Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “SIMULATION METHODS”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 865 records · Page 48

SU-E-J-154: Image Quality Assessment of Contrast-Enhanced 4D-CT for Pancreatic Adenocarcinoma in Radiotherapy Simulation

Purpose: This study presents quantitative and qualitative assessment of the image qualities in contrast-enhanced (CE) 3D-CT, 4D-CT and CE 4D-CT to identify feasibility for replacing the clinical standard simulation with a single CE 4D-CT for pancreatic adenocarcinoma (PDA) in radiotherapy simulation. Methods: Ten PDA patients were enrolled and underwent three CT scans: a clinical standard pair of CE 3D-CT immediately followed by a 4D-CT, and a CE 4D-CT one week later. Physicians qualitatively evaluated the general image quality and regional vessel definitions and gave a score from 1 to 5. Next, physicians delineated the contours of the tumor (T) and the normal pancreatic parenchyma (P) on the three CTs (CE 3D-CT, 50% phase for 4D-CT and CE 4D-CT), then high density areas were automatically removed by thresholding at 500 HU and morphological operations. The pancreatic tumor contrast-to-noise ratio (CNR), signal-tonoise ratio (SNR) and conspicuity (C, absolute difference of mean enhancement levels in P and T) were computed to quantitatively assess image quality. The Wilcoxon rank sum test was used to compare these quantities. Results: In qualitative evaluations, CE 3D-CT and CE 4D-CT scored equivalently (4.4±0.4 and 4.3±0.4) and both were significantly better than 4D-CT (3.1±0.6). In quantitative evaluations, the C values were higher in CE 4D-CT (28±19 HU, p=0.19 and 0.17) than the clinical standard pair of CE 3D-CT and 4D-CT (17±12 and 16±17 HU, p=0.65). In CE 3D-CT and CE 4D-CT, mean CNR (1.8±1.4 and 1.8±1.7, p=0.94) and mean SNR (5.8±2.6 and 5.5±3.2, p=0.71) both were higher than 4D-CT (CNR: 1.1±1.3, p<0.3; SNR: 3.3±2.1, p<0.1). The absolute enhancement levels for T and P were higher in CE 4D-CT (87, 82 HU) than in CE 3D-CT (60, 56) and 4DCT (53, 70). Conclusions: The individually optimized CE 4D-CT is feasible and achieved comparable image qualities to the clinical standard simulation. This study was supported in part by Philips Healthcare.

60 APPLIED LIFE SCIENCES↗

The PAC-MAN model: Benchmark case for linear acoustics in computational physics

Benchmark cases in the field of computational physics, on the one hand, have to contain a certain complexity to test numerical edge cases and, on the other hand, require the existence of an analytical solution, because an analytical solution allows the exact quantification of the accuracy of a numerical simulation method. This dilemma causes a need for analytical sound field formulations of complex acoustic problems. A well known example for such a benchmark case for harmonic linear acoustics is the “Cat's Eye model”, which describes the three-dimensional sound field radiated from a sphere with a missing octant analytically. In this paper, a benchmark case for two-dimensional (2D) harmonic linear acoustic problems, viz., the “PAC-MAN model”, is proposed. The PAC-MAN model describes the radiated and scattered sound field around an infinitely long cylinder with a cut out sector of variable angular width. While the analytical calculation of the 2D sound field allows different angular cut-out widths and arbitrarily positioned line sources, the computational cost associated with the solution of this problem is similar to a 1D problem because of a modal formulation of the sound field in the PAC-MAN model. - Highlights: • A benchmark case for 2D harmonic linear acoustic problems is proposed. • The PAC-MAN geometry is used as emitter/scatterer in this benchmark. • An analytic formulation of radiated and scattered sound is derived. • Line and disk sources, plane waves, and surface vibrations are considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multi-scale simulation of the stability and diffusion of lithium in the presence of a 90° partial dislocation in silicon

