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At least 757 records · Page 42

The Effect of Basis Selection on Thermal-Acoustic Random Response Prediction Using Nonlinear Modal Simulation

The goal of this investigation is to further develop nonlinear modal numerical simulation methods for prediction of geometrically nonlinear response due to combined thermal-acoustic loadings. As with any such method, the accuracy of the solution is dictated by the selection of the modal basis, through which the nonlinear modal stiffness is determined. In this study, a suite of available bases are considered including (i) bending modes only; (ii) coupled bending and companion modes; (iii) uncoupled bending and companion modes; and (iv) bending and membrane modes. Comparison of these solutions with numerical simulation in physical degrees-of-freedom indicates that inclusion of any membrane mode variants (ii - iv) in the basis affects the bending displacement and stress response predictions. The most significant effect is on the membrane displacement, where it is shown that only the type (iv) basis accurately predicts its behavior. Results are presented for beam and plate structures in the thermally pre-buckled regime.

Rizzi, Stephen A.↗

First-principles modeling of materials for nuclear energy applications

We discuss recent developments in the field of ab initio electronic structure theory and its use for studies of materials for nuclear energy applications. We review state-of-the-art simulation methods that allow for an efficient treatment of effects due to chemical and magnetic disorder, and illustrate their predictive power with examples of two materials systems, Fe-Cr-Ni alloys and Zr-Nb alloys.

36 MATERIALS SCIENCE↗

Accelerated path integral methods for atomistic simulations at ultra-low temperatures

Path integral methods provide a rigorous and systematically convergent framework to include the quantum mechanical nature of atomic nuclei in the evaluation of the equilibrium properties of molecules, liquids, or solids at finite temperature. Such nuclear quantum effects are often significant for light nuclei already at room temperature, but become crucial at cryogenic temperatures such as those provided by superfluid helium as a solvent. Unfortunately, the cost of converged path integral simulations increases significantly upon lowering the temperature so that the computational burden of simulating matter at the typical superfluid helium temperatures becomes prohibitive. Here we investigate how accelerated path integral techniques based on colored noise generalized Langevin equations, in particular the so-called path integral generalized Langevin equation thermostat (PIGLET) variant, perform in this extreme quantum regime using as an example the quasi-rigid methane molecule and its highly fluxional protonated cousin, CH{sub 5}{sup +}. We show that the PIGLET technique gives a speedup of two orders of magnitude in the evaluation of structural observables and quantum kinetic energy at ultralow temperatures. Moreover, we computed the spatial spread of the quantum nuclei in CH{sub 4} to illustrate the limits of using such colored noise thermostats close to the many body quantum ground state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Rapid freezing of water under dynamic compression

Understanding the behavior of materials at extreme pressures is a central issue in fields like aerodynamics, astronomy, and geology, as well as for advancing technological grand challenges such as inertial confinement fusion. Dynamic compression experiments to probe high-pressure states often encounter rapid phase transitions that may cause the materials to behave in unexpected ways, and understanding the kinetics of these phase transitions remains an area of great interest. We examine experimental and theoretical/computational efforts to study the freezing kinetics of water to a high-pressure solid phase known as ice VII. We first present a detailed analysis of dynamic compression experiments in which water has been observed to freeze on sub-microsecond time scales to ice VII. This is followed by a discussion of the limitations of currently available molecular and continuum simulation methods in modeling these experiments. We then describe how our phase transition kinetics models, which are based on classical nucleation theory, provide a more physics-based framework that overcomes some of these limitations. We give suggestions on future experimental and modeling work on the liquid–ice VII transition, including an outline of the development of a predictive multiscale model in which molecular and continuum simulations are intimately coupled.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A conservative scheme for electromagnetic simulation of magnetized plasmas with kinetic electrons

