment forces. One example is gut mucosal communities, where dense, closely packed communities develop under the concurrent influence of nutrient transport from the lumen and fluid-mediated detachment of bacteria. In this study, we model a mucosal niche through a coupled agent-based and finite-volume modeling approach. This methodology enables us to model bacterial interactions affected by nutrient release from various sources while adjusting individual bacterial kinetics. We explored how the dispersion and abundance of bacteria are influenced by biochemical kinetics in different types of metabolic interactions, with a particular focus on the trade-off between growth rate and yield. Our findings demonstrate that in competitive scenarios, higher growth rates result in a larger share of the niche space. In contrast, growth yield plays a critical role in neutralism, commensalism, and mutualism interactions. When bacteria are introduced sequentially, they cause distinct spatiotemporal effects, such as deeper niche colonization in commensalism and mutualism scenarios driven by species intermixing effects, which are enhanced by high growth yields. Moreover, sub-ecosystem interactions dictate the dynamics of three-species communities, sometimes yielding unexpected outcomes. Competitive, fast-growing bacteria demonstrate robust colonization abilities, yet they face challenges in displacing established mutualistic systems. Bacteria that develop a cooperative relationship with existing species typically obtain niche residence, regardless of their growth rates, although higher growth yields significantly enhance their abundance. Our results underscore the importance of bacterial niche dynamics in shaping community properties and succession, highlighting a new approach to manipulating microbial systems.

Microbiology↗

Exotic Uses of Neutrons an X-rays as Probes for Chiral Magnets (Early Career Award) (Final Report)

This is the final report for Exotic Uses of Neutrons an X-rays as Probes for Chiral Magnets, an Early Career award to Prof. Dustin Gilbert, University of Tennessee, running 09/01/2020 - 08/31/2025. This project used neutron scattering as a unique tool to investigate magnetic chiral structures. Neutron scattering is a powerful technique in which the neutron wavepacket scatters from nuclear or magnetic structures, providing insight into the structure of a material and its magnetic features. In this work, we focused on chiral magnetic structures. Most magnetic materials are colinear ferro- or antiferromagnets, where the spin moments align parallel or anti-parallel with their neighbors. In some materials, the magnetic moments instead curl and can form closed loops. These structures, with the additional feature that the core and perimeter are oriented in opposite out-of-plane directions, exhibit a property called topology; these structures are known as skyrmions. Topology is a broadly used term, but here it refers to a magnetic configuration that cannot be created or destroyed through any continuous transformation. For these looped structures, the closed loop cannot be destroyed continuously, giving rise to unique properties such as collective dynamics and particle-like behavior. This also raises fundamental questions about how such structures form and evolve.

36 MATERIALS SCIENCE↗

Insights on the Influence of the Central-Cut Width of the Box Assembly with Removable Component on Its Dynamical Responses

This investigation focuses on the dynamical effects caused by varying the central-cut width within the Box Assembly with Removable Component (BARC) system. The central-cut widths included in this study are a 0.5″ cut, a 0.25″ cut, a thin 0.1″ cut, and a structure that did not have a cut at all. Finite element analysis was conducted to determine the mode shapes and natural frequencies of each of the BARC structures. Structural dynamics experiments were run to examine the effects of the central-cut width on the dynamical responses and nonlinear characteristics of the BARC system. Free vibration testing with an impact hammer was carried out to excite the system and extract the dominant frequencies and directions of the significant responses. A pseudorandom vibration test that allows for the qualitative determination of any nonlinear behavior within the system was performed. This type of behavior can include nonlinear softening, nonlinear hardening, and the most common, nonlinear damping due to the presence of several bolted-joint connections and the possible activation of geometric and inertia nonlinearities. To quantitatively investigate the impacts of the central-cut width on the dynamics of the system, swept sinusoidal testing was conducted. It is determined that almost all systems with central cuts demonstrate the presence of nonlinear softening, but at times, nonlinear hardening trends are seen, particularly in the 0.1″ cut and no-cut systems when testing harmonically. Each of the central-cut systems displays nonlinear damping, with the amount of damping generally increasing as the central cut decreases in size. The effect of the central cut of the BARC system on the mode-switching ability of the system is negligible; however, mode switching takes place when comparing the central-cut configurations to the no-cut one. These results show the significance of accurately measuring the central-cut width and how geometric uncertainty may change the dynamical responses and nonlinear properties of the system.

