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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

TH-CD-201-05: Characterization of a Novel Light-Collimating Tank Optical-CT System for 3D Dosimetry

Purpose: Comprehensive 3D dosimetry is highly desirable for advanced clinical QA, but costly optical readout techniques have hindered widespread implementation. Here, we present the first results from a cost-effective Integrated-lens Dry-tank Optical Scanner (IDOS), designed for convenient 3D dosimetry readout of radiochromic plastic dosimeters (e.g. PRESAGE). Methods: The scanner incorporates a novel transparent light-collimating tank, which collimates a point light source into parallel-ray CT geometry. The tank was designed using an in-house Monte-Carlo optical ray-tracing simulation, and was cast in polyurethane using a 3D printed mould. IDOS spatial accuracy was evaluated by imaging a set of custom optical phantoms, with comparison to x-ray CT images. IDOS dose measurement performance was assessed by imaging PRESAGE dosimeters irradiated with simple known dose distributions (e.g., 4 field box 6MV treatment with Varian Linac). Direct comparisons were made to images from our gold standard DLOS scanner and calculated dose distributions from a commissioned Eclipse planning system. Results: All optical CT images were reconstructed at 1mm isotropic resolution. Comparison of IDOS and x-ray CT images of the geometric phantom demonstrated excellent IDOS geometric accuracy (sub-mm) throughout the dosimeter. IDOS measured 3D dose distribution agreed well with prediction from Eclipse, with 95% gamma pass rate at 3%/3mm. Cross-scanner dose measurement gamma analysis shows >90% of pixels passing at 3%/3mm. Conclusion: The first prototype of the IDOS system has demonstrated promising performance, with accurate dosimeter readout and negligible spatial distortion. The use of optical simulations and 3D printing to create a light collimating-tank has dramatically increased convenience and reduced costs by removing the need for expensive lenses and large volumes of refractive matching fluids.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-T-673: Effects of Cardiac Induced Brain Pulsations On Proton Minibeams

Purpose: To quantify the dosimetric impact of internal motion within the brain on spatially modulated proton minibeam radiation therapy (pMRT) for small animal research. Methods: The peak-to-valley dose ratio (PVDR) is an essential dosimetric factor for pMRT. Motion of an animal brain caused by cardiac-induced pulsations (CIP) can impact dose deposition. For synchrotron generated high dose rate X-ray microbeams this effect is evaded due to the quasi-instantaneous delivery. By comparison, pMRT potentially suffers increased spread due to lower dose rates. However, for a given dose rate it is less susceptible to beam spread than microbeams, due to the spatial modulation being an order of magnitude larger. Monte Carlo simulations in TOPAS were used to model the beam spread for a 50.5MeV pMRT beam. Motion effects were simulated for a 50mm thick brass collimator with 0.3mm slit width and 1.0mm center-to-center spacing in a water phantom. The maximum motion in a rat brain due to CIP has been reported to be 0.06mm. Motion was simulated with a peak amplitude in the range 0–0.2mm. Results: The impact of 0.06mm peak motion was minimal and reduced the PVDR by about 1% at a depth of 10mm. For 0.2mm peak motion the PVDR was reduced by 16% at a depth of 10mm. Conclusion: For the pMRT beam the magnitude of cardiac-induced brain motion has minimal impact on the PVDR for the investigated collimator geometry. For more narrow beams the effect is likely to be larger. This indicates that delivery of pMRT to small animal brains should not be affected considerably by beamlines with linac compatible dose rates.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Cu–Ni Oxidation Mechanism Unveiled: A Machine Learning-Accelerated First-Principles and in Situ TEM Study

Here, the development of accurate methods for determining how alloy surfaces spontaneously restructure under reactive and corrosive environments is a key, long-standing, grand challenge in materials science. Using machine learning-accelerated density functional theory and rare-event methods, in conjunction with in situ environmental transmission electron microscopy (ETEM), we examine the interplay between surface reconstructions and preferential segregation tendencies of CuNi(100) surfaces under oxidation conditions. Our modeling approach predicts that oxygen-induced Ni segregation in CuNi alloys favors Cu(100)-O c(2 × 2) reconstruction and destabilizes the Cu(100)-O (2√2 × √2)R45° missing row reconstruction (MRR). In situ ETEM experiments validate these predictions and show Ni segregation followed by NiO nucleation and growth in regions without MRR, with secondary nucleation and growth of Cu 2 O in MRR regions. Our approach based on combining disparate computational components and in situ ETEM provides a holistic description of the oxidation mechanism in CuNi, which applies to other alloy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SU-F-T-371: Development of a Linac Monte Carlo Model to Calculate Surface Dose