A conservative scheme has been formulated and confirmed for gyrokinetic particle simulations of electromagnetic waves and instabilities in magnetized plasmas. An electron continuity equation derived from the drift kinetic equation is used to time advance the electron density perturbation by using the perturbed mechanical flow calculated from the parallel vector potential, and the parallel vector potential is solved by using the perturbed canonical flow from the perturbed distribution function. In gyrokinetic particle simulations using this new scheme, the shear Alfvén wave dispersion relation in the shearless slab and continuum damping in the sheared cylinder have been recovered. The new scheme overcomes the stringent requirement in the conventional perturbative simulation method that perpendicular grid size needs to be as small as electron collisionless skin depth even for the long wavelength Alfvén waves. The new scheme also circumvents the problem in the typical approach that an unphysically large parallel electric field arises due to the inconsistency between electrostatic potential calculated from the perturbed density and vector potential calculated from the perturbed canonical flow. Lastly, the gyrokinetic particle simulations of the Alfvén waves in sheared cylinder have superior numerical properties compared with the fluid simulations, which suffer from numerical difficulties associated with singular mode structures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Implications of Bioremediation of Polycyclic Aromatic Hydrocarbon-Contaminated Soils for Human Health and Cancer Risk

Background: Bioremediation uses microorganisms to degrade polycyclic aromatic hydrocarbons (PAHs) in contaminated soils. Its success is largely evaluated through targeted analysis of PAH concentrations in soil and cancer risk (exposure) estimates. However, bioremediation often fails to significantly degrade the most carcinogenic PAHs and can initiate formation of more polar metabolites, some of which may be more toxic. Objectives: We aimed to investigate whether the cancer risk associated with PAH-contaminated soils was reduced post-bioremediation and to identify the most effective bioremediation strategies for degrading the carcinogenic and high molecular weight (≥MW302) PAHs. Methods: Pre- and post-bioremediation concentrations of eight B2 group carcinogenic PAHs in soils were collated from the literature and used to calculate excess lifetime cancer risks (ELCR) for adult populations exposed via non-dietary ingestion, per current U.S. Environmental Protection Agency (USEPA) recommendations. Due to the nature of the collated data (reported as mean concentrations ± standard deviations pre- and post-bioremediation), we used simulation methods to reconstruct the datasets and enable statistical comparison of ELCR values pre- and post-bioremediation. Additionally, we measured MW302 PAHs in a contaminated soil prior to and following treatment in an aerobic bioreactor and examined their contributions to cancer risk. Results: 120 of 158 treated soils (76%) exhibited a statistically significant reduction in cancer risk following bioremediation; however, 67% (106/158) of soils had post-bioremediation ELCR values over 10 fold higher than the USEPA health-based ‘acceptable’ risk level. Composting treatments were most effective at biodegrading PAHs in soils and reducing the ELCR. MW302 PAHs were not significantly degraded during bioremediation and dibenzo(a,l)pyrene, alone, contributed an additional 35% to the cancer risk associated with the eight B2 group PAHs in the same bioremediated soil. Conclusions: Bioremediation strategies often fail to reduce carcinogenic PAH concentrations in contaminated soils below USEPA acceptable cancer risk levels. Additionally, MW302 PAHs and ‘unknown’ metabolites (compounds not routinely measured) are not included in current cancer risk assessments and could significantly contribute to soil carcinogenicity.

bioremediation↗

A Dual-Lattice Discrete Element Model to Understand Hydraulic Fracturing in a Naturally Fractured System

Interaction between hydraulic fractures (HF) and natural fractures (NF) may lead to complex fracture networks as a consequence of branching and merging of the natural and hydraulically-induced/reopened fractures. Conventional simulation methods, with assumptions of homogeneous and continuous media, are not able to capture realistic fracture patterns in the presence of pre-existing natural fractures (open or healed). These natural discontinuities alter the local stress field and impact the fracturing fluid pressure distribution when hydraulically-driven fractures approach natural discontinuities. Modeling the propagation of one or more propagating hydraulic fractures in naturally fractured reservoirs should carefully consider the complex mechanical and hydraulic interactions between hydraulically-driven and natural fractures. A rigorous hydraulic fracturing model based on a coupled discrete element method (DEM) and conjugate network flow model is described in this work. The coupled DEM-network flow model conveniently accounts for both continuous poroelasticity and discrete natural fractures simultaneously and provides more realistic fracture growth patterns in low-permeability rocks. This dual lattice DEM-network flow model can capture both tension-induced rock failure and shear-induced natural discontinuity sliding and dilation. Simulation results revealed that reactivation of natural fractures becomes more difficult when the following conditions are present: larger magnitude of stress difference, higher intercepting angle between the natural fracture and the propagating hydraulic fracture (higher implies more orthogonal to the natural fracture), larger natural fracture cohesion and angle of internal friction and/or lower natural fracture permeability - leading to continued growth of the hydraulic fracture. The term stress difference was colloquially used in the preceding sentence. For clarity, we will define this as ΔS = S H,max – S h,min ). The quantitative results of numerous simulations reinforced the intuitive understanding of the underlying phenomena. Other simulations reinforced insights from laboratory experimentation and field measurements that lower injection rates and treating fluid viscosities facilitate preferential fluid intake into natural fractures. Finally, this simulation capability for predicting the nature of complex fracture networks potentially enables optimizing treatment design and completion strategy in naturally fractured reservoirs.