The stable positions, binding energies, and dynamic properties of Li impurity in the presence of a 90° partial dislocation in Si have been studied by using the multi-scale simulation method. The corresponding results are compared with the defect-free Si crystal in order to reflect how the dislocation defect affects the performances of Li-ion batteries (LIBs) at the atomic level. It is found that the inserted Li atom in the dislocation core and nearest regions is more stable, since the binding energies are 0.13 eV to 0.52 eV larger than the bulk Si. Moreover, it is easier for Li atom to diffuse into those defect areas and harder to diffuse out. Thus, Li dopant may tend to congregate in the dislocation core and nearest regions. On the other side, the 90° partial dislocation can glide in the (111) plane accompanied by the diffusion of Li impurity along the pentagon ring of core. In addition, the spacious heptagon ring of dislocation core can lower the migration barrier of Li atom from 0.63 eV to 0.34 eV, which will enhance the motion of the dopant. Therefore, the presence of 90° partial dislocations may provide a fast and favorable diffusion path for the congregated Li impurity, which finally facilitates the lithiation of LIBs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multi-scale simulation of lithium diffusion in the presence of a 30° partial dislocation and stacking fault in Si

The multi-scale simulation method is employed to investigate how defects affect the performances of Li-ion batteries (LIBs). The stable positions, binding energies and dynamics properties of Li impurity in Si with a 30° partial dislocation and stacking fault (SF) have been studied in comparison with the ideal crystal. It is found that the most table position is the tetrahedral (T{sub d}) site and the diffusion barrier is 0.63 eV in bulk Si. In the 30° partial dislocation core and SF region, the most stable positions are at the centers of the octagons (Oct-A and Oct-B) and pentahedron (site S), respectively. In addition, Li dopant may tend to congregate in these defects. The motion of Li along the dislocation core are carried out by the transport among the Oct-A (Oct-B) sites with the barrier of 1.93 eV (1.12 eV). In the SF region, the diffusion barrier of Li is 0.91 eV. These two types of defects may retard the fast migration of Li dopant that is finally trapped by them. Thus, the presence of the 30° partial dislocation and SF may deactivate the Li impurity and lead to low rate capability of LIB.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Experimental quantification of “hardenability” of 2195 and 2050 Al-Li alloys by using cold-rolled sheets

Highlights: • An experimental simulation method for intuitive “hardenability” evaluation. • With increasing the distance from the quenching end, the strength of 2050 alloy lowers more slowly than that of 2195 alloy, indicating its better “hardenability”. • At the location far away from the quenching end, lenticular-shaped phases form within grains, which impede T1 precipitation at the same local location during the following aging process. • More intra-granular lenticular-shaped phases in 2195 Al-Li alloy corresponds to its lower “hardenability”. - Abstract: To effectively and intuitively evaluate the “hardenability” during the design of new heat-treatable Al alloys, an experimental evaluation method by using cold-rolled thin sheets was proposed, which combined end-quenching with tensile test after aging, and eliminated the effect of different original structure of thick plate through-thickness. The “hardenability” of 2050 and 2195 Al-Li alloys was then intuitively characterized by their strength lowering as a function of distance away from the quenching end after T8-aging following end-quenching. As the distance is increased, the strength of the 2050 Al-Li alloy lowers more slowly than that of the 2195 Al-Li alloy, indicating a better “hardenability” of the 2050 Al-Li alloy. At the location with a certain distance away from the quenching end, in addition to the Cu-rich secondary phases at the grain boundary, lenticular-shaped Cu-containing secondary phases also form within grains during the end quenching process, which impede the precipitation of T1 (Al{sub 2}CuLi) phase at the same local location during the following aging process. More importantly, the number of the intra-granular lenticular-shaped phases in the 2195 Al-Li alloy is much more than that in the 2050 Al-Li alloy, which contributes to a less “hardenability” of the 2195 Al-Li alloy.