Purpose: To generate and validate a linac Monte Carlo (MC) model for surface dose prediction. Methods: BEAMnrc V4-2.4.0 was used to model 6 and 18 MV photon beams for a commercially available linac. DOSXYZnrc V4-2.4.0 calculated 3D dose distributions in water. Percent depth dose (PDD) and beam profiles were extracted for comparison to measured data. Surface dose and at depths in the buildup region was measured with radiochromic film at 100 cm SSD for 4 × 4 cm{sup 2} and 10 × 10 cm{sup 2} collimator settings for open and MLC collimated fields. For the 6 MV beam, films were placed at depths ranging from 0.015 cm to 2 cm and for 18 MV, 0.015 cm to 3.5 cm in Solid Water™. Films were calibrated for both photon energies at their respective dmax. PDDs and profiles were extracted from the film and compared to the MC data. The MC model was adjusted to match measured PDD and profiles. Results: For the 6 MV beam, the mean error(ME) in PDD between film and MC for open fields was 1.9%, whereas it was 2.4% for MLC. For the 18 MV beam, the ME in PDD for open fields was 2% and was 3.5% for MLC. For the 6 MV beam, the average root mean square(RMS) deviation for the central 80% of the beam profile for open fields was 1.5%, whereas it was 1.6% for MLC. For the 18 MV beam, the maximum RMS for open fields was 3%, and was 3.1% for MLC. Conclusion: The MC model of a linac agreed to within 4% of film measurements for depths ranging from the surface to dmax. Therefore, the MC linac model can predict surface dose for clinical applications. Future work will focus on adjusting the linac MC model to reduce RMS error and improve accuracy.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

SU-G-BRB-10: New Generation of High Frame-Rate and High Spatial-Resolution EPID QA System for Full-Body MLC-Based Robotic Radiosurgery

Purpose: To systematically investigate an ultra-high spatial-resolution amorphous silicon flat-panel electronic portal imaging device (EPID) for MLC-based full-body robotic radiosurgery geometric and dosimetric quality assurance (QA). Methods: The high frame-rate and ultra-high spatial resolution EPID is an outstanding detector for measuring profiles, MLC-shaped radiosurgery field aperture verification, and small field dosimetry. A Monte Carlo based technique with a robotic linac specific response and calibration is developed to convert a raw EPID-measured image of a radiosurgery field into water-based dose distribution. The technique is applied to measure output factors and profiles for 6MV MLC-defined radiosurgery fields with various sizes ranging from 7.6mm×7.7mm to 100mm×100.1mm and the results are compared with the radiosurgery diode scan measurements in water tank. The EPID measured field sizes and the penumbra regions are analyzed to evaluate the MLC positioning accuracy. Results: For all MLC fields, the EPID measured output factors of MLC-shaped fields are in good agreement with the diode measurements. The mean output difference between the EPID and diode measurement is 0.05±0.87%. The max difference is −1.33% for 7.6mm×7.7mm field. The MLC field size derived from the EPID measurements are in good agreement comparing to the diode scan result. For crossline field sizes, the mean difference is −0.17mm±0.14mm with a maximum of −0.35mm for the 30.8mm×30.8mm field. For inline field sizes, the mean difference is +0.08mm±0.18mm with a maximum of +0.45mm for the 100mm×100.1mm field. The high resolution EPID is able to measure the whole radiation field, without the need to align the detector center perfectly at field center as diode or ion chamber measurement. The setup time is greatly reduced so that the whole process is possible for machine and patient-specific QA. Conclusion: The high spatial-resolution EPID is proved to be an accurate and efficient tool for QA of MLC-equipped robotic radiosurgery system.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-G-JeP2-09: Minimal Skin Dose Increase in Longitudinal Rotating Biplanar Linac-MR Systems: Examination of Radiation Energy and Flattening Filter Design