42 ENGINEERING↗

SU-F-T-360: Dosimetric Impacts On the Mucosa and Bone in Radiotherapy with Unflattened Photon Beams

Purpose: This study investigated the dosimetric impacts on the mucosa and bone when using the unflattened photon beams in radiotherapy. Dose calculations were carried out by Monte Carlo simulation. Methods: Heterogeneous phantoms containing water (soft tissue and mucosa), air and bone, with mucosa thicknesses varying from 0.5 – 3 mm were irradiated by the 6 MV unflattened and flattened photon beams (field size = 10 × 10 cm{sup 2}), produced by a Varian TrueBEAM linear accelerator. The photon energy spectra of the beams, mean bone and mucosal doses with different mucosa thicknesses were calculated using the EGSnrc Monte Carlo code. Results: It is found that the flattened photon beams had higher mean bone doses (1.3% and 2% for upper and lower bone regarding the phantom geometry, respectively) than the unflattened beams, and the mean bone doses of both beams did not vary significantly with the mucosa thickness. Similarly, flattened photon beams had higher mucosal dose (0.9% and 1.6% for upper and lower mucosa, respectively) than the unflattened beams. This is due to the larger slope of the depth dose for the unflattened photon beams compared to the flattened. The mucosal doses of both beams were found increased with the mucosa thickness. Moreover, the mucosal dose differences between the unflattened and flattened beams increased with the mucosa thickness. For photon energy spectra on the mucosal layers, it is found that the unflattened photon beams contained a larger portion of lowenergy photons than the flattened beams. The photon energy spectra did not change significantly with the mucosa thickness. Conclusion: It is concluded that the mucosal and bone dose for the unflattened photon beams were not more than 2% lower than the flattened beams, though the flattening filter free beams contained larger portion of low-energy photons than the flattened beams.

60 APPLIED LIFE SCIENCES↗

SU-F-T-30: Comprehensive Dosimetric Characterization of the Novel Direction Modulation Brachytherapy (DMBT) Tandem Applicator Using Monte Carlo Simulations

Purpose: To characterize the dosimetric properties/distributions of the novel proposed direction modulated brachytherapy (DMBT) tandem applicator in combination with 192Ir HDR source, and compare against conventional tandem design, using Monte Carlo simulations. Methods: The proposed DMBT tandem applicator is designed for image-guided adaptive brachytherapy, especially MRI, of cervical cancer. It has 6 peripheral holes of 1.3-mm width, grooved along a 5.4-mm diameter nonmagnetic tungsten alloy rod of density 18.0 g/cc, capable of generating directional dose profiles – leading to enhanced dose sculpting capacity through inverse planning. In-water dosimetric parameters for the DMBT and conventional tandems have been calculated for various radial distances away and around the tandems. For the DMBT tandem, the cumulative dose from the 192Ir source occupying 1) one and 2) all six holes in equal dwell times was calculated and normalized to match the dose rate of the open source (in conventional tandem) at 1 cm from the center. This is done to compare and contrast the characteristic dose distributions to that of the isotropic TG43-based 192Ir source. Results: All dose rates were normalized at 1-cm radius from the center of the applicators, containing source(s). The normalized dose rates at 0.5, 3.0, and 5.0-cm radiuses were then 388, 11.3, and 4.1% for conventional tandem, 657, 8.1, and 2.7% for DMBT tandem with the source in one hole at front entrance, and 436, 10.9, and 3.8% for DMBT tandem with the source in all six holes. For the DMBT tandem case with the source in one hole, the backside transmissions were 47, 2.4, and 0.9%, respectively. Conclusion: The DMBT tandem is able to generate closely similar dosimetric characteristics as that of the single-channel conventional tandem if needed (with the source occupying all six holes), at the same time, generate directional radiation profile(s) for favorably enabling 3D dose sculpting capability.