36 MATERIALS SCIENCE↗

SU-E-T-342: Use of Patient Geometry Measurements to Predict Dosimetric Gain with VMAT Over 3D for Chestwall and Regional Nodal Radiation

Purpose: To predict the dosimetric gain of VMAT over 3D for the treatment ofchestwall/IMN/supraclavicular nodes using geometric parameters acquired during simulation Methods: CT scans for 20 left and 20 right sided patients were retrospectively analyzed toobtain percent ipsilateral lung volume included in the PWT and supraclavicular fields, central lung depth (CLD), maximum lung depth (MLD), separation, chestwall concavity (defined here as the product of CLD and separation) and the maximum heart depth (MHD). VMAT, PWT and P/E plans were done for each case. The ipsilateral lung V20 Gy and mean, total lung V20 Gy and mean, heart V25 Gy and mean were noted for each plan. Correlation coefficients were obtained and linear regression models were built using data from the above training set of patients and then tested on 4 new patients. Results: The decrease in ipsilateral lung V20 Gy, total lung V20 Gy, ipsilateral lung mean and total lung mean with VMAT over PWT significantly (p<0.05) correlated with the percent volume of ipsilateral lung included in the PWT and supraclavicular fields with correlation coefficient values of r = 0.83, r = 0.77, r = 0.78 and r = 0.75 respectively. Significant correlations were also found between MHD and the decrease in heart V25 Gy and mean of r = 0.77 and r = 0.67 respectively. Dosimetric improvement with VMAT over P/E plans showed no correlation to any of the geometric parameters investigated in this study. The dosimetric gain predicted for the 4 test cases by the linear regression models given their respective percent ipsilateral lung volumes fell within the 95% confidence intervals around the best regression fit. Conclusion: The percent ipsilateral lung volume appears to be a strong predictor of the dosimetric gain on using VMAT over PWT apriori.

60 APPLIED LIFE SCIENCES↗

Strategies for automatic online treatment plan reoptimization using clinical treatment planning system: A planning parameters study

Purpose: Adaptive radiation therapy for prostate cancer using online reoptimization provides an improved control of interfractional anatomy variations. However, the clinical implementation of online reoptimization is currently limited by the low efficiency of current strategies and the difficulties associated with integration into the current treatment planning system. This study investigates the strategies for performing fast (∼2 min) automatic online reoptimization with a clinical fluence-map-based treatment planning system; and explores the performance with different input parameters settings: dose-volume histogram (DVH) objective settings, starting stage, and iteration number (in the context of real time planning).Methods: Simulated treatments of 10 patients were reoptimized daily for the first week of treatment (5 fractions) using 12 different combinations of optimization strategies. Options for objective settings included guideline-based RTOG objectives, patient-specific objectives based on anatomy on the planning CT, and daily-CBCT anatomy-based objectives adapted from planning CT objectives. Options for starting stages involved starting reoptimization with and without the original plan's fluence map. Options for iteration numbers were 50 and 100. The adapted plans were then analyzed by statistical modeling, and compared both in terms of dosimetry and delivery efficiency.Results: All online reoptimized plans were finished within ∼2 min with excellent coverage and conformity to the daily target. The three input parameters, i.e., DVH objectives, starting stage, and iteration number, contributed to the outcome of optimization nearly independently. Patient-specific objectives generally provided better OAR sparing compared to guideline-based objectives. The benefit in high-dose sparing from incorporating daily anatomy into objective settings was positively correlated with the relative change in OAR volumes from planning CT to daily CBCT. The use of the original plan fluence map as the starting stage reduced OAR dose at the mid-dose region, but increased the monitor units by 17%. Differences of only 2cc or less in OAR V50%/V70Gy/V76Gy were observed between 100 and 50 iterations.Conclusions: It is feasible to perform automatic online reoptimization in ∼2 min using a clinical treatment planning system. Selecting optimal sets of input parameters is the key to achieving high quality reoptimized plans, and should be based on the individual patient's daily anatomy, delivery efficiency, and time allowed for plan adaptation.