Purpose: To quantify increase in entrance skin-dose due to magnetic fields of the Alberta longitudinal linac-MR by examining the effect of radiation energy and flattening filter, using Monte Carlo calculations and accurate 3-D models of the magnetic field. Methods: The 3-D magnetic fields generated by the bi-planar Linac-MR are calculated with FEM using Opera-3D. BEAMnrc simulates the particle phase-space in the presence of the rapidly decaying fringe field of 0.5T MRI assembled with a Varian 600C linac with an isocentre distance of 130 cm for 6 MV and 10 MV beams. Skin doses are calculated at an average depth of 70 µm using DOSXYZnrc with varying SSDs and field sizes. Furthermore, flattening filters are reshaped to compensate for the significant drop in dose rate due to increased SAD of 130 cm and skin-doses are evaluated. Results: The confinement effect of the MRI fringe field on the contaminant electrons is minimal. For SSDs of 100 – 120 cm the increase in skin dose is ∼6% – 19% and ∼1% – 9% for the 6 and 10 MV beams, respectively. For 6MV, skin dose increases from ∼10.5% to 1.5%. for field-size increases of 5×5 cm2 to 20×20 cm2. For 10 MV, skin dose increases by ∼6% for a 5×5 cm2 field, and decreases by ∼1.5% for a 20×20 cm2 field. The reshaped flattening filter increases the dose rate from 355 MU/min to 529 MU/min (6 MV) or 604 MU/min (10 MV), while the skin-dose increases by only an additional ∼2.6% (all percent increases in skin dose are relative to Dmax). Conclusion: There is minimal increase in the entrance skin dose and minimal/no decrease in the dose rate of the Alberta longitudinal linac-MR system. There is even lower skin-dose increase at 10 MV. Funding: Alberta Innovates - Health Solutions (AIHS) Conflict of Interest: Fallone is a co-founder and CEO of MagnetTx Oncology Solutions (under discussions to license Alberta bi-planar linac MR for commercialization)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Backscatter dose effects for high atomic number materials being irradiated in the presence of a magnetic field: A Monte Carlo study for the MRI linac

Purpose: To quantify and explain the backscatter dose effects for clinically relevant high atomic number materials being irradiated in the presence of a 1.5 T transverse magnetic field. Methods: Interface effects were investigated using Monte Carlo simulation techniques. We used GPUMCD (v5.1) and GEANT4 (v10.1) for this purpose. GPUMCD is a commercial software written for the Elekta AB, MRI linac. Dose was scored using GPUMCD in cubic voxels of side 1 and 0.5 mm, in two different virtual phantoms of dimensions 20 × 20 × 20 cm and 5 × 5 × 13.3 cm, respectively. A photon beam was generated from a point 143.5 cm away from the isocenter with energy distribution sampled from a histogram representing the true Elekta, MRI linac photon spectrum. A slab of variable thickness and position containing either bone, aluminum, titanium, stainless steel, or one of the two different dental filling materials was inserted as an inhomogeneity in the 20 × 20 × 20 cm phantom. The 5 × 5 × 13.3 cm phantom was used as a clinical test case in order to explain the dose perturbation effects for a head and neck cancer patient. The back scatter dose factor (BSDF) was defined as the ratio of the doses at a given depth with and without the presence of the inhomogeneity. Backscattered electron fluence was calculated at the inhomogeneity interface using GEANT4. A 1.5 T magnetic field was applied perpendicular to the direction of the beam in both phantoms, identical to the geometry in the Elekta MRI linac. Results: With the application of a 1.5 T magnetic field, all the BSDF’s were reduced by 12%–47%, compared to the no magnetic field case. The corresponding backscattered electron fluence at the interface was also reduced by 45%–64%. The reduction in the BSDF at the interface, due to the application of the magnetic field, is manifested in a different manner for each material. In the case of bone, the dose drops at the interface contrary to the expected increase when no magnetic field is applied. In the case of aluminum, the dose at the interface is the same with and without the presence of the aluminum. For all of the other materials the dose increases at the interface. Conclusions: The reduction in dose at the interface, in the presence of the magnetic field, is directly related to the reduction in backscattered electron fluence. This reduction occurs due to two different reasons. First, the electron spectrum hitting the interface is changed when the magnetic field is turned on, which results in changes in the electron scattering probability. Second, some electrons that have curved trajectories due to the presence of the magnetic field are absorbed by the higher density side of the interface and no longer contribute to the backscattered electron fluence.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Finite boundary effects on the spherical Rayleigh–Taylor instability between viscous fluids