60 APPLIED LIFE SCIENCES↗

Characteristic point algorithm in laser ektacytometry of red blood cells

We consider the problem of measuring red blood cell deformability by laser diffractometry in shear flow (ektacytometry). A new equation is derived that relates the parameters of the diffraction pattern to the width of the erythrocyte deformability distribution. The numerical simulation method shows that this equation provides a higher accuracy of measurements in comparison with the analogous equation obtained by us earlier. (laser biophotonics)

62 RADIOLOGY AND NUCLEAR MEDICINE↗

SU-F-T-374: Dosimetric Effects of Irradiation Through a Bilateral Hip Prosthesis in a MRI Linac

Purpose: To evaluate the interface effects when irradiating through a hip prosthesis in the presence of an orthogonal 1.5 T magnetic field using Monte Carlo simulations. Methods: A 20×20×38 cm virtual phantom with two 5×5×5 cm sections of bilateral titanium hip prosthesis was created in GPU-based Monte Carlo (MC) algorithm (GPUMCD, Elekta AB, Stockholm Sweden). The lateral prosthesis spacing was based on a representative patient CT scan. A treatment SAD of 143.5 cm was chosen, corresponding to the Elekta AB MRI Linac and the beam energy distribution was sampled from a histogram representing the true MRI Linac spectrum. A magnetic field of 1.5 T was applied perpendicular to the plane of irradiation. Dose was calculated, in voxels of side 1 mm, for 2×2, 5×5, and 10×10 cm treatment field sizes with normal beam incidence (gantry at 90° or 270°) and at 5° and 10° from normal, representing the range of incidence through the bilateral prosthesis. Results: With magnetic field ON (B-On) and normal beam incidence the backscatter dose at the interfaces of proximal and distal implants is reduced for all the field sizes compared to the magnetic field OFF (B-Off) case. The absolute reduction in doses at the interface was in the range of 12.93% to 13.16% for the proximal implant and 13.57% to 16.12% for the distal implant. Similarly for the oblique incidences of 5o and 10o the dose in the plane adjacent to the prosthetic implants is lower when the magnetic field is ON. Conclusion: The dosimetric effects of irradiating through a hip prosthesis in the presence of a transverse magnetic field have been determined using MC simulation. The backscatter dose reduction translates into significantly lower hot spots at the prosthetic interfaces, which are otherwise substantially high in the absence of the magnetic field. This project was supported through funding provided by ElektaTM.

60 APPLIED LIFE SCIENCES↗

Harnessing Uncertainty through Functional Data Analysis in Gas Breakthrough Data

Detecting subsurface explosions from radionuclide gas migration through rock fractures is an effective way to identify nuclear activity. Los Alamos National Laboratory (LANL) has developed simulation methods, based on data from the 1962 Hardhat underground nuclear test, to predict gas breakthrough times at the surface. However, these methods rely on an imperfect understanding of the relationship between rock damage and fracture permeability. Our clinic project studies methods for predicting breakthrough curves that characterize total mass produced as a function of time, as well as quantifying the uncertainty associated with these predictions. The model that is currently employed to relate damage to permeability uses an empirically motivated power-law expression, with a range of parameter values that are compatible with the experimental Hardhat data. We develop emulators, built from functional data analysis techniques and trained on simulation data, that rapidly predict the gas breakthrough curve given a damage field and given the parameter values of the power-law equation. Using Bayesian regression, we address the problem of uncertainty quantification in our emulators. Finally, in order to test the robustness of the model, we further validate it on a damage field representing different physical conditions.