Padilla, Christopher (ORCID:000900033446732X)↗

Dynamic Modeling and Characterization of Nuclear-grade Graphite

Idaho National Labs serves as the spearhead for many innovative energy solutions to the world's energy crisis. One such solution is the INL's Microreactor which is designed to deploy to extreme/remote environments where other sources of power are either unavailable or unreliable. In order to best design these energy solutions for their operational environments, it is crucial to understand how the design, components, and materials will respond to the environmental conditions. One key material in these innovative designs is a nuclear-grade graphite known as PCEA. This study examines the behavior of PCEA graphite under dynamic loading, similar to that which may occur in extreme environments. The objective is to characterize the dynamic behavior and produce an accurate, reliable constitutive model suitable for use in simulation tools such as INL's MOOSE. Graphite specimens were tested using a Split Hopkinson Pressure Bar (SHPB) to administer the dynamic compressive load. The SHPB was charged at various pressures to produce a range of strain rates on the material in compression. Data was acquired via strain gauges on the SHPB setup, from which stress, strain, and time data were collected. Analysis revealed the stress-strain behavior of the material as well as insights into the material behavior's relationship to strain rate. Further work must continue to characterize the various other dynamic behaviors of the material which will combine to create a substantially trustworthy constitutive model for this grade of nuclear-grade graphite. Ultimately, this will allow for realistic simulation of the material in reactor designs, allowing for prediction of design weaknesses and leading to improved designs for increased resilience, security, and reliability.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Hydration structure and energetics of iron-exchanged montmorillonite

The interaction between iron released from corroded steel canisters and bentonite is a key process influencing the long-term performance of nuclear waste repositories. In particular, the migration of Fe²⁺ into montmorillonite (Mnt) interlayers may alter its hydration, swelling, and ion-transport properties. In the present study, molecular dynamics simulations were performed to investigate the hydration behavior, structural response, and transport properties of Fe-exchanged montmorillonite (Fe-Mnt) under varying hydration states. The simulations focus on short- to intermediate-time-scale Fe 2+ and Fe 3+ interlayer exchange and hydration effects, and do not consider long-term structural substitution, Fe-bearing clay phase stabilization, or secondary iron mineral precipitation. Systems containing Na + -, Fe 2+ -, and Fe 3+ -Mnt were examined using both periodic and edge-exposed configurations to evaluate interlayer structure, ion exchange, and free energy of Fe intercalation. The results show that Fe ions influence the interlayer spacing primarily at low water contents (<1 bilayer), where Fe-Mnt exhibits a d-spacing 1–2 Å larger than Na-Mnt due to stronger hydration. The calculated hydration energies follow the order Fe 2+ $<$Fe 3+ $<$Na + . Both water and ion diffusion coefficients decrease upon Fe ion intercalation, with Fe 2+ ions diffusing an order of magnitude more slowly than those of Na + . Free energy profiles further confirm that Fe 2+ and Fe 3+ ions are thermodynamically favored in the interlayer, with Fe 3+ being the most stable. In conclusion, these findings provide molecular-scale insights into the mechanisms of Fe–Na exchange and their implications for bentonite alteration in repository environments.

clay↗

Developing reliable machine learning interatomic potential for Fe–Cr–Ni austenitic alloys

Gaining atomistic understanding of mechanical behavior of heat-resistant structural materials such as Fe–Cr–Ni-based alloys requires an approach with an accuracy close to density functional theory (DFT) that considers the intrinsic properties of the bulk lattice and important defects such as stacking faults, grain boundaries, and surfaces. This work aims to develop reliable machine learning interatomic potential (MLIAP) at cross-scale for Fe–Cr–Ni ternary alloys with a focus on the face-centered-cubic (fcc) solid solution structure. Leveraging the advantages of moment tensor potentials, which typically necessitate a relatively small training dataset and enable rapid calculations using the large-scale atomic/molecular massively parallel simulator package, we ensure the stability and accuracy of the trained potentials. Important defects such as stacking faults, grain boundaries, and surfaces for wide-range compositions are investigated. Structural, thermal, elastic, and defect properties are determined from molecular dynamics simulations comprising several thousand atoms, generated via canonical Monte Carlo simulations guided by the trained potential. The trained potential allows efficient atomic simulations of structural, thermal, and mechanical properties of fcc Fe–Cr–Ni solid solution alloys as a function of composition and temperature. Therefore, the MLIAP approach represents a major advancement from DFT calculations that are limited to small simulation sizes and traditional molecular dynamics simulations using relatively low accuracy potentials. Furthermore, this work outlines a practical foundation for further investigating the structural evolution and mechanical behavior of austenitic stainless steel and nickel-based alloys in a wide array of applications in extreme environments.