For the Rayleigh–Taylor unstable arrangement of a viscous fluid sphere embedded in a finite viscous fluid spherical shell with a rigid boundary and a radially directed acceleration, a dispersion relation is developed from a linear stability analysis using the method of normal modes. [Formula: see text] is the radially directed acceleration at the interface. ρ i denotes the density, μ i is the viscosity, and R i is the radius, where i = 1 is the inner sphere and i = 2 is the outer sphere. The dispersion relation is a function of the following dimensionless variables: viscosity ratio [Formula: see text], density ratio [Formula: see text], spherical harmonic mode n, [Formula: see text], [Formula: see text], and the dimensionless growth rate [Formula: see text], where σ is the exponential growth rate. We show that the boundedness provided by the outer spherical shell has a strong influence on the instability behavior, which is reflected not only in the modulation of the growth rate but also in the selection of the most unstable modes that are physically possible. This outer boundary effect is quantified by the relative magnitude of the radius ratio H. We find that when H is close to unity, lower order harmonics are excluded from becoming the most unstable within a vast region of the parameter space. In other words, the effect of H has precedence over the other controlling parameters d, B, and a wide range of s in establishing what the lowest most unstable mode can be. When H ~ 1, low order harmonics can become the most unstable only for s >> 1. However, in the limit when s → ∞, we show that the most unstable mode is n = 1 and derive the dispersion relation in this limit. The exclusion of most unstable low order harmonics caused by a finite outer boundary is not realized when the outer boundary extends beyond a certain threshold length-scale in which case all modes are equally possible depending on the value of B.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

SU-F-P-36: Automation of Linear Accelerator Star Shot Measurement with Advanced XML Scripting and Electronic Portal Imaging Device

Purpose: To verify a method used to automatically acquire jaw, MLC, collimator and couch star shots for a Varian TrueBeam linear accelerator utilizing Developer Mode and an Electronic Portal Imaging Device (EPID). Methods: An XML script was written to automate motion of the jaws, MLC, collimator and couch in TrueBeam Developer Mode (TBDM) to acquire star shot measurements. The XML script also dictates MV imaging parameters to facilitate automatic acquisition and recording of integrated EPID images. Since couch star shot measurements cannot be acquired using a combination of EPID and jaw/MLC collimation alone due to a fixed imager geometry, a method utilizing a 5mm wide steel ruler placed on the table and centered within a 15×15cm2 open field to produce a surrogate of the narrow field aperture was investigated. Four individual star shot measurements (X jaw, Y jaw, MLC and couch) were obtained using our proposed as well as traditional film-based method. Integrated EPID images and scanned measurement films were analyzed and compared. Results: Star shot (X jaw, Y jaw, MLC and couch) measurements were obtained in a single 5 minute delivery using the TBDM XML script method compared to 60 minutes for equivalent traditional film measurements. Analysis of the images and films demonstrated comparable isocentricity results, agreeing within 0.3mm of each other. Conclusion: The presented automatic approach of acquiring star shot measurements using TBDM and EPID has proven to be more efficient than the traditional film approach with equivalent results.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Detecting Thermally-Induced Spinodal Decomposition with Picosecond Ultrasonics in Cast Austenitic Stainless Steels

Destructive techniques to monitor nuclear reactor component health may not always be available during service, as they are time-consuming and often require pre-installed inspection coupons. Non-destructive evaluation (NDE) techniques can bridge this gap by rapidly identifying the state of mission-critical reactor components, via inference between NDE-measurable material properties and those of ultimate interest, such as ductility and toughness. Here, we demonstrate one such inference about the health of thermally aged cast austenitic stainless steels. Observations of surface acoustic wave peak (SAW) splitting correlate with spinodal decomposition-induced embrittlement as destructively measured by Charpy impact energy. Elastodynamic calculations and molecular dynamics simulations of the effects of spinodal decomposition on elastic moduli support that the new acoustic modes present are due to stiffening in the δ-ferrite domains. Finally, this discovery enables one to probe structure-property relationships in materials in a greatly accelerated manner, suggesting that similar inference methods can be used to determine material fitness-for-service, or to quickly uncover new structure-property relationships.

