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At least 1,081 records · Page 60

Generalized master equation for particle transport in binary random media with renewal statistics

Particle transport in binary stochastic mixtures is classically modeled assuming Markovian or exponential mixing statistics but in many applications material memory invalidates the Markov assumption. For non-Markovian mixing characterized by alternating renewal processes, a transport-theoretic framework is presented that provides an exact description of transport in nonscattering random binary media with general non-exponential statistics. Our approach is to Markovianize the problem by augmenting the {material type, particle flux} state space with the age or distance from the last interface. A Chapman-Kolmogorov equation is formulated for the joint probability density of the material type, particle flux, and age, and subsequently reduced to a generalized Master equation (GME) in differential form. This constitutes the primary result of this work. A state-updating Monte Carlo algorithm consistent with the GME is developed and benchmarked against analytical solutions for multiple chord-length laws. For purely absorbing renewal statistical media, the GME reproduces analytical benchmarks for the equilibrium age distribution, interior mean/variance of material-conditioned fluxes, and boundary transmittance. Simulations further demonstrate that a Markov (exponential) approximation of non-exponential statistics can introduce large errors in transmittance and interior flux profiles. Lastly, the reintroduction of memory due to scattering is briefly addressed through heuristic considerations.

Fluctuations & noise↗

Collaborative Research: Explosive reconnection in relativistic magnetically-dominated plasmas (Final Report)

Magnetic fields can be the dominant component of astrophysical plasmas, so that the magnetic energy density might exceed even the rest-mass energy density of matter. In this extreme (and largely unexplored) regime the magnetic field controls the overall plasma evolution, dissipation, and acceleration of non-thermal particles. This plasma regime, applicable to a variety of astrophysical sources - magnetars, pulsars and pulsar wind nebulae (PWNe), jets of Active Galactic Nuclei (AGNs) and Gamma-Ray Bursters (GRBs) - is dramatically different from laboratory plasmas, the magnetospheres of planets, and the interplanetary plasma. Relativistic astrophysical sources then provide an unique opportunity to study the fundamental plasma physics of magnetically-dominated plasmas; a novel and fast-evolving field of theoretical research which, by investigating energy conversion and particle energization processes in plasmas, is of vital importance to the Fusion Energy Sciences DoE program. Data coming from astrophysical high-energy missions, especially the Crab Nebula flares recently observed by the Fermi and AGILE satellites, suggest that the acceleration of non-thermal particles to the highest energies occurs in magnetic reconnection events - a major change of paradigm in high-energy astrophysics. Most importantly, observations demand that particle acceleration should proceed extremely fast (with accelerating electric field of the order of the magnetic field) and on macroscopic scales (much larger, e.g., than the microscopic plasma skin depth). We are conducting studies of the microphysics of magnetically-dominated plasmas focussing in particular on the highly dynamic regime of explosive reconnection and associated particle acceleration in relativistic plasmas. We are studying the stability and explosive plasma dynamics, particle acceleration and radiation production in a number of idealized plasma configurations that approximate relevant astrophysical sources (like the magnetic ABC structures and interacting flux tubes, as well as generalizations of analytical models of X-point collapse to relativistic plasmas). The well-studied case of the Crab Nebula is taken as a prototypical example for the application of the model. We are combining analytical studies of explosive magnetic dynamics and dissipation in relativistic plasmas with particle-in-cell (PIC) simulations and fluid simulations. The theoretical model, fluid and particle-in-cell simulations are cross-checked for agreement and convergence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Optimize Electron Beam Energy toward In Situ Imaging of Thick Frozen Bio-Samples with Nanometer Resolution Using MeV-STEM

