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Nonlinear Modeling of Macroscopic Plasma Dynamics Final Scientific Report May 1, 2006 – April 30, 2018

The project entitled, "Nonlinear Modeling of Macroscopic Plasma Dynamics," applied numerical computation to solve mathematical models of plasma behavior in laboratory systems. Plasma is the state of matter with sufficiently large internal energy density such that electrons dissociate from atoms to form gas of electrically charged particles. It occurs naturally in stars, planetary magnetospheres, and interstellar and intergalactic media. It is also used for industrial purposes and in lighting. Fusion energy science seeks to create and sustain plasma conditions where atomic nuclei fuse to create energy that can be captured for power production. Many laboratory experiments for this effort use magnetic field to contain plasma and to thermally insulate it from its surroundings. Possible plasma dynamics in magnetized systems include collective behavior over spatial scales that are comparable to the configuration size, and these dynamics often include evolution of the magnetic field that is used for confinement. Solving the mathematical models that describe these dynamics in specific experiments often requires computer simulations, as done in this project. This project analyzed plasma magnetic relaxation dynamics in the laboratory configurations known as the reversed-field pinch (RFP), the spheromak, and the spherical torus (ST). It also developed capabilities for modeling disruptive plasma dynamics in the tokamak, which has achieved the highest performance for magnetized plasma and is the design of the large international ITER experiment (https://www.iter.org) that is under construction and is expected to be the first to achieve self-heating conditions. Dynamic evolution to states of low energy, the aforementioned magnetic relaxation, is known to be important for generating the RFP and spheromak configurations. Nonlinear computational modeling with the Non-Ideal Magnetohydrodynamics with Rotation, Open Discussion code (NIMROD, https://nimrodteam.org) was applied to understand specific aspects of magnetic relaxation in RFPs, spheromaks, and STs. The RFP study considered how the nonlinear transfer of power among different fluctuation harmonics is altered due to the application of pulses of electric field, as done experimentally in the Madison Symmetric Torus RFP device at the University of Wisconsin-Madison. It also investigated the separation of electron and ion dynamics, known as two-fluid effects, including effects on the evolution of the plasma flow profile. The spheromak study considered the influence of these two-fluid effects in conditions relevant to the Sustained Spheromak Experiment (SSPX), formerly at Lawrence Livermore National Laboratory. Our study found that two-fluid effects enhance stability with respect to interchange in SSPX-relevant conditions, but having a complete model with two-fluid effects in separate electron and ion temperature equations is important. The study for STs focused on plasma startup in the Pegasus Toroidal Experiment at UW-Madison, which uses DC voltage applied through a small plasma gun. The simulations show how the resulting helical current stream relaxes through repetitive merging, forming current rings that accumulate into a tokamak-like configuration. Analytical theory was also developed to help explain behavior that was observed in the RFP and spheromak computations. Although the tokamak configuration has outperformed other magnetic confinement configurations, it has a tendency to undergo discharge-terminating dynamics that release energy onto plasma-facing surfaces and exert electromechanical forces on magnetic coils and structures. Our efforts have improved NIMROD's capabilities to model tokamak disruption by incorporating a resistive wall model that can be applied to axisymmetric, as well as asymmetric, distortions of the magnetic field configuration. Computations addressed whether mathematical conditions applied to plasma flow at the wall influence disruptive dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Detachment of semiflexible polymer chains from a substrate: A molecular dynamics investigation