61 RADIATION PROTECTION AND DOSIMETRY↗

SU-E-J-238: First-Order Approximation of Time-Resolved 4DMRI From Cine 2DMRI and Respiratory-Correlated 4DMRI

Purpose: Cine 2DMRI is useful in MR-guided radiotherapy but it lacks volumetric information. We explore the feasibility of estimating timeresolved (TR) 4DMRI based on cine 2DMRI and respiratory-correlated (RC) 4DMRI though simulation. Methods: We hypothesize that a volumetric image during free breathing can be approximated by interpolation among 3DMRI image sets generated from a RC-4DMRI. Two patients’ RC-4DMRI with 4 or 5 phases were used to generate additional 3DMRI by interpolation. For each patient, six libraries were created to have total 5-to-35 3DMRI images by 0–6 equi-spaced tri-linear interpolation between adjacent and full-inhalation/full-exhalation phases. Sagittal cine 2DMRI were generated from reference 3DMRIs created from separate, unique interpolations from the original RC-4DMRI. To test if accurate 3DMRI could be generated through rigid registration of the cine 2DMRI to the 3DMRI libraries, each sagittal 2DMRI was registered to sagittal cuts in the same location in the 3DMRI within each library to identify the two best matches: one with greater lung volume and one with smaller. A final interpolation between the corresponding 3DMRI was then performed to produce the first-order-approximation (FOA) 3DMRI. The quality and performance of the FOA as a function of library size was assessed using both the difference in lung volume and average voxel intensity between the FOA and the reference 3DMRI. Results: The discrepancy between the FOA and reference 3DMRI decreases as the library size increases. The 3D lung volume difference decreases from 5–15% to 1–2% as the library size increases from 5 to 35 image sets. The average difference in lung voxel intensity decreases from 7–8 to 5–6 with the lung intensity being 0–135. Conclusion: This study indicates that the quality of FOA 3DMRI improves with increasing 3DMRI library size. On-going investigations will test this approach using actual cine 2DMRI and introduce a higher order approximation for improvements. This study is in part supported by NIH (U54CA137788 and U54CA132378)

60 APPLIED LIFE SCIENCES↗

SU-F-T-496: An Investigation of Two Novel Devices for Testing Linac Clearance During CT Simulation

Purpose: This work’s objective is to determine the efficacy of two newly patented devices termed the Mor-O rings, Mark1 and Mark2, developed to predict collisions between the patient and a linac at the time of CT simulation. Methods: Mark1: A ring with an inner radius equal to the distance between the isocenter and the nearest portion of a linac head(diso) was made. This is mounted to a stand that allows vertical repositioning. The ring is placed around the patient on the CT table and aligned with isocenter. The patient is moved through the ring. If the ring touches the patient, a collision is predicted. To test this device, predicted collisions were marked on a phantom. The phantom was then repositioned on the linac table where the collisions were verified. Mark2: An arc with the radius diso was created with a re-locatable half-linac head wire-frame. The Mark2 is positioned in the same way as the Mark1 but can additionally mimic couch and gantry angulations. The Mark2 was tested with a volunteer using multiple couch, gantry and isocenter positions. The volunteer was then repositioned on the linac table to verify the angles of collisions. Results: Mark1: One isocenter out of ten showed negative clearance (0.9mm) on the linac table. All other collisions were predicted with 1 to 36mm of additional clearance. Mark2: All collisions were prevented with an additional 1.3 to 14.8 degrees of clearance. Conclusion: The Mark1 prototype is able to predict all collisions when no couch angulation is used. This device takes less than a minute to setup and is simple to use. The Mark2, when testing beam geometries used for noncoplanar SBRT, was able to prevent all collisions with 1.3 to 14.8 degrees additional clearance. Improvements in construction for both devices could increase accuracy and usability. Andrew Morrow owns Morrow Physics, LLC and Brian Massingill owns Spur Physics, LLC. We are both listed on the patent for the devices investigated in this work (patent 9220922). Our current employer, Baylor Scott and White, is also on the patent.

