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At least 19 records

Connectivity‐based parcellation of normal and anatomically distorted human cerebral cortex

Abstract For over a century, neuroscientists have been working toward parcellating the human cortex into distinct neurobiological regions. Modern technologies offer many parcellation methods for healthy cortices acquired through magnetic resonance imaging. However, these methods are suboptimal for personalized neurosurgical application given that pathology and resection distort the cerebrum. We sought to overcome this problem by developing a novel connectivity‐based parcellation approach that can be applied at the single‐subject level. Utilizing normative diffusion data, we first developed a machine‐learning (ML) classifier to learn the typical structural connectivity patterns of healthy subjects. Specifically, the Glasser HCP atlas was utilized as a prior to calculate the streamline connectivity between each voxel and each parcel of the atlas. Using the resultant feature vector, we determined the parcel identity of each voxel in neurosurgical patients ( n = 40) and thereby iteratively adjusted the prior. This approach enabled us to create patient‐specific maps independent of brain shape and pathological distortion. The supervised ML classifier re‐parcellated an average of 2.65% of cortical voxels across a healthy dataset ( n = 178) and an average of 5.5% in neurosurgical patients. Our patient dataset consisted of subjects with supratentorial infiltrating gliomas operated on by the senior author who then assessed the validity and practical utility of the re‐parcellated diffusion data. We demonstrate a rapid and effective ML parcellation approach to parcellation of the human cortex during anatomical distortion. Our approach overcomes limitations of indiscriminately applying atlas‐based registration from healthy subjects by employing a voxel‐wise connectivity approach based on individual data.

59 BASIC BIOLOGICAL SCIENCES↗

Operational Parameter Database for Molten Salt Thermal Energy Storage Tank Modeling

The second generation of concentrated solar power (CSP) plants is characterized by the use of a central receiver (either cavity or external), two molten nitrate salt tanks (60 wt.% NaNO 3 and 40 wt.% KNO 3 ), and a steam Rankine power-generation cycle connected through a primary heat exchanger. Molten salt thermal energy storage (TES) tanks have been widely deployed in commercial CSP plants worldwide and have been essential for increasing plant dispatchability and capacity factor, while also reducing the levelized cost of electricity (LCOE). These systems enable energy storage at the gigawatt-hour scale, typically providing 6 to 17 hours of storage duration. Despite being a commercial technology, the multiple failures observed after only a few months or years of operation in plants around the world demonstrate the technology's relative infancy and highlight the need for further research to improve its reliability. The National Laboratory of the Rockies (NLR), in collaboration with industry partners and academic and research institutions, has been leading multiple projects funded by the U.S. Department of Energy (DOE). These projects focus on addressing molten salt tank failures by improving tank design and welding fabrication practices, evaluating new alloys and weld fillers, and providing guidelines for tank commissioning and safe operation. In particular, this report presents modeling results on the effect of key tank operation parameters during 60 minutes of operation, including the mass flow rate and temperature of the salt inflow, tank salt inventory temperature, and inventory level for a representative molten salt tank design. These results form a database of tank operation behaviors that captures the effects of each specific parameter during charging, charging/discharging, and discharging processes.

14 SOLAR ENERGY↗

Numerical Investigation of Wall-Cooling Effect on Aero-Optical Distortions for Hypersonic Boundary Layer

Compressible wall-modeled large-eddy simulations of Mach 8 turbulent boundary-layer flows over a flat plate were carried out for the conditions of the hypersonic wind tunnel at Sandia National Laboratories. The simulations provide new insight into the effect of wall cooling on the aero-optical path distortions for hypersonic turbulent boundary-layer flows. Four different wall-to-recovery temperature ratios, 0.3, 0.48, 0.71, and 0.89, are considered. Despite the much lower grid resolution, the mean velocity, temperature, and resolved Reynolds stress profiles from the simulation for a temperature ratio of 0.48 are in good agreement with those from a reference direct numerical simulation. The normalized root-mean-square optical path difference obtained from the present simulations is compared with that from reference direct numerical simulations, Sandia experiments, as well as predictions obtained with a semi-analytical model by Notre Dame University. Here the present analysis focuses on the effect of wall cooling on the wall-normal density correlations, on key underlying assumptions of the aforementioned model such as the strong Reynolds analogy, and on the elevation angle effect on the optical path difference. Wall cooling is found to increase the velocity fluctuations and decrease the density fluctuations, resulting in an overall reduction of the normalized optical path distortion. Compared to the simulations, the basic strong Reynolds analogy overpredicts the temperature fluctuations for cooled walls. Also different from the strong Reynolds analogy, the velocity and temperature fluctuations are not perfectly anticorrelated. Finally, as the wall temperature is raised, the density correlation length, away from the wall but inside the boundary layer, increases significantly for beam paths tilted in the downstream direction.