304-type stainless steel↗
DOE OSTI2023

Bridging microscale to macroscale mechanical property measurements of FeCrAl alloys by crystal plasticity modeling

FeCrAl alloys are candidates for accident tolerant fuel cladding of light water reactors. In this work, a microstructure- and temperature-dependent crystal plasticity model is employed to bridge microscale to macroscale mechanical property measurements of FeCrAl alloys. With the visco-plastic self-consistent (VPSC) polycrystal plasticity framework, a mechanism-based single crystal plasticity (MSCP) model adopts the Arrhenius type rate equation to describe the dependence of the critical resolved shear stress for dislocation slips on their temperature-dependent intrinsic frictional resistance and the microstructure-dependent irradiation hardening. The intrinsic frictional resistance associated with {110}<111> and {112}<111> slip systems were measured by in-situ micromechanical testing on unirradiated/irradiated samples at 25-500 °C. The irradiation hardening is estimated by the Bacon-Kocks-Scattergood (BKS) model with density and size of radiation-induced defects measured from microstructural characterization. Several features associated with thermo-mechanical behavior of unirradiated/irradiated polycrystalline FeCrAl alloys are captured. High density of deformation-induced dislocations and radiation-induced defects results in obvious hardening at room temperature, which is weakened at high temperature, and facilitates damage evolution during deformation. Moreover, both high temperature and radiation-induced defects, which facilitate dislocation multiplication, trigger large hardening rate. Finally, the proposed method together with application of accelerator-based ion irradiation technique is a surrogate approach to simulate neutron damage, improving the efficiency associated with evaluation of mechanical properties of FeCrAl alloys exposed to temperature, stress and radiation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A stochastic asymptotic-preserving scheme for a kinetic-fluid model for disperse two-phase flows with uncertainty

In this paper we consider a kinetic-fluid model for disperse two-phase flows with uncertainty. We propose a stochastic asymptotic-preserving (s-AP) scheme in the generalized polynomial chaos stochastic Galerkin (gPC-sG) framework, which allows the efficient computation of the problem in both kinetic and hydrodynamic regimes. The s-AP property is proved by deriving the equilibrium of the gPC version of the Fokker–Planck operator. The coefficient matrices that arise in a Helmholtz equation and a Poisson equation, essential ingredients of the algorithms, are proved to be positive definite under reasonable and mild assumptions. The computation of the gPC version of a translation operator that arises in the inversion of the Fokker–Planck operator is accelerated by a spectrally accurate splitting method. Numerical examples illustrate the s-AP property and the efficiency of the gPC-sG method in various asymptotic regimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Application of Geant4 Monte Carlo simulation in dose calculations for small radiosurgical fields

The Geant4 toolkit was used to develop a Monte Carlo (MC)-based engine for accurate dose calculations in small radiation field sizes. The Geant4 toolkit (version 10.1.p02) was used to simulate 6-MV photon beam of a Varian2100C linear accelerator that is being used for stereotactic radiosurgery (SRS) treatment with small radiation fields. Geometric models of 3 in-house designed radiosurgical divergent cones, with the diameters of their projections at the isocenter being 10, 20, and 30 mm, were simulated. The accuracy of the MC simulation technique was examined by reproducing several different simulated dosimetric parameters of the primary beams with the experimental data. The dose distributions are first checked for single beams for each cone, then standard multiple field (SMF) techniques are applied. A sample set of DICOM files from computed tomography (CT) scan imaging of a patient's head was converted to the Geant4 geometry format to implement MC-based engine for a clinical test. To validate the accuracy of the MC-based calculations for SMF arrangements, the isodose lines from MC simulation in water phantom were compared with the measured isodose lines using EBT3 Gafchromic film in Solid Water phantoms. Agreements between measured and simulated depth dose values and beam profiles for SRS cones were generally within 2%/2 mm. For output factors, the largest discrepancy was observed for 10 mm SRS cone, which was 1.7%. For SMF techniques, in SRS cones, the MC simulation and EBT3 Gafchromic film dosimetry were in acceptable agreement (5%/5 mm). Excellent agreement between the results of the MC-based and measured dose values for both single and SMF techniques in SRS cones indicates the ability of the Geant4 toolkit to be applied as the platform for treatment planning of advanced radiotherapy techniques.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

When and how to treat an IMRT patient on a second accelerator without replanning?