60 APPLIED LIFE SCIENCES↗

Characterizing Detailed Grain Shape and Size Distribution Properties of Lunar Regolith

Introduction: As the nation prepares to return to the Moon, there is an increasing need for testing tools, instruments, and equipment in simulated environments on Earth to ensure successful operations during lunar missions. Regolith will affect all aspects of future lunar missions, from plume interactions during landing to space suit and tool design [1]. Because of this, it is important to understand the grain shape and size properties of lunar regolith and how those influence regolith behavior in order to prepare for these missions. This knowledge is also vital to create more accurate lunar regolith simulants for testing equipment in a lunar environment. While particle size analyses have been performed on most Apollo soils using simple sieving, shape has only been crudely addressed [2]. This work analyzes 4 lunar regolith samples to provide a better understanding of these size and shape parameters and will provide a more accurate baseline of data to create high-fidelity lunar regolith simulants. Methods: New technologies exist today that are capable of measuring size and shape simultaneously for hundreds of thousands of particles in a single measurement. We conducted a rigorous analysis of the particle size distribution (PSD) as well as the size-dependent 2D and 3D shape parameters of lunar regolith samples of different compositions and maturity levels. This analysis was done using a Microtrac SYNC which provides a unique combination of tri-laser diffraction and Dynamic Image Analysis (DIA). Sample Selection. Four regolith samples were selected for analysis based on maturity level and lunar terrain type: • 10084 – Mature high-Ti mare regolith • 15601 – Immature low-Ti mare regolith • 64501 – Mature highland regolith • 67461 – Immature highland regolith Sample Analysis. After receiving the samples, each sample was imaged with an optical microscope (Figure 1). To obtain 2D and 3D particle size and shape, 0.1 g of each sample was then added to the SYNC for analysis, which outputs more than 30 size and shape parameters for each individual grain as well as the complete size distribution from 0.01-2000 μm by blending laser diffraction and DIA together. For the 0.1 g sample masses requested, ~100,000 grains per sample were captured by DIA. Results: From the PSD analysis, it can be seen that the average particle size of 10084 is ~24.5 µm which is much smaller than the average particle size of the Apollo sample collection (~72 µm) [3], while the average particle size of samples 15601, 64501, and 67461 are larger than the Apollo sample average at ~106 µm, ~103 µm, and ~118.5 µm respectively. The size and shape measurements for the samples output ~30 parameters, four of which were focused on for this study: sphericity, aspect ratio, roundness, and concavity (Figure 3). However, after analyzing the plots it was found that only sphericity and aspect ratio showed differences between the samples. These two parameters are measured on a scale from 0 to 1, with 1 being a perfect sphere with equal dimensions. The results show that the sphericity values are slightly high-er for the mature samples 10084 and 64501 (~0.96) than they are for samples 15601 and 67461 (~0.95) (Figure 4). The aspect ratio values are slightly lower for samples 64501 (~0.7) and 67461 (~0.74) than they are for samples 10084 (~0.76) and 15601 (~0.8) (Figure 5). Discussion: Mature regoliths are those that have been exposed to micrometeorite and solar wind bombardment for long periods of time, breaking up particles and causing them to become more rounded [4]. Therefore, the smaller particle sizes and higher sphericity values for samples 10084 and 64501 are expected due to their higher maturity level compared to 15601 and 67461. However, the aspect ratio values are not dependent on maturity and are instead dependent on terrain type. The lower aspect ratio values for the high-land samples is potentially due to the higher plagioclase content, which occurs in elongated particles and does not break down as easily as the pyroxenes or olivines that are present in the mare. Conclusion and Future Work: The results of this work provide a baseline of high-quality data that will contribute to the creation of high-fidelity lunar simulants and will greatly benefit NASA’s efforts of establishing a human presence on the Moon. Future work includes performing unsupervised image classification on the ~105 particle images per sample in order to identify different classes of grains. These grain classes can then be linked to detailed shape properties, and the relative abundance of each class in the samples can be compared. Acknowledgments: We would like to thank the Extraterrestrial Materials Analysis Group (ExMAG) and the Astromaterials Allocation Review Board (AARB) for allocating lunar regolith samples 10084,9010, 15601,365, 64501,249, and 67461,171 for this work. References: [1] Taylor, L. A. et al. (2005) AIAA #2510. [2] Katagiri et al. (2015) ASCE. [3] Carrier III, W. D. (2005) Lunar Geotech Institute Tech Report. [4] McKay, D. S. et al. (1991) The Lunar Sourcebook, Chapter 7.