To optimize electron energy for in situ imaging of large biological samples up to 10 μm in thickness with nanoscale resolutions, we implemented an analytical model based on elastic and inelastic characteristic angles. This model has been benchmarked by Monte Carlo simulations and can be used to predict the transverse beam size broadening as a function of electron energy while the probe beam traverses through the sample. As a result, the optimal choice of the electron beam energy can be realized. In addition, the impact of the dose-limited resolution was analysed. While the sample thickness is less than 10 μm, there exists an optimal electron beam energy below 10 MeV regarding a specific sample thickness. However, for samples thicker than 10 μm, the optimal beam energy is 10 MeV or higher depending on the sample thickness, and the ultimate resolution could become worse with the increase in the sample thickness. Moreover, a MeV-STEM column based on a two-stage lens system can be applied to reduce the beam size from one micron at aperture to one nanometre at the sample with the energy tuning range from 3 to 10 MeV. In conjunction with the state-of-the-art ultralow emittance electron source that we recently implemented, the maximum size of an electron beam when it traverses through an up to 10 μm thick bio-sample can be kept less than 10 nm . This is a critical step toward the in situ imaging of large, thick biological samples with nanometer resolution.

36 MATERIALS SCIENCE↗

The Origin of Power-law Spectra in Relativistic Magnetic Reconnection

Abstract Magnetic reconnection is often invoked as a source of high-energy particles, and in relativistic astrophysical systems it is regarded as a prime candidate for powering fast and bright flares. We present a novel analytical model—supported and benchmarked with large-scale three-dimensional kinetic particle-in-cell simulations in electron–positron plasmas—that elucidates the physics governing the generation of power-law energy spectra in relativistic reconnection. Particles with Lorentz factorγ≳ 3σ(here,σis the magnetization) gain most of their energy in the inflow region, while meandering between the two sides of the reconnection layer. Their acceleration time is t acc ∼ γ η rec − 1 ω c − 1 ≃ 20 γ ω c − 1 , whereη rec ≃ 0.06 is the inflow speed in units of the speed of light andω c =eB 0 /mcis the gyrofrequency in the upstream magnetic field. They leave the region of active energization aftert esc , when they get captured by one of the outflowing flux ropes of reconnected plasma. We directly measuret esc in our simulations and find thatt esc ∼t acc forσ≳ few. This leads to a universal (i.e.,σ-independent) power-law spectrum dN free / d γ ∝ γ − 1 for the particles undergoing active acceleration, and dN / d γ ∝ γ − 2 for the overall particle population. Our results help to shed light on the ubiquitous presence of power-law particle and photon spectra in astrophysical nonthermal sources.

Astronomy & Astrophysics↗

CFD simulations of electric motor end ring cooling for improved thermal management

Proper thermal management of an electric motor for vehicle applications extends its operating range. One cooling approach is to impinge Automatic Transmission Fluid (ATF) onto the rotor end ring. Increased ATF coverage correlates to enhanced heat transfer. Computational Fluid Dynamics (CFD) analytical tools provide a mechanism to assess motor thermal management prior to hardware fabrication. The complexity of the fluid flow (e.g., jet atomization, interface tracking, wall impingement) and heat transfer makes these simulations challenging. Computational costs are high when solving these flows on high-speed rotating meshes. Typically, a Volume-of Fluid (VOF) technique (i.e., two-fluid system) is used to resolve ATF dynamics within this rotating framework. Suitable numerical resolution of the relevant physics for thin films under strong inertial forces at high rotor speeds is computationally expensive, further increasing the run times. In this work, a numerical study of rotor-ring cooling by ATF is presented using a patent automated Cartesian cut-cell based method coupled with Automatic Mesh Refinement (AMR). This approach automatically creates the Cartesian mesh on-the-fly and can effectively handle complex rotating geometries by adaptively refining the mesh based on local gradients in the flow field which results in better resolution of the air-ATF interface. A Single non-inertial Reference Frame (SRF) approach is used to account for the rotating geometry and to further improve the overall computational efficiency. Quasi-steady state conditions are targeted in the analysis of the results. Important physics such as ATF jet structure, velocity detail near the air-jet interface, ATF coverage/accumulation on the ring surface, and cooling capacity are presented for a low-resolution Reynolds averaged Navier-Stokes (RANS), high-resolution RANS, and high-resolution Large-Eddy Simulation (LES) models. Computations are scaled over hundreds of cores on a supercomputer to maximize turnaround time. Each numerical approach is shown to capture the general trajectory of the oil jet prior to surface impingement. The high-resolution LES simulation, however, is superior in capturing small scale details and heat transfer between the free jet and surrounding air.