When a linear accelerator is unavailable for treatment, a clinical decision is imminent regarding whether a patient should be treated on a linear accelerator other than the machine the patient was scheduled on, or whether treatment should be postponed until the original Linac becomes available. This work investigates the feasibility of switching patients to different accelerators for intensity-modulated radiation therapy (IMRT). We have performed Monte Carlo simulations of photon beams from different Linac models and vendors. Prostate and head and neck (H&N) treatment plans for Siemens Primus, Primart, and Varian 21EX accelerators are studied in this work. Dose distributions for given plans are recalculated using different beam data with the same nominal energy from different Linacs. We have compared dose-volume histograms (DVHs) and the maximum, the minimum, and the mean doses to the target and critical structures because of switching accelerators. In the process of switching a treatment plan to a different accelerator, issues exist, including optimum penumbra compensation, dose distribution at the boundary of target and critical structures, and multileaf collimator (MLC) leaf-width effects, which need to be considered and verified with measurements. Our Monte Carlo simulation results confirm that, for the cases we tested, the dose received by 95% of the planning target volume differs by 0.2% to 1.5% between Siemens Primus and Varian 21EX Linacs. The discrepancy is within our clinical acceptance criteria of 3% for IMRT treatments. In making the final decision on whether to switch machines or not, the tumor control probabilities (TCPs) based on a linear-quadratic model are compared. Based on the analyses performed in this work, it is therapeutically more beneficial to switch a patient to a different machine than to postpone a treatment until the original machine is available, especially for fast-growing tumors such as H&N cancers.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Cyberknife stereotactic radiosurgery and radiation therapy treatment planning system

CyberKnife is an image-guided stereotactical dose delivery system designed for both focal irradiation and radiation therapy (SRT). Focal irradiation refers the use of many small beams to deliver highly focus dose to a small target region in a few fractions. The system consists of a 6-MV linac mounted to a robotic arm, coupled with a digital x-ray imaging system. The radiation dose is delivered using many beams oriented at a number of defined or nodal positions around the patients. The CyberKnife can be used for both intracranial and extracranial treaments unlike the Gamma Knife which is limited to intracranial cases. Multiplan (Accuray Inc., Sunnyvale, CA) is the treatment planning system developed to cooperate with this accurate and versatile SRS and SRT system, and exploit the full function of Cyberknife in high-precision radiosurgery and therapy. Optimized inverse treatment plan can be achieved by fine-tuning contours and planning parameters. Precision is the newest version of Cyberknife treatment planning system (TPS) and an upgrade to Multiplan. It offers several new features such as Monte Carlo for multileaf collimator (MLC) and retreatment for other modalities that added more support for the Cyberknife system. The Cybeknife TPS is an easy-to-use and versatile inverse planning platform, suitable for stereotactic radiosurgery and radiation therapy. The knowledge and experience of the planner in this TPS is essential to improve the quality of patient care.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Use of high throughput screening methods to study dual-functional crosslinkable latexes

Herein, structure-formulation-property relationships for crosslinkable core-shell latexes were studied initially using high throughput screening methods and then using conventional experimental methods to determine optimum coating formulations. Two approaches that are used within coatings technology to improve sustainability are reduction in volatile organic compounds (VOC) and reduction in energy needed to cure coatings. Hybrid crosslinkable core-shell latexes have shown potential in meeting these challenges where film properties provided by particle coalescence are not sufficient and chemical crosslinking is needed. However, with numerous parameters involved such as latex particle architecture, nature and amount of crosslinker, and curing conditions, the screening of formulations via conventional coating testing methods becomes laborious and time-consuming. The results from high-throughput dye extraction and puncture testing were compared to data from conventional testing methods such as chemical resistance (MEK double rubs), pendulum hardness, and tensile testing to identify correlations. The dye extraction results have shown a strong correlation to solvent resistance and pendulum hardness data whereas toughness from puncture testing data correlated to tensile testing. Both high throughput dye extraction and puncture testing methods can be used for the accelerated screening of crosslinkable coating formulations to optimize curing parameters to achieve the best coating performance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

NEML2: An efficient and modular multiphysics constitutive modeling library for hybrid computing environments

This paper presents NEML2, an open-source, high-performance library developed for constitutive material modeling, designed to support the flexible and modular development of models for complex material behavior. Building on the foundational structure of its predecessor, NEML, the NEML2 library introduces significant improvements, including enhanced vectorization, automatic differentiation, and seamless integration with PyTorch, facilitating the application of machine learning techniques in material simulations. NEML2 provides a C++ backend with Python bindings, enabling users to create custom material models that can be executed efficiently on both CPU and GPU platforms. The library also supports coupling with Multiphysics simulation frameworks like MOOSE, making it suitable for realistic simulations involving coupled physical processes. Rigorous quality assurance through unit and regression testing ensures the reliability of results, while the extensible, user-friendly design encourages collaboration and reproducibility across the scientific community. This paper provides an overview of NEML2’s architecture, core features, and applications, highlighting its impact on accelerating material qualification and advancing computational methods in materials science.

GPU↗