Using Molecular Dynamics simulations, we study the force-induced detachment of a coarse-grained model polymer chain from an adhesive substrate. One of the chain ends is thereby pulled at constant speed off the attractive substrate and the resulting saw-tooth profile of the measured mean force 〈f〉 vs height D of the end-segment over the plane is analyzed for a broad variety of parameters. It is shown that the observed characteristic oscillations in the 〈f〉-D profile depend on the bending and not on the torsional stiffness of the detached chains. Allowing for the presence of hydrodynamic interactions (HI) in a setup with explicit solvent and dissipative particle dynamics-thermostat, rather than the case of Langevin thermostat, one finds that HI have little effect on the 〈f〉-D profile. Also the change of substrate affinity with respect to the solvent from solvophilic to solvophobic is found to play negligible role in the desorption process. In contrast, a changing ratio ε{sub s}{sup B}/ε{sub s}{sup A} of the binding energies of A- and B-segments in the detachment of an AB-copolymer from adhesive surface strongly changes the 〈f〉-D profile whereby the B-spikes vanish when ε{sub s}{sup B}/ε{sub s}{sup A}<0.15. Eventually, performing an atomistic simulation of (bio)-polymers, we demonstrate that the simulation results, derived from our coarse-grained model, comply favorably with those from the all-atom simulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Program Analysis Tool to Query Static and Dynamic Characteristics of HPC Applications

Emerging HPC platforms are becoming extraordinarily difficult to program as a result of complex, deep and heterogeneous memory hierarchies, heterogeneous cores, and the need to divide work and data among them. New programming models and libraries are being developed to aid in porting efforts of application developers, but substantial code restructuring is still necessary to fully make use of these new technologies. To do this effectively, these developers need information about their source code characteristics, including static and dynamic (e.g. performance) information to direct their optimisation efforts and make key decisions. On the other hand, system administrators need to understand how users are using the software stack and resources on their systems to understand what software they need to provide to improve the productivity of the users on a platform.In this paper we describe a tool that combines compiler and profiler information to query performance characteristics within an application or across multiple applications on a given platform. Static and dynamic data about applications are collected and stored together in an SQL database that can be queried by either a developer or a system administrator. We will demonstrate the capabilities of this tool via a real-world example from application-driven case studies that aims at understanding the use of scientific libraries on a routine from the molecular simulation application CP2K.

Welch, Aaron↗

Time constant of defect relaxation in ion-irradiated 3 C -SiC

Above room temperature, the buildup of radiation damage in SiC is a dynamic process governed by the mobility and interaction of ballistically generated point defects. Here in this work, we study the dynamics of radiation defects in 3C-SiC bombarded at 100 °C with 500 keV Ar ions, with the total ion dose split into a train of equal pulses. Damage–depth profiles are measured by ion channeling for a series of samples irradiated under identical conditions except for different durations of the passive part of the beam cycle. Results reveal an effective defect relaxation time constant of ~3 ms (for second order kinetics) and a dynamic annealing efficiency of ~40% for defects in both Si and C sublattices. Finally, this demonstrates a crucial role of dynamic annealing at elevated temperatures and provides evidence of the strong coupling of defect accumulation processes in the two sublattices of 3C-SiC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

( Hubble Space Telescope Hubble Space Telescope) proper motion (HSTPROMO) catalogs of galactic globular clusters. IV. Kinematic profiles and average masses of blue straggler stars

We make use of the Hubble Space Telescope proper-motion catalogs derived by Bellini et al. to produce the first radial velocity dispersion profiles σ(R) for blue straggler stars (BSSs) in Galactic globular clusters (GCs), as well as the first dynamical estimates for the average mass of the entire BSS population. We show that BSSs typically have lower velocity dispersions than stars with mass equal to the main-sequence turnoff mass, as one would expect for a more massive population of stars. Since GCs are expected to experience some degree of energy equipartition, we use the relation σ∝M{sup −η}, where η is related to the degree of energy equipartition, along with our velocity dispersion profiles to estimate BSS masses. We estimate η as a function of cluster relaxation from recent Monte Carlo cluster simulations by Bianchini et al. and then derive an average mass ratio M{sub BSS}/M{sub MSTO}=1.50±0.14 and an average mass M{sub BSS}=1.22±0.12 M {sub ⊙} from 598 BSSs across 19 GCs. The final error bars include any systematic errors that are random between different clusters, but not any potential biases inherent to our methodology. Our results are in good agreement with the average mass of M{sub BSS}=1.22±0.06 M {sub ⊙} for the 35 BSSs in Galactic GCs in the literature with properties that have allowed individual mass determination.