S R Deitrick↗

Acoustically induced slip in sheared granular layers: Application to dynamic earthquake triggering: TRIGGERED SLIP IN SHEARED GRANULAR GOUGE

A fundamental mystery in earthquake physics is “how can an earthquake be triggered by distant seismic sources?” We use discrete element method simulations of a granular layer, during stick slip, that is subject to transient vibrational excitation to gain further insight into the physics of dynamic earthquake triggering. We also observe delayed triggering of slip in the granular gouge, using Coulomb friction law for grains interaction. We find that at a critical vibrational amplitude (strain) there is an abrupt transition from negligible time-advanced slip (clock advance) to full clock advance; i.e., transient vibration and triggered slip are simultaneous. Moreover, the critical strain is of order 10 -6 , similar to observations in the laboratory and in Earth. The transition is related to frictional weakening of the granular layer due to a dramatic decrease in coordination number and the weakening of the contact force network. Associated with this frictional weakening is a pronounced decrease in the elastic modulus of the layer. The study has important implications for mechanisms of triggered earthquakes and induced seismic events and points out the underlying processes in response of the fault gouge to dynamic transient stresses.

58 GEOSCIENCES↗

Tailored Graphene Micropatterns by Wafer-Scale Direct Transfer for Flexible Chemical Sensor Platform

2D materials, such as graphene, exhibit great potential as functional materials for numerous novel applications due to their excellent properties. The grafting of conventional micropatterning techniques on new types of electronic devices is required to fully utilize the unique nature of graphene. However, the conventional lithography and polymer-supported transfer methods often induce the contamination and damage of the graphene surface due to polymer residues and harsh wet-transfer conditions. In this work, a novel strategy to obtain micropatterned graphene on polymer substrates using a direct curing process is demonstrated. Employing this method, entirely flexible, transparent, well-defined self-activated graphene sensor arrays, capable of gas discrimination without external heating, are fabricated on 4 in. wafer-scale substrates. Finite element method simulations show the potential of this patterning technique to maximize the performance of the sensor devices when the active channels of the 2D material are suspended and nanoscaled. This study contributes considerably to the development of flexible functional electronic devices based on 2D materials.

2D materials, Graphene, Microscale patterning, Che↗

Topological Spin Textures in an Insulating van der Waals Ferromagnet

Generation and control of topological spin textures constitutes one of the most exciting challenges of modern spintronics given their potential applications in information storage technologies. Of particular interest are magnetic insulators, which due to low damping, absence of Joule heating and reduced dissipation can provide energy-efficient spin-textures platform. Here, it is demonstrated that the interplay between sample thickness, external magnetic fields, and optical excitations can generate a prolific paramount of spin textures, and their coexistence in insulating CrBr 3 van der Waals (vdW) ferromagnets. Using high-resolution magnetic force microscopy and large-scale micromagnetic simulation methods, the existence of a large region in T-B phase diagram is demonstrated where different stripe domains, skyrmion crystals, and magnetic domains exist and can be intrinsically selected or transformed to each-other via a phase-switch mechanism. Lorentz transmission electron microscopy unveils the mixed chirality of the magnetic textures that are of Bloch-type at given conditions but can be further manipulated into Néel-type or hybrid-type via thickness-engineering. The topological phase transformation between the different magnetic objects can be further inspected by standard photoluminescence optical probes resolved by circular polarization indicative of an existence of exciton-skyrmion coupling mechanism. The findings identify vdW magnetic insulators as a promising framework of materials for the manipulation and generation of highly ordered skyrmion lattices relevant for device integration at the atomic level.