42 ENGINEERING↗

Dynamics of rapidly spinning blob-filaments: Fluid theory with a parallel kinetic extension

Blob-filaments (or simply “blobs”) are coherent structures formed by turbulence and sustained by nonlinear processes in the edge and scrape-off layer (SOL) of tokamaks and other magnetically confined plasmas. The dynamics of these blob-filaments, in particular, their radial motion, can influence the scrape-off layer width and plasma interactions with both the divertor target and with the main chamber walls. Motivated by recent results from the XGC1 gyrokinetic simulation code reported on elsewhere [J. Cheng et al., Nucl. Fusion 63, 086015 (2023)], a theory of rapidly spinning blob-filaments has been developed for this work. The theory treats blob-filaments in the closed flux surface region or the region that is disconnected from sheaths in the SOL. It extends previous work by treating blob spin, arising from partially or fully adiabatic electrons, as the leading-order effect and retaining inertial (ion charge polarization) physics in next order. Spin helps to maintain blob coherency and affects the blob's propagation speed. Dipole charge polarization, treated perturbatively, gives rise to blob-filaments with relatively slow radial velocity, comparable to that observed in the simulations. The theory also treats the interaction of rapidly spinning blob-filaments with a zonal flow layer. It is shown analytically that the flow layer can act like a transport barrier for these structures. Finally, parallel electron kinetic effects are incorporated into the theory. Various asymptotic parameter regimes are discussed, and asymptotic expressions for the radial and poloidal motion of the blob-filaments are obtained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Free Energy and Flexibility Analysis of Autoinhibited Human BRAF

The RAF serine/threonine protein kinases function as direct effectors of RAS in the intracellular transmission of extracellular growth signals, and they are key targets for drug discovery, given the high incidence of oncogenic mutations in RAF and other components of this signaling pathway. In its inactive state, RAF is held in an autoinhibited conformation in the cytosol through a combination of intramolecular interactions and binding to a regulatory 14−3−3 protein dimer. Activation of RAF is initiated by its interaction with membrane-localized GTP-bound RAS, which induces conformational changes that release RAF from its autoinhibited state. However, the molecular mechanisms governing RAF activation remain incomplete, largely due to the challenges in experimentally capturing the intermediate conformational states in this process. To address this gap, we developed a comprehensive all-atom model of BRAF based on existing cryo-EM structures. Using this model, we performed extensive molecular dynamics simulations to evaluate the stability and free energy landscape of autoinhibited BRAF in solution. Our analysis reveals conformational flexibility within the autoinhibited complex, suggesting that this dynamic behavior may play a role in facilitating BRAF activation upon engagement with the membrane-bound RAS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Assessing the Effects of Temperature and Oxygen Vacancy on Band Gap Renormalization in LaCrO 3-δ : First-Principles and Experimental Corroboration [plus supplemental information]

Understanding the temperature dependence of functional properties in high-temperature gas sensors is vital for applications in combustion environments. Temperature effect on the electronic structure due to electron-phonon coupling is a key property of interest as this influences other responses of sensors. In this work, we assess the impact of temperature on band gap renormalization of pristine and oxygen-vacant LaCrO 3–δ perovskite employing Allen–Heine–Cardona theory with first-principles simulations and corroborate with experimental observation. Antiferromagnetic cubic LaCrO 3 shows a direct ground-state band gap of 2.62 eV that is reduced by over 1 eV due to the presence of oxygen vacancies, which can form endothermically. We find excellent agreement in temperature-dependent band gap shift in LaCrO 3 between theory and an in-house experiment, proving that the theory can adequately predict renormalization on the band gap in a magnetic system. Band gaps in cubic LaCrO 3–δ are found to monotonically narrow by 1.13 eV in pristine and by around 0.62 eV in oxygen-vacant structures as temperature increases from 0 to 1500 K. The predicted band gap variations are rationalized using an analytical model. Furthermore, the experimental zero-temperature band gaps are extracted from the model fits that can provide useful insights on the simulated band gaps.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