79 ASTRONOMY AND ASTROPHYSICS↗

Activity-based protein profiling of chitin catabolism

Microbial catabolism of chitin, a highly abundant component of polymeric organic matter worldwide, is a fundamental cog in the carbon and nitrogen cycles that govern CO2 emissions, nutrient dynamics in aquatic systems, and soil vitality. Despite this critical biogeochemical function, we have a poor understanding of the synergy between various microbial chitinases and key accessory enzymes involved in chitin catabolism. We designed and synthesized activity-based probes (ABPs) for profiling active chitinolytic enzymes by modifying the chitin derivatives N-acetyl glucosamine and chitotriose. The ABPs were used to determine the active complement of chitinolytic enzymes produced over time by the soil bacterium Cellvibrio japonicus treated with various C substrates. This approach allowed us to demonstrate the utility of these ABPs in determining the intricate synergy between chitinases and other glycoside hydrolases that microbes employ to catabolize chitin. The strategy can be used to gain molecular level insights that can be used to better understand microbial roles in soil C and N cycling in the face of a changing climate.

Zegeye, Elias↗

Revisiting Kelvin Helmholtz Instabilities and von Kármán Vortices in Canopy Turbulence

Studying turbulence in vegetation canopies is vital in the context of a number of micrometeorological and hydrological applications. While recent focus has shifted more towards exploring different kinds of canopy heterogeneities, there are still gaps in the existing knowledge on the multiple types of dynamics involved in the case of horizontally homogeneous canopies. For example, experimental studies have indicated that turbulence in the canopy sublayer (CSL) can be divided into three regimes. In the deep-zone, the flow-field is dominated by von Kármán vortex streets and interrupted by strong sweep events. The second zone near the canopy top is dominated by attached eddies and Kelvin-Helmholtz waves associated with the velocity inflection point in the mean longitudinal velocity profile. Above the canopy, the flow resembles classical boundary layer flow. In this study, these different kinds of dynamics are studied together by means of a large eddy simulation (LES). The main theme of this work is to address the question whether the parametrization of the canopy by a distributed drag force in numerical simulations instead of placing real solid obstacles is consistent with the three layer conceptual model. Unique techniques such as measures from information theory and coupled oscillator analysis are used to extract the coherent structures associated with the two motions. It can be said that a better understanding of the rich dynamics associated with the simplest case of canopy turbulence can lead to more efficient simulations and more importantly improve the interpretation of more complex scenarios.

canopy turbulence↗

MOND Calculations of Bulk Dispersions and Radial Dispersion Profiles of Milky Way and Andromeda Dwarf Spheroidal Galaxies

We present a new computational method for calculating the motion of stars in a dwarf spheroidal galaxy (dSph) that can use either Newtonian gravity or Modified Newtonian Dynamics (MOND). In our model, we explicitly calculate the motion of several thousand stars in a spherically symmetric gravitational potential, and we statistically obtain both the line-of-sight bulk velocity dispersion and dispersion profile. Our results for MOND calculated bulk dispersions for Local Group dSph’s agree well with previous calculations and observations. Our MOND calculated dispersion profiles are compared with the observations of Walker et al. for Milky Way dSph’s, and we present calculated dispersion profiles for a selection of Andromeda dSph’s.

79 ASTRONOMY AND ASTROPHYSICS↗

Reversed-Phase Chromatography with Multiple Fraction Concatenation Strategy for Proteome Profiling of Human MCF10A Cells