Crystal structure↗

Microscale mechanical property variations of Al-substituted LLZO: insights from compression testing and molecular dynamics simulations

Ceramic solid electrolytes based on LLZO (Li 7 La 3 Zr 2 O 12 ) are promising candidates for all-solid-state batteries due to their high ionic conductivity and good apparent stability vs. lithium metal, however they are prone to mechanical failure. Lithium metal intrusions, alongside cell stack pressure, transition polycrystalline solid electrolyte grains into a compressed state that promotes crack propagation and fracture. Here this work examines the mechanical response of Al-substituted LLZO to compressive forces by measuring ultimate strength under pillar compression with a flat punch tip. Failure modes characterized by in situ scanning electron microscopy show diverse splitting patterns arising from internal porosity, grain boundaries, and slip planes. Large correlated variations in compressive strength (0.93–2.63 GPa) and Young's modulus (72.1–150.97 GPa) are observed across microscale regions of the solid electrolyte. Molecular dynamics simulations of LLZO with different porosities describe the variation of compressive strength and Young's modulus, and enable a microscale porosity model to be fit accounting for Young's modulus reduction across the solid electrolyte. Overall, the results indicate the importance of microscale mechanical testing of ceramic solid electrolytes to identify preferential sites for mechanical degradation and Li intrusion, and ensure the robust design of all-solid-state lithium metal batteries.

25 ENERGY STORAGE↗

Triaxiality and shape dynamics in 70 Ge

The electromagnetic properties of low-lying states in 70 Ge were investigated via multi-step Coulomb excitation of a 70 Ge beam impinging on a 208 Pb target at the ATLAS facility of the Argonne National Laboratory. A total of 27 transitional elements and six diagonal matrix elements coupling 11 low-lying states, were extracted from the measured cross sections. These were used to calculate reduced transition probabilities, spectroscopic quadrupole moments, and rotational invariant shape parameters, providing enhanced precision and expanding on previous studies. The experimental data were compared within several theoretical frameworks, including the generalized triaxial rotor model, configuration interaction shell-model calculations, and computations within the combined frameworks of relativistic density functional theory and the five-dimensional collective Hamiltonian. The results demonstrate a good agreement with the experimental data and, in conjunction with calculations using a two-state mixing model, support significant triaxiality and strong mixing between the 0$^{+}_{1}$ and 0$^{+}_{2}$ states. This results in the magnitudes of their respective quadrupole deformations [β rms (0$^{+}_{1}$) = 0.228 (3), β rms (0$^{+}_{2}$) = 0.273 (1)] being more similar than previously observed. Furthermore, the implications of these results for understanding the complex shape coexistence phenomena, the role of triaxiality, and shape evolution along the Ge isotopic chain are discussed.

59 ≤ A ≤ 89↗

Control of core–shell nanoparticles properties through plasma synthesis: a computational study

The improved properties of core–shell nanoparticles (CSNPs) over homogeneous nanoparticles (NPs) have expanded and diversified the applications of these nanomaterials. However, controlling the properties of CSNPs can be a challenging task. Low temperature plasmas have proven to be an effective method of producing NPs with uniform size and morphology, and high yield. That said, NP transport and growth dynamics are sensitive to LTP properties. We report on a computational investigation of the evolution of Ge–Si CSNP properties as a function of operating conditions through the modeling of a flowing, two-zone inductively coupled plasma (ICP) reactor. Ar/GeH 4 and Ar/SiH 4 gas mixtures were supplied to separate plasma zones at a pressure of 1 Torr to promote growth of Ge cores and Si shells. The negatively charged CSNPs are trapped electrostatically in the vicinity of the antennas where the plasma is generated and where the majority of particle growth occurs. Particles that grow to a critical size are then de-trapped by fluid drag due to neutral gas flow. A two-dimensional hybrid plasma model coupled with a three-dimensional kinetic NP transport model were utilized to resolve plasma chemistry and NP growth processes that take place on distinct timescales. The trends in CSNP properties and trapping mechanisms associated with flow rate, applied ICP power and inlet precursor fraction are discussed. While the spatial distribution of plasma produced radical species can have significant impact on the NP growth process, the NP transport dynamics are what ultimately dictates the growth environment that is unique to each particle and so determines their final dimension and composition. The key to optimizing reactor conditions involves controlling the spatial density of growth species and plasma profile as a means to tailor particle trapping dynamics suitable to produce CSNPs for a specific application.

36 MATERIALS SCIENCE↗