We present a reduced scaling and exact reformulation of state specific complete active space second-order perturbation (CASPT2) analytical gradients in terms of the MP2 and Fock derivatives using the supporting subspace method. This work follows naturally from the supporting subspace formulation of the CASPT2 energy in terms of the MP2 energy using dressed orbitals and Fock builds. For a given active space configuration, the terms corresponding to the MP2-gradient can be evaluated with O(N5) operations, while the rest of the calculations can be computed with O(N3) operations using Fock builds, Fock gradients, and linear algebra. When tensor-hyper-contraction is applied simultaneously, the computational cost can be further reduced to O(N4) for a fixed active space size. The new formulation enables efficient implementation of CASPT2 analytical gradients by leveraging the existing graphical processing unit (GPU)-based MP2 and Fock routines. We present benchmark results that demonstrate the accuracy and performance of the new method. Example applications of the new method in ab initio molecular dynamics simulation and constrained geometry optimization are given.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Assess and Benchmark Magneto-Inertial Fusion (MIF) Scaling. Final Technical Report for the SNL/Rochester ALPHA Follow-on Project

This project was a follow-on to the Sandia National Laboratories (SNL) and the Laboratory for Laser Energetics (LLE) ARPA-E ALPHA project entitled “Demonstrating Fuel Magnetization and Laser Heating Tools for Low-Cost Fusion Energy”. The primary purpose of this follow-on project was to obtain additional data at the OMEGA facility to help better understand how MagLIF, a platform that has already demonstrated the scientific viability of magneto-inertial fusion, scales across a factor of 1000 in driver energy. A secondary aspect of this project was to extend simulations and analysis at SNL to cover a wider magneto-inertial fusion (MIF) parameter space and test scaling of those models across this wide range of input energies and conditions of the target. This work was successful in improving understanding of how key physics elements of MIF scales and improves confidence in setting requirements for fusion gain with larger drivers. The OMEGA experiments at the smaller scale verified the hypothesis that preheating the fuel plays a significant role in introducing wall contaminants that mix into the fuel and significantly degrade fusion performance. This contamination not only impacts target performance but the optimal input conditions for the target. However, analysis at the Z-scale showed that target performance at high preheat levels is limited by the Nernst effect, which advects magnetic flux from the hot spot, reducing magnetic insulation and consequently reduces the temperature of the fuel. The combination of MagLIF experiments at the disparate scales of OMEGA and Z along with a multiscale 3D simulation analysis has led to new insight into the physical mechanisms responsible for limiting target performance and provides important benchmarks to assess target scaling more generally for MIF schemes. Finally, in addition to the MagLIF related work, a semi-analytic model of liner driven Field Reversed Configuration (FRC) was developed that predicts the fusion gain for such systems. This model was also validated with 2D radiation magneto-hydrodynamic simulations and predicts that fusion gains of near unity could be driven by the Z machine.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Comprehensive parametric study of CO 2 sequestration in deep saline aquifers

Carbon dioxide injection in deep saline aquifers is a key method for permanently sequestering anthropogenic CO 2 . Here this study employs a reactive transport model to explore mineral precipitation/dissolution and its impact on reservoir properties in deep saline aquifers. We also assess capillary pressure and relative permeability hysteresis on various CO 2 trapping mechanisms. Results from this study reveal the significant influence of initial brine composition on mineral precipitation/dissolution. The dissolution and precipitation of minerals have different effects around the wellbores compared to the overall reservoir. Additionally, salt concentration (Ca ++ and Mg ++ ) and quartz surface area affect CO 2 mineralization, while Na + impacts halite precipitation, altering flow properties. The effect of capillary pressure is significant, as including the capillary pressure in the simulation case resulted in significantly improved CO 2 trapping, achieving almost total dissolution of the injected CO 2 in around 300 years. This study offers novel insights into the interactions of reservoir minerals, brine properties, and the injected CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Kinetic simulations of collision-less plasmas in open magnetic geometries