42 ENGINEERING↗

Shapes of rotating normal fluid He-3 versus superfluid He-4 droplets in molecular beams

Previous single-pulse extreme ultraviolet and X-ray coherent diffraction studies revealed that superfluid 4He droplets obtained in free jet expansion acquire sizable angular momentum, resulting in significant centrifugal distortion. Similar experiments with normal fluid 3He droplets may help elucidating the origin of the of the large degree of rotational excitation and highlight similarities and differences of dynamics in normal and superfluid droplets. Here, we present the first comparison of the shapes of isolated 3He and 4He droplets following expansion of the corresponding fluids in vacuum at temperatures as low as ~ 2 K. Large 3He and 4He droplets with average radii of ~160 nm and ~350 nm, respectively, were produced. We find that the majority of the 3He droplets in the beam correspond to rotating oblate spheroids with reduced average angular momentum ($\Lambda$) and reduced angular velocities ($\Omega$) similar to that of 4He droplets. Given the different physical nature of 3He and 4He, this similarity in $\Lambda$ and $\Omega$ may be surprising and suggest that similar mechanisms induce rotation regardless of the isotope. We hypothesized that the observed distribution of droplet sizes and angular momenta stem from processes in the dense region close to the nozzle. In this region, the significant velocity spread and collisions between the droplets induce excessive rotation followed by droplet fission. The process may repeat itself several times before the droplets enter the collision-fee high vacuum region further downstream.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Surrogate-driven design optimization with uncertainty constraints in Monte Carlo simulations

In multi-objective design tasks, the computational cost increases rapidly when high-fidelity simulations are used to evaluate objective functions. Surrogate models help mitigate this cost by approximating the simulation output, simplifying the design process. However, under high uncertainty, surrogate models trained on noisy data can produce inaccurate predictions, as their performance depends heavily on the quality of training data. This study investigates the impact of data uncertainty on two multi-objective design problems modelled using Monte Carlo transport simulations: a neutron moderator and an ion-to-neutron converter. For each, a grid search was performed using five different tally uncertainty levels to generate training data for neural network surrogate models. These models were then optimized using NSGA-III. The recovered Pareto-fronts were analyzed across uncertainty levels: in the moderator problem, normalized hypervolume dropped from 0.886 at 1.0% uncertainty to 0.748 at 10% uncertainty, while in the converter problem it remained near 0.50 for all cases. Average simulation times were also compared to evaluate the trade-off between accuracy and computational cost. Results show that the influence of simulation uncertainty is strongly problem-dependent. In the neutron moderator case, higher uncertainties led to exaggerated objective sensitivities and distorted Pareto-fronts, reducing normalized hypervolume. In contrast, the ion-to-neutron converter task was less affected—low-fidelity simulations produced results similar to those from high-fidelity data. These findings suggest that a fixed-fidelity approach is not optimal. Surrogate models can recover the Pareto-front under noisy conditions, and multi-fidelity studies help identify suitable uncertainty levels for each problem to balance efficiency and accuracy.