Two dimensional liquid chromatography (2D LC) is commonly used for shotgun proteomics to improve the analysis dynamic range. Reversed phase liquid chromatography (RPLC) has been routinely employed as the second dimensional separation prior to the mass spectrometric analysis. Construction of 2D separation with RP-RP arises a concern for the separation orthogonality. In this study, we applied a novel concatenation strategy to improve the orthogonality of 2D RP-RP formed by low pH (i.e., pH 3) and high pH (i.e., pH 10) RPLC. We confidently identified 3753 proteins (18570 unique peptides) and 5907 proteins (37633 unique peptides) from low pH RPLC-RP and high pH RPLC-RP, respectively, for a trypsin-digested human MCF10A cell sample. Compared with SCX-RP, the high pH-low pH RP-RP approach resulted in 1.8-fold and 1.6-fold in the number of peptide and protein identifications, respectively. In addition to the broader identifications, the High pH-low pH RP-RP approach has advantages including the improved protein sequence coverage, the simplified sample processing, and the reduced sample loss. These results demonstrated that the concatenation high pH-low pH RP-RP strategy is an attractive alternative to SCX for 2D LC shotgun proteomic analysis.

59 BASIC BIOLOGICAL SCIENCES↗

Dynamic measurement of the helium concentration of evolving tungsten nanostructures using Elastic Recoil Detection during plasma exposure

Helium (He) concentration depth profiles of evolving tungsten (W) nanostructures have been measured for the first time using in situ Elastic Recoil Detection (ERD) throughout plasma irradiation. In this work, exposures resulting in fuzzy and non-fuzzy surfaces were analyzed in order to illuminate the role of He during the development of these surface morphologies. ERD was performed on samples with surface temperatures from $T_s$ = 530–1100 K and irradiated by He flux densities of $Γ_{\text{He}}$ ~ 10 20 –10 22 m –2 s –1 . He concentration profiles in samples that developed either non-fuzzy or fuzzy surfaces are uniformly shaped with concentrations of 1.5–7 at.%, which is presumed to be too low for pressure driven growth models. Therefore, surface morphology changes are not perpetuated by continuous bubble bursting deformation. Also, a threshold in He flux density above 10 20 m –2 s –1 is suggested by using in situ ERD to monitor the depth profile evolution of the He-rich layer while changing the flux during exposure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Local step-flow dynamics in thin film growth with desorption

Desorption of deposited species plays a role in determining the evolution of surface morphology during crystal growth when the desorption time constant is short compared with the time to diffuse to a defect site, step edge, or kink. However, experiments to directly test the predictions of these effects are lacking. Novel techniques such as in situ coherent x-ray scattering can provide significant new information. Herein we present x-ray photon correlation spectroscopy (XPCS) measurements during diindenoperylene (DIP) vapor deposition on thermally oxidized silicon surfaces. DIP forms a nearly complete two-dimensional first layer over the range of temperatures studied (40–120 ⁢°C), followed by mounded growth during subsequent deposition. Local step flow within mounds was observed, and we find that there was a terrace-length-dependent behavior of the step edge dynamics. This led to unstable growth with rapid roughening (β>0.5) and deviation from a symmetric error-function-like height profile. At high temperatures, the grooves between the mounds tend to close up leading to nearly flat polycrystalline films. In conclusion, numerical analysis based on a (1+1)-dimensional model suggests that terrace-length dependent desorption of deposited ad-molecules is an essential cause of the step dynamics, and it influences the morphology evolution.

36 MATERIALS SCIENCE↗

SUBARU WEAK-LENSING STUDY OF A2163: BIMODAL MASS STRUCTURE

We present a weak-lensing analysis of the merging cluster A2163 using Subaru/Suprime-Cam and CFHT/Mega-Cam data and discuss the dynamics of this cluster merger, based on complementary weak-lensing, X-ray, and optical spectroscopic data sets. From two-dimensional multi-component weak-lensing analysis, we reveal that the cluster mass distribution is well described by three main components including the two-component main cluster A2163-A with mass ratio 1:8, and its cluster satellite A2163-B. The bimodal mass distribution in A2163-A is similar to the galaxy density distribution, but appears as spatially segregated from the brightest X-ray emitting gas region. We discuss the possible origins of this gas-dark-matter offset and suggest the gas core of the A2163-A subcluster has been stripped away by ram pressure from its dark matter component. The survival of this gas core from the tidal forces exerted by the main cluster lets us infer a subcluster accretion with a non-zero impact parameter. Dominated by the most massive component of A2163-A, the mass distribution of A2163 is well described by a universal Navarro-Frenk-White profile as shown by a one-dimensional tangential shear analysis, while the singular-isothermal sphere profile is strongly ruled out. Comparing this cluster mass profile with profiles derived assuming intracluster medium hydrostatic equilibrium (H.E.) in two opposite regions of the cluster atmosphere has allowed us to confirm the prediction of a departure from H.E. in the eastern cluster side, presumably due to shock heating. Yielding a cluster mass estimate of M{sub 500} = 11.18{sup +1.64}{sub -1.46} Multiplication-Sign 10{sup 14} h {sup -1} M{sub Sun }, our mass profile confirms the exceptionally high mass of A2163, consistent with previous analyses relying on the cluster dynamical analysis and Y{sub X} mass proxy.