58 GEOSCIENCES↗

Initial Uncertainty Analysis of Carbon Tetrachloride Contamination and Remediation in the Ringold A and Lower Mud Units at the Central Plateau

The long-term effectiveness of groundwater cleanup at the Hanford Site Central Plateau depends on predictive models that can capture key uncertainties in contaminant fate and transport. Carbon tetrachloride (CCl 4 ), a persistent and toxic compound, presents particular challenges due to variability in degradation rates, uncertainty in initial plume distribution, and subsurface heterogeneity. These uncertainties directly influence plume persistence, migration pathways, and remedy performance, and thus must be systematically evaluated to support long-term remediation planning. To address these gaps, a large-scale Monte Carlo analysis was conducted using the Plateau to River (P2R) model framework. The modeling approach parameterized three primary uncertainty factors: (1) degradation rate, (2) initial plume distribution, and (3) hydraulic conductivity. Degradation was represented as a first-order process, with half-lives ranging from 70 to 700 years. Initial plume distributions were created using a geostatistical simulation method (sgsim), which generates many equally plausible versions of how contaminants might be distributed underground. From this, 100 different scenarios were mapped onto the P2R grid. Variability in hydraulic conductivity was represented in a similar way, with 100 scenarios each for the Ringold Lower Mud and Ringold A units (layers 6 and 7), based on fitted exponential variograms and conditioned to well data. In total, more than 1000 realizations were simulated to assess plume behavior under uncertainty. Results demonstrate that degradation kinetics exert the strongest control over plume persistence: Shorter half-lives produced rapid mass reduction, while longer half-lives yielded persistent plumes with limited attenuation. A nonlinear response was observed, with steep mass reductions at half-lives greater than 200 years and near-linear declines beyond this threshold, reflecting interactions between degradation and pumping. The initial plume distribution strongly influenced early transport patterns, with broader sources generating larger plume footprints, although pump-and-treat operations constrained plume migration to managed areas. By comparison, hydraulic conductivity variability in the Ringold units had only a secondary influence, modifying spreading behavior without altering the dominant migration pathways governed by source configuration and hydraulic controls. Overall, the analysis highlights that uncertainty in degradation rate and initial plume configuration are the primary drivers of variability in plume predictions, while conductivity heterogeneity plays a limited role. These findings underscore the need for improved site-specific data on degradation processes and source characterization to enhance the reliability of long-term performance assessments and to better inform remedial decision-making at the Central Plateau.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

SU-E-T-525: Ionization Chamber Perturbation in Flattening Filter Free Beams

Purpose: Changing the characteristic of a photon beam by mechanically removing the flattening filter may impact the dose response of ionization chambers. Thus, perturbation factors of cylindrical ionization chambers in conventional and flattening filter free photon beams were calculated by Monte Carlo simulations. Methods: The EGSnrc/BEAMnrc code system was used for all Monte Carlo calculations. BEAMnrc models of nine different linear accelerators with and without flattening filter were used to create realistic photon sources. Monte Carlo based calculations to determine the fluence perturbations due to the presens of the chambers components, the different material of the sensitive volume (air instead of water) as well as the volume effect were performed by the user code egs-chamber. Results: Stem, central electrode, wall, density and volume perturbation factors for linear accelerators with and without flattening filter were calculated as a function of the beam quality specifier TPR{sub 20/10}. A bias between the perturbation factors as a function of TPR{sub 20/10} for flattening filter free beams and conventional linear accelerators could not be observed for the perturbations caused by the components of the ionization chamber and the sensitive volume. Conclusion: The results indicate that the well-known small bias between the beam quality correction factor as a function of TPR20/10 for the flattening filter free and conventional linear accelerators is not caused by the geometry of the detector but rather by the material of the sensitive volume. This suggest that the bias for flattening filter free photon fields is only caused by the different material of the sensitive volume (air instead of water)

60 APPLIED LIFE SCIENCES↗

Analytical Study and Experimental Verification of Shear-Thinning Ink Flow in Direct Ink Writing Process