07 ISOTOPE AND RADIATION SOURCES↗

Nematic superconductivity in LiFeAs

The role of nematic order for the mechanism of high-temperature superconductivity is highly debated. In most iron-based superconductors (IBSs) the tetragonal symmetry is broken already in the normal state, resulting in orthorhombic lattice distortions, static stripe magnetic order, or both. Superconductivity then emerges, at least at weak doping, already from the state with broken C 4 rotational symmetry. One of the few stoichiometric IBSs, lithium iron arsenide superconducts below 18 K and does not display either structural or magnetic transition in the normal state. Here we demonstrate, using angle-resolved photoemission spectroscopy, that even the superconducting state in LiFeAs is also a nematic one. We observe spontaneous breaking of the rotational symmetry in the gap amplitude on all Fermi surfaces, as well as unidirectional distortion of the Fermi pockets. Remarkably, these deformations are hardly visible above superconducting T c . Our results demonstrate the realization of the phenomenon of superconductivity-induced nematicity in IBSs, emphasizing the intimate relation between them. Furthermore, we suggest a theoretical explanation based on the emergence of a secondary instability inside the superconducting state, which leads to the nematic order and s–d mixing in the gap function.

36 MATERIALS SCIENCE↗

Impedance Response Influenced by Variability in the Random Distribution of Physical Properties of Coated Materials in Two-Dimensional Space

Heterogeneous physical characteristics of a system featuring a single-layer film on a metallic surface have been explored via its impedance response. The Nyquist plot showed a distorted semicircle, indicative of the system's unique distribution characteristics. Utilizing a copula-based probability method, a two-dimensional deterministic impedance model was successfully integrated, accounting for spatial physical properties such as permittivity and electrical conductivity. This strategy enabled in-depth exploration and mechanistic quantification of a broad spectrum of properties. A quantitative understanding of impedance signal alterations, characterized by normally or log-normally correlated variables, was achieved through the variation in aspect ratio and characteristic frequency of the impedance spectra. Log-normally distributed electrical properties provided a superior representation of the distorted impedance spectra. As coefficient of variation (CV) values fluctuated, the aspect ratio and characteristic frequency showed heightened sensitivity to log-normal permittivity compared to log-normal electrical conductivity. Notably, a marked positive linear correlation between electrical properties resulted in an impedance response that approximated perfect semicircular spectra. The variability in the electrical properties' distribution was demonstrated by considering the correlation coefficient between electrical conductivity and the z-direction position. Furthermore, the highest aspect ratio of the impedance spectra was observed when the electrical conductivity was randomly distributed across the z-direction space.

36 MATERIALS SCIENCE↗

Capturing Deuteration Effects in a Molecular Mechanics Force Field: Deuterated THF and the THF–Water Miscibility Gap

Deuteration is a common chemical modification used in conjunction with experiments such as neutron scattering, NMR, and Fourier-transform infrared for the study of molecular systems. Under the Born–Oppenheimer (BO) approximation, while the underlying potential energy surface remains unchanged by isotopic substitutions, isotopic substitution still alters intramolecular vibrations, which in turn may alter intermolecular interactions. Molecular mechanics (MM) force fields used in classical molecular dynamics simulations are assumed to represent local approximations of the BO potential energy surfaces, and hence, MD simulations using simple isotopic mass substitutions should capture BO-compatible isotope effects. However, standard MM force-field parameterizations do not directly fit to the local harmonic quantum mechanical (QM) Hessian that describes the BO surface, but rather to QM normal-modes and/or mass-dependent internal-coordinate derived distortion energies. In this study, using tetrahydrofuran (THF)–water mixtures as our model system, we show that not only does a simple mass-substitution approach fail to capture an experimentally characterized deuteration effect (the loss of the closed-loop miscibility gap associated with the complete deuteration of THF) but also it is necessary to generate new MM force-field parameters that correctly describe isotopic dependent vibrations to capture the experimental deuteration effect. We show that the origin of this failure is a result of using mass-dependent features to fit the THF MM force field, which unintentionally biases the bonded terms of the force field to represent only the isotopologue used during the original force-field parameterization. In addition, we make use of our isotopologue-corrected force field for D 8 THF to examine the molecular origins of the isotope-dependent loss of the THF–water miscibility gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Molecular structure determination: Equilibrium structure of pyrimidine (m-C 4 H 4 N 2 ) from rotational spectroscopy (reSE) and high-level ab initio calculation (re) agree within the uncertainty of experimental measurement