79 ASTRONOMY AND ASTROPHYSICS↗

UV–Vis–NIR Reflectance Spectroscopy and Chemometrics for Monitoring Pu Directly on an Ion Exchange Column

Here, we present a fiber-optic UV–vis–NIR reflectance spectroscopy method for direct, noninvasive monitoring of Pu(IV) in a glass ion exchange column during dynamic loading and elution in a glovebox. A movable probe enables spatially resolved spectral acquisition along the column axis, capturing distinct features associated with Pu(IV) nitrate complexes during loading and free ions during elution. Principal component analysis was applied to extract the dominant spectral variance and resolve relative concentration profiles without requiring precise knowledge of optical penetration depth or species identity. This in situ approach reveals spatial gradients and speciation dynamics in real time, which provides actionable insight into Pu(IV) ion migration, resin saturation, and breakthrough behavior under evolving flow conditions. The method offers a practical, fiber-compatible strategy to monitor glass column–based separations for Pu and other lanthanides or actinides and to characterize metal–resin interactions in flow-through systems.

actinide↗

Quality control procedures for dynamic treatment delivery techniques involving couch motion

In this study, the authors introduce and demonstrate quality control procedures for evaluating the geometric and dosimetric fidelity of dynamic treatment delivery techniques involving treatment couch motion synchronous with gantry and multileaf collimator (MLC). Tests were designed to evaluate positional accuracy, velocity constancy and accuracy for dynamic couch motion under a realistic weight load. A test evaluating the geometric accuracy of the system in delivering treatments over complex dynamic trajectories was also devised. Custom XML scripts that control the Varian TrueBeam™ STx (Serial #3) axes in Developer Mode were written to implement the delivery sequences for the tests. Delivered dose patterns were captured with radiographic film or the electronic portal imaging device. The couch translational accuracy in dynamic treatment mode was 0.01 cm. Rotational accuracy was within 0.3°, with 0.04 cm displacement of the rotational axis. Dose intensity profiles capturing the velocity constancy and accuracy for translations and rotation exhibited standard deviation and maximum deviations below 3%. For complex delivery involving MLC and couch motions, the overall translational accuracy for reproducing programmed patterns was within 0.06 cm. The authors conclude that in Developer Mode, TrueBeam™ is capable of delivering dynamic treatment delivery techniques involving couch motion with good geometric and dosimetric fidelity.

60 APPLIED LIFE SCIENCES↗

Time-dependent 2-D modeling of edge plasma transport with high intermittency due to blobs