Abstract Direct ink writing (DIW) process is a facile additive manufacturing technology to fabricate three-dimensional (3D) objects with various materials. Its versatility has attracted considerable interest in academia and industry in recent years. As such, upsurging endeavors are invested in advancing the ink flow behaviors in order to optimize the process resolution and the printing quality. However, so far, the physical phenomena during the DIW process are not revealed in detail, leaving a research gap between the physical experiments and its underlying theories. Here, we present a comprehensive analytical study of non-Newtonian ink flow behavior during the DIW process. Different syringe-nozzle geometries are modeled for the comparative case studies. By using the computational fluid dynamics (CFD) simulation method, we reveal the shear-thinning property during the ink extrusion process. Besides, we study the viscosity, shear stress, and velocity fields, and analyze the advantages and drawbacks of each syringe-nozzle model. On the basis of these investigations and analyses, we propose an improved syringe-nozzle geometry for stable extrusion and high printing quality. A set of DIW printing experiments and rheological characterizations are carried out to verify the simulation studies. The results developed in this work offer an in-depth understanding of the ink flow behavior in the DIW process, providing valuable guidelines for optimizing the physical DIW configuration toward high-resolution printing and, consequently, improving the performance of DIW-printed objects.

Engineering↗

Magnetic phase transitions and monopole excitations in spin ice under uniaxial pressure: A Monte Carlo simulation

In this work, we explore the spin ice model under uniaxial pressure using the Monte Carlo simulation method. For the known spin ices, the interaction correction (δ) introduced by the uniaxial pressure varies in quite a wide range from positive to negative. When δ is positive, the ground state characterized by the ferromagnetic spin chains is quite unstable, and in real materials it serves as intermediate state connecting the ice state and the long range ordered dipolar spin ice ground state. In the case of negative δ, the system relaxes from highly degenerate ice state to ordered ferromagnetic state via a first order phase transition. Furthermore, the domain walls in such ferromagnetic state are the hotbed of the excitations of magnetic monopoles, thus indicating that the uniaxial pressure can greatly increase the monopole density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Predicting Outcomes of Nanoparticle Attachment by Connecting Atomistic, Interfacial, Particle, and Aggregate Scales

Predicting nanoparticle aggregation and attachment phenomena requires a rigorous understanding of the interplay among crystal structure, particle morphology, surface chemistry, solution conditions, and interparticle forces, yet no comprehensive picture exists. We used an integrated suite of experimental, theoretical, and simulation methods to resolve the effect of solution pH on the aggregation of boehmite nanoplatelets, a case study with important implications for the environmental management of legacy nuclear waste. Real-time observations showed that the particles attach preferentially along the (010) planes at pH 8.5 and the (101) planes at pH 11. To rationalize these results, we established the connection between key physicochemical phenomena across the relevant length scales. Starting from molecular-scale simulations of surface hydroxyl reactivity, we developed an interfacial-scale model of the corresponding electrostatic potentials, with subsequent particle-scale calculations of the resulting driving forces allowing successful prediction of the attachment modes. Finally, we scaled these phenomena to understand the collective structure at the aggregate-scale . Here, our results indicate that facet-specific differences in surface chemistry produce heterogeneous surface charge distributions that are coupled to particle anisotropy and shape-dependent hydrodynamic forces, to play a key role in controlling aggregation behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermal behavior characterization of a kilowatt-power-level cryogenically cooled Yb:YAG active mirror laser amplifier

We present an analysis of the thermal behavior of a high-energy kilowatt-average-power diode-pumped cryogenically cooled Yb:YAG active mirror laser amplifier based on measurements and simulations. Maps of the temperature distribution of the laser material at pump powers up to 1 kW were obtained for the first time by spatially and spectrally resolving the fluorescence induced by a scanning probe beam. The wavefront distortion resulting from the front surface deformation and the overall deformation of the gain medium assembly were measured using a Mach–Zehnder interferometer. The measured deformations agree well with the results of thermomechanical modeling using finite element method simulations, and with the results of focal length shift measurements. The relative contributions to the optical path difference (OPD) of the mechanical deformations, refractive index changes, and electronic contribution are discussed. We propose that the Cr 4+ :YAG cladding plays a significant role in both the temperature distribution and the overall OPD changes. Moreover, the pump-induced mechanical deformations of the assembly dominate the OPD changes in this kilowatt-average-pump-power cryogenically cooled Yb:YAG active mirror laser.

36 MATERIALS SCIENCE↗