Laboratory plasmas in open magnetic geometries can be found in many different applications such as (a) scrape-of-layer (SOL) and divertor regions in toroidal confinement fusion devices, (b) linear divertor simulators, (c) plasma-based thrusters and (d) magnetic mirrors etc. A common feature of these plasma systems is the need to resolve, in addition to velocity space, at least one physical dimension (e.g. along flux lines) to capture the relevant physics. In general, this requires a kinetic treatment. Fully kinetic particle-in-cell (PIC) simulations can be applied but at the expense of large computational effort. A common way to resolve this is to use a hybrid approach: kinetic ions and fluid electrons. In the present work, the development of a hybrid PIC computational tool suitable for open magnetic geometries is described which includes (a) the effect of non-uniform magnetic fields, (b) finite fully-absorbing boundaries for the particles and (c) volumetric particle sources. Analytical expressions for the momentum transport in the paraxial limit are presented with their underlying assumptions and are used to validate the results from the PIC simulations. A general method is described to construct discrete particle distribution functions in a state of mirror-equilibrium. This method is used to obtain the initial state for the PIC simulation. Collisionless simulations in a mirror geometry are performed. The results show that the effect of magnetic compression is correctly described and momentum is conserved. The self-consistent electric field is calculated and is shown to modify the ion velocity distribution function in a manner consistent with analytic theory. Based on this analysis, the ion distribution function is understood in terms of a loss-cone distribution and an isotropic Maxwell-Boltzmann distribution driven by a volumetric plasma source. Finally, the inclusion of a Monte Carlo based Fokker-Planck collision operator is discussed in the context of future work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Filament geometry control in extrusion-based additive manufacturing of concrete: The good, the bad and the ugly

Control of filament geometry in extrusion based additive manufacturing is essential to guarantee the desired quality of the printing process and the final product. Depending on the selected process parameters, material strategy and geometrical features, the printing process can however be susceptible to filament tearing or filament buckling. In this work, 2D and 3D CFD simulations have been used to map the influence of all these parameters in the infinite brick regime of 3D concrete printing processes. Analytical derivations of a tearing factor and buckling factor are presented. The use of these analytical tools is then illustrated, by studying variations in the printing process, such as changes in velocities, nozzle height, or material properties. Finally, the risk of both filament tearing and buckling of a single filament when printing sharp turns is discussed.

36 MATERIALS SCIENCE↗

An Enhanced Vertical Ground Heat Exchanger Model for Whole-Building Energy Simulation

This paper presents an enhanced vertical ground heat exchanger (GHE) model for whole-building energy simulation (WBES). WBES programs generally have computational constraints that affect the development and implementation of component simulation sub-models. WBES programs require models that execute quickly and efficiently due to how the programs are utilized by design engineers. WBES programs also require models to be formulated so their performance can be determined from boundary conditions set by upstream components and environmental conditions. The GHE model developed during this work utilizes an existing response factor model and extends its capabilities to accurately and robustly simulate at timesteps that are shorter than the GHE transit time. This was accomplished by developing a simplified dynamic borehole model and then exercising that model to generate exiting fluid temperature response factors. This approach blends numerical and analytical modeling methods. The existing response factor models are then extended to incorporate the exiting fluid temperature response factor to provide a better estimate of the GHE exiting fluid temperature at short simulation timesteps.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

First graded metal pushered single shell capsule implosions on the National Ignition Facility