The results on time-dependent 2-D fluid modeling of edge plasmas with non-diffusive intermittent transport across the magnetic field (termed cross-field) based on the novel macro-blob approach are presented. The capability of this approach to simulate the long temporal evolution ({approx}0.1 s) of the background plasma and simultaneously the fast spatiotemporal dynamics of blobs ({approx}10{sup -4} s) is demonstrated. An analysis of a periodic sequence of many macro-blobs (PSMB) is given showing that the resulting plasma attains a dynamic equilibrium. Plasma properties in the dynamic equilibrium are discussed. In PSMB modeling, the effect of macro-blob generation frequency on edge plasma parameters is studied. Comparison between PSMB modeling and experimental profile data is given. The calculations are performed for the same plasma discharge using two different models for anomalous cross-field transport: time-average convection and PSMB. Parametric analysis of edge plasma variation with transport coefficients in these models is presented. The capability of the models to accurately simulate enhanced transport due to blobs is compared. Impurity dynamics in edge plasma with macro-blobs is also studied showing strong impact of macro-blob on profiles of impurity charge states caused by enhanced outward transport of high-charge states and simultaneous inward transport of low-charge states towards the core. Macro-blobs cause enhancement of sputtering rates, increase radiation and impurity concentration in plasma, and change erosion/deposition patterns.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Phenomenology of a light scalar: The dilaton

We make use of the language of nonlinear realizations to analyze electroweak symmetry breaking scenarios in which a light dilaton emerges from the breaking of a nearly conformal strong dynamics and compare the phenomenology of the dilaton to that of the well-motivated light composite Higgs scenario. We argue that - in addition to departures in the decay/production rates into massless gauge bosons mediated by the conformal anomaly - characterizing features of the light dilaton scenario are enhancements in off-shell events at high invariant mass involving two longitudinally polarized vector bosons and a dilaton, and tree-level flavor violating processes. Accommodating both electroweak precision measurements and flavor constraints appears especially challenging in the ambiguous scenario in which the Higgs and the dilaton fields strongly mix. We show that warped higgsless models of electroweak symmetry breaking are explicit and tractable realizations of this limiting case. The relation between the naive radion profile often adopted in the study of holographic realizations of the light dilaton scenario and the actual dynamical dilaton field is clarified in the Appendix.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Trigonometric continuous-variable gates and hybrid quantum simulations of the sine-Gordon model

Hybrid qubit-qumode quantum computing platforms provide a natural setting for simulating interacting bosonic quantum field theories. However, existing continuous-variable gate constructions rely predominantly on polynomial functions of canonical quadratures. In this work, we introduce a complementary universality paradigm based on trigonometric continuous-variable gates, which enable a Fourier-like representation of bosonic operators and are particularly well suited for periodic and non-perturbative interactions. We present an ancilla-based framework for implementing trigonometric gates with arguments given by arbitrary Hermitian functions of qumode quadratures. The protocol yields unitary gates deterministically, and non-unitary gates through probabilistic post-selection. As a concrete application, we develop a hybrid qubit-qumode quantum simulation of the lattice sine-Gordon model. Using these gates, we prepare ground states via quantum imaginary-time evolution, simulate real-time dynamics, compute time-dependent vertex two-point correlation functions, and extract quantum kink profiles under topological boundary conditions. Our results demonstrate that trigonometric continuous-variable gates provide a physically natural framework for simulating interacting field theories on near-term hybrid quantum hardware, while establishing a parallel route to universality beyond polynomial gate constructions. We expect that the trigonometric gates introduced here to find broader applications, including quantum simulations of condensed matter systems, quantum chemistry, and biological models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Multimodal sensor fusion for real-time standoff estimation in directed energy deposition

In Laser Powder-based Direct Energy Deposition (LP-DED) systems, achieving consistency, precision and quality of produced parts requires tight control over printing parameters. One of the critical parameters is the standoff distance. Maintaining an optimal standoff height is crucial for achieving correct laser power density and powder catchment efficiency, as both laser and powder streams are focused at this distance. Here, this study introduces a novel approach using multimodal sensor fusion to predict standoff height in real-time. The proposed system integrates two low-profile, cost-effective sensors: an RGB coaxial camera and a high frequency and high dynamic range microphone. By utilizing a simple fully connected neural network, trained on a limited dataset, data fusion of these sensors allowed for the real-time prediction of the standoff height. The results demonstrate high resolution and accuracy of the predictions across multiple geometries and a wide range of standoff heights. This approach offers a simple, and cost-effective solution for real-time standoff height monitoring and lays the groundwork for future integration into commercial LP-DED systems.

42 ENGINEERING↗