The pure rotational spectrum of pyrimidine (m-C 4 H 4 N 2 ), the meta-substituted dinitrogen analog of benzene, has been studied in the millimeter-wave region from 235 GHz to 360 GHz. The rotational spectrum of the ground vibrational state has been assigned and fit to yield accurate rotational and distortion constants. Over 1700 distinct transitions were identified for the normal isotopologue in its ground vibrational state and least-squares fit to a partial sextic S-reduced Hamiltonian. Transitions for all four singly substituted 13 C and 15 N isotopologues were observed at natural abundance and were likewise fit. Deuterium-enriched samples of pyrimidine were synthesized, giving access to all eleven possible deuterium-substituted isotopologues, ten of which were previously unreported. Experimental values of rotational constants and computed values of vibration–rotation interaction constants and electron-mass corrections were used to determine semi-experimental equilibrium structures (r e SE ) of pyrimidine. The r e SE structure obtained using coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)] corrections shows exceptional agreement with the re structure computed at the CCSD(T)/cc-pCV5Z level (≤0.0002 Å in bond distance and ≤0.03° in bond angle). Of the various computational methods examined, CCSD(T)/cc-pCV5Z is the only method for which the computed value of each geometric parameter lies within the statistical experimental uncertainty (2σ) of the corresponding semi-experimental coordinate. The exceptionally high accuracy and precision of the structure determination is a consequence of the large number of isotopologues measured, the precision and extent of the experimental frequency measurements, and the sophisticated theoretical treatment of the effects of vibration–rotation coupling and electron mass. Taken together, these demanding experimental and computational studies establish the capabilities of modern structural analysis for a prototypical monocyclic aromatic compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Genesis of the periodic lattice distortions in the charge density wave state of 2 H- TaSe 2

Using high-energy x-ray diffraction and large-scale three-dimensonal structure modeling, we reveal the evolution of local lattice distortions in the archetypal charge density wave (CDW) system 2 H- TaSe 2 as it is cooled from its normal state above room temperature down to temperature where Ta atoms form a long-range ordered superstructure. In particular, we find that the structure is formed via a gradual in-plane clustering of Ta atoms exhibiting unusually short bonding distances already near room temperature, and not via a cooperative distortion of Ta atomic planes taking place at the critical ordering temperature. Our findings clarify the debated local symmetry and magnitude of the periodic lattice distortions in the CDW state of 2 H- TaSe 2 , and emphasize the role of locally correlated lattice distortions as a precursor of CDWs in low-dimensional solids. Further, we demonstrate an efficient experimental approach to study them.

36 MATERIALS SCIENCE↗

Nanoscale insights into the structure of solution-processed graphene by x-ray scattering

Abstract Chemical exfoliation is an attractive approach for the synthesis of graphene due to its low cost and simplicity. However, challenges still remain in the characterization of solution-processed graphene, in particular with atomic resolution. Through this work we demonstrate the x-ray pair distribution function as a novel approach to study solution-processed graphene or other 2D materials with atomic resolution, directly in solution, produced by liquid-phase and electrochemical exfoliations. The results show the disappearance of long-range atomic correlations, in both cases, confirming the production of single and few-layer graphene. In addition, a considerable ring distortion has been observed as compared to graphite, irrespective of the solvent used: the normal surface angle to the sheet of the powder sample should be less than 6°, compatible with ripples formation observed in suspended graphene. We attribute this effect to the interaction of solvent molecules with the graphene nanosheets.