Graded metal pushered single shell (PSS) capsules are predicted to be a viable alternative to low-Z capsule indirect drive inertial confinement fusion (ICF) implosions for achieving high fusion yields [MacLaren et al., Phys. Plasmas 28, 122710 (2021)]. The first experiments with Be/Cr-graded metal PSS capsules indicate that the implementation of the principle design feature, the graded density inner metal layer, has succeeded in producing a stable implosion with performance in agreement with predictions. With 50% Cr concentration in the pusher, PSS capsules have greater than ~2× higher shell densities during stagnation for enhanced core confinement and radiation trapping at ~35% lower shell implosion velocities than low-Z capsules. High-energy >30 keV inflight shell radiography recorded 215 km/s implosion velocities and show that implosion Legendre mode P 2 asymmetry can be tuned via inner-to-outer beam wavelength separation, similar to other implosions. Shell radiographs and neutron core images show similar P 2 asymmetry, suggesting no symmetry swings between peak implosion velocity and stagnation times. Despite the modest implosion velocities, gas-filled deuterium–tritium capsule implosions generate 10 15 neutron yields at relatively modest core ion temperatures of 2.75 keV, indicating that in spite of the high-density inner layer, the implosions have been stabilized by the design density gradient. When compared with hydrodynamic simulations, the measured yield-over-simulated is 35% due to fuel–pusher mix and other perturbations such as the capsule fill tube. Finally, simple analytical scalings of hot spot pressure and neutron yield show that PSS implosions reach similar performance at lower implosion velocities and higher shell densities to low-Z ICF capsules.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Amino Acid Residues Controlling Domain Interaction and Interdomain Electron Transfer in Cellobiose Dehydrogenase

The function of cellobiose dehydrogenase (CDH) in biosensors, biofuel cells, and as a physiological redox partner of lytic polysaccharide monooxygenase (LPMO) is based on its role as an electron donor. Before donating electrons to LPMO or electrodes, an interdomain electron transfer from the catalytic FAD-containing dehydrogenase domain to the electron shuttling cytochrome domain of CDH is required. This study investigates the role of two crucial amino acids located at the dehydrogenase domain on domain interaction and interdomain electron transfer by structure-based engineering. The electron transfer kinetics of wild-type Myriococcum thermophilum CDH and its variants M309A, R698S, and M309A/R698S were analyzed by stopped-flow spectrophotometry and structural effects were studied by small-angle X-ray scattering. The data show that R698 is essential to pull the cytochrome domain close to the dehydrogenase domain and orient the heme propionate group towards the FAD, while M309 is an integral part of the electron transfer pathway – its mutation reducing the interdomain electron transfer 10-fold. Structural models and molecular dynamics simulations pinpoint the action of these two residues on the domain interaction and interdomain electron transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mechanistic Insights into the Conversion of Biorenewable Levoglucosanol to Dideoxysugars

Here, a molecular understanding of the conversion of biorenewable threo- and erythro-levoglucosanol (LGOL) to 3,4-dideoxysugars in aqueous medium is provided based on first-principles simulations. The synthetic importance of this transformation is that these intermediates can be quantitatively hydrogenated to (S,S)/(S,R) hexane-1,2,5,6-tetrol (tetrol), whose stereochemistry depends on which dideoxy sugar intermediates are formed during LGOL conversion. The thermodynamic and kinetic feasibility of the acetal (R 2 C(OR) 2 ) hydrolysis in LGOL is investigated via computing the free energy profile. In aqueous medium, the rate-determining step of LGOL hydrolysis is the protonation of the anhydro-bridge oxygen atom of LGOL concurrent with ring opening, yielding the cyclic forms of 3,4-dideoxymannose (DDM) and 3,4-dideoxyglucose (DDG) from threo- and erythro-LGOL, respectively. The measured activation energies of LGOL hydrolysis are 20.5 and 23.6 kcal/mol for DDM and DDG formation, respectively. These values are in agreement with the computed protonation free energies of 17.1 and 18.2 kcal/mol, respectively. Based on the simulations, a Bronsted base-catalyzed isomerization from DDG or DDM to 3,4-dideoxy fructose (DDF) is preferred with lower apparent activation free energy barriers compared to the acid-catalyzed isomerization. In summary, this study provides mechanistic information about the conversion of the biomass-derived anhydro-sugar LGOL to 3,4-dideoxy sugars, which are precursors to renewable high-value chemicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