36 MATERIALS SCIENCE↗

Engineering-Scale Integrated Energy System Data Projection Demonstration via the Dynamic Energy Transport and Integration Laboratory

The objective of this study is to demonstrate and validate the Dynamic Energy Transport and Integration Laboratory (DETAIL) preliminary scaling analysis using Modelica language system-code Dymola. The DETAIL preliminary scaling analysis includes a multisystem integral scaling package between thermal-storage and hydrogen-electrolysis systems. To construct the system of scaled equations, dynamical system scaling (DSS) was applied to all governing laws and closure relations associated with the selected integral system. The existing Dymola thermal-energy distribution system (TEDS) facility and high-temperature steam electrolysis (HTSE) facility models in the Idaho National Laboratory HYBRID repository were used to simulate a test case and a corresponding scaled case for integrated system HYBRID demonstration and validation. The DSS projected data based on the test-case simulations and determined scaling ratios were generated and compared with scaled case simulations. The preliminary scaling analysis performance was evaluated, and scaling distortions were investigated based on data magnitude, sequence, and similarity. The results indicated a necessity to change the normalization method for thermal storage generating optimal operating conditions of 261 kW power and mass flow rate of 6.42 kg/s and the possibility of reselecting governing laws for hydrogen electrolysis to improve scaling predictive properties. To enhance system-scaling similarity for TEDS and HTSE, the requirement for scaling validation via physical-facility demonstration was identified.

08 HYDROGEN↗

System, apparatus, and method for determining elemental composition using 4D STEM

The present disclosure relates to transmission electron microscopy for evaluation of biological matter. According to an embodiment, the present disclosure further relates to an apparatus for determining the structure and/or elemental composition of a sample using 4D STEM, comprising a direct bombardment detector operating with global shutter readout, processing circuitry configured to acquire images of bright-field disks using either a contiguous array or non-contiguous array of detector pixel elements, correct distortions in the images, align each image of the images based on a centroid of the bright-field disk, calculate a radial profile of the images, normalize the radial profiles by a scaling factor, calculate the rotationally-averaged edge profile of the bright-field disk, and determine elemental composition within the specimen based on the characteristics of the edge profile of the bright-field disk corresponding to each specimen location.

Bammes, Benjamin↗

Ionic‐Liquid‐Gating‐Induced Hydrogenation in Epitaxial Strontium Ferrite

Abstract Incorporating hydrogen into complex oxides holds promise for discovering exotic phenomena and novel functionalities by promoting couplings between ion and lattice/charge/spin/orbital degrees of freedom. Here, electrolyte gating‐driven hydrogenation is investigated in epitaxial brownmillerite SrFeO 2.5 thin films in which the hydrogenation‐induced lattice distortion is qualitatively different from its counterpart SrCoO 2.5 . The achievable lattice expansion in hydrogenated SrFeO 2.5 is weaker than in SrCoO 2.5 and primarily occurs along the normal of the stacked octahedral FeO 6 and tetrahedral FeO 4 layers. Upon the substitution of Fe with Co, the lattice expansion monotonically increases with increase of Co/Fe ratio, implying an intrinsic difference in accommodating hydrogen between Fe‐ and Co‐based brownmillerites. Moreover, a net magnetic moment in hydrogenated SrFeO 2.5 films is observed above room temperature, which gradually weakens with the increase of Co substitution, suggesting a stronger canted magnetism in Fe‐based hydrogenated brownmillerites. This work clarifies the electrolyte gating‐driven hydrogenation mechanisms in brownmillerite SrFeO 2.5 epitaxial thin films and those with Co substitution, particularly the deterministic role of Co/Fe ratio in the evolution of structure and properties upon hydrogenation.

Chemistry↗

Tuning to more compressible phase in TiZrHfNb high entropy alloy by pressure

In this work, the starting nominal Ti 25 Zr 25 Hf 25 Nb 25 high entropy alloy (HEA) has two body centered cubic (BCC) phases with a volume percentage about 100:1, with the primary phase having a much larger bulk modulus (incompressible) than the uniform single-phase HEA. We found that these two phases merged into one single BCC phase at pressures beyond 36 GPa, whose bulk modulus dropped to that of the normal homogeneous HEA. After decompressing, the new phase can be sustained to ambient conditions. We note this abnormal pressure-induced softening was largely related to the lattice distortion evolution and interfacial energy during compression.

36 MATERIALS SCIENCE↗

Towards a new generation long trace profiler LTP-2020: optical design of pencil beam interferometry sensor

Improvements in the quality of synchrotron beamline x-ray optics required for next-generation light sources (e.g. the ALS Upgrade project) drive the need to improve the performance of the metrology instrumentation used to measure these components. The Long Trace Profiler (LTP) that is in use at many synchrotron metrology laboratories around the world has some known issues that affect the accuracy of its measurements. The main error source is optical path difference (OPD) phase error introduced into the probe beam by inhomogeneities in the glass components used in the optical head. We have developed a new optical head design, LTP-2020, that replaces the cube polarizing beamsplitter (PBS) with a thin wedge plate polarizing beamsplitter (WPBS) and replaces the cemented doublet lens with an aspheric singlet. Both of these components significantly reduce the glass volume traversed by the laser probe beam. Careful attention to ghost ray interference produced by back reflection from optical surfaces is necessary to minimize distortion in the primary image that translates into systematic error in the slope angle measurement. We make extensive use of a commercial raytracing program to model the back reflections and adjust component parameters as necessary to minimize distortion. Deliberate misalignment of components is necessary to make the system perform correctly. Stringent requirements are placed on the 45◦ incidence coatings on the WPBS and on the normal incidence coatings on the lens and camera window elements. We encourage our colleagues who wish to upgrade their current LTP systems to join us in the procurement of these custom optical components.

Takacs, Peter Z.↗

Modeling the dynamic response of rock masses with multiple compliant fluid saturated joint sets—Part I: Mesoscale simulations

Recently a mesoscale model was developed that includes thermomechanically consistent constitutive equations with dissipation due to porous compaction, inelastic distortional deformation rate, and slipping on persistent dry joint surfaces. In this Part I of a two-part paper, we describe enhancements of the mesoscale model which include: normal compliance with hysteresis, non-persistent joints with finite area, joint sets with angular deviation, and the weakening effect of fluid pressure in the joints. Examples study the influences of these effects on average strength. These computationally expensive simulations are used to inspire functional forms in a continuum model, described in Part II, which is needed for large scale simulations of real applications.

42 ENGINEERING↗

A Variational Method for Analyzing Vortex Flows in Radar-Scanned Tornadic Mesocyclones. Part III: Sensitivities to Vortex Center Location Errors

Abstract When the vortex center location is estimated from a radar-scanned tornadic mesocyclone, the estimated location is not error-free. This raises an important issue concerning the sensitivities of analyzed vortex flow (VF) fields by the VF-Var (formulated in Part I of this paper series and tested in Part II) to vortex center location errors, denoted by Δ x c . Numerical experiments are performed to address this issue with the following findings: The increase of |Δ x c | from zero to a half of vortex core radius causes large analysis error increases in the vortex core but the increased analysis errors decrease rapidly away from the vortex core especially for dual-Doppler analyses. The increased horizontal-velocity errors in the vortex core are mainly in the Δ x c -normal component, because this component varies much more rapidly than the other component along the Δ x c direction in the vortex core. The vertical variations of Δ x c distort the vertical correlation structure of Δ x c -dislocated VF-dependent background error covariance, which can increase the analysis errors in the vortex core. The dual-Doppler analyses have adequate accuracies outside the vortex core even when |Δ x c | increases to a half of vortex core radius, while single-Doppler analyses can also have adequate accuracies outside the vortex core mainly for the single-Doppler-observed velocity component. The sensitivities to Δ x c are largely unaffected by the vortex slanting. The above findings are important and useful for assessing the accuracies of analyzed VFs for real radar-observed tornadic mesocyclones. Significance Statement When the vortex center location is estimated from a radar-scanned tornadic mesocyclone, the estimated location is not error-free. This raises an issue concerning the sensitivity of analyzed vortex flow (VF) by the VF-Var (formulated in Part I of this paper series and tested with simulated radar observations in Part II) to vortex center location error. This issue and its required investigations are very important for the VF-Var to be applied to real radar-observed tornadic mesocyclones, especially in an operational setting with the WSR-88Ds. Numerical experiments are performed to address this issue. The findings from these experiments are important and useful for assessing the accuracies of VF-Var analyzed VF fields for real radar-observed tornadic mesocyclones.

Xu, Qin↗