36 MATERIALS SCIENCE↗

Strength anisotropy of granular material consisting of perfectly round particles

Abstract The strength anisotropy of granular materials deposited under gravity has mostly been attributed to elongated particles' tendency to align long axes along the bedding plane direction. However, recent experiments on near‐spherical glass beads, for which preferred particle alignment is inapplicable, have exhibited surprisingly strong strength anisotropy. This study tests the hypothesis that certain amount of fabric anisotropy caused by the anisotropic stress during deposition under gravity can be locked in a circular‐particle deposit. Such locked‐in fabric anisotropy can withstand isotropic consolidation and leads to significant strength anisotropy. 2D discrete element method simulations of direct shear tests on circular‐particle deposits are conducted in this study, allowing for the monitoring of both stress and fabric. Simulations on both monodispersed and polydispersed circular‐particle samples generated under downward gravitational acceleration exhibit clear anisotropy in shear strength, thereby proving the hypothesis. When using contact normal‐based and void‐based fabric tensors to quantify fabric anisotropy in the material, we find that the intensity of anisotropy is discernible but low prior to shearing and is dependent on the consolidation process and the dispersity of the sample. The fact that samples with very low anisotropy intensity measurements still exhibit fairly strong strength anisotropy suggests that current typical contact normal‐based and void‐based second‐order fabric tensor formulations may not be very effective in reflecting the anisotropic peak shear strength of granular materials. Copyright © 2017 John Wiley & Sons, Ltd.

Wang, Rui↗

A novel digital lifecycle for Material‐Process‐Microstructure‐Performance relationships of thermoplastic olefins foams manufactured via supercritical fluid assisted foam injection molding

Abstract This research significantly enhances the applicability of thermoplastic olefins (TPOs) in the automotive industry using supercritical N 2 as a physical foaming agent, effectively addressing the limitations of traditional chemical agents. It merges experimental results with simulations to establish detailed material‐process‐microstructure‐performance (MP2) relationships, targeting 5–20% weight reductions. This innovative approach labeled digital lifecycle (DLC) helps accurately predict tensile, flexural, and impact properties based on the foam microstructure, along with experimentally demonstrating improved paintability. The study combines process simulations with finite element models to develop a comprehensive digital model for accurately predicting mechanical properties. Our findings demonstrate a strong correlation between simulated and experimental data, with about a 5% error across various weight reduction targets, marking significant improvements over existing analytical models. This research highlights the efficacy of physical foaming agents in TPO enhancement and emphasizes the importance of integrating experimental and simulation methods to capture the underlying foaming mechanism to establish material‐process‐microstructure‐performance (MP2) relationships. Highlights Establishes a material‐process‐microstructure‐performance (MP2) for TPO foams Sustainably produces TPO foams using supercritical (ScF) N 2 with 20% lightweighting Shows enhanced paintability for TPO foam improved surface aesthetics Digital lifecycle (DLC) that predicts both foam microstructure and properties DLC maps process effects & microstructure onto FEA mesh for precise prediction

Engineering↗

Resonant soft X-ray scattering in polymer science

Resonant soft X-ray scattering (RSoXS) is an emerging, powerful technique to probe the nano-to-mesoscale structure of polymers and other molecules. It joins together small-angle X-ray scattering (a statistical nanoprobe) with X-ray spectroscopy that brings with it unique chemical and bond-orientation sensitivity. Through over a decade of discovery and development, RSoXS is moving from a niche technique applied to organic electronic thin films to a mature tool applicable to a plethora of polymeric and molecular systems, encompassing new modalities, analyses, and simulation methods. This development promises to deliver increasingly quantitative answers to challenging questions in polymer science as well as expand its usefulness to complementary fields. Here, this review presents a full synopsis of the technique, including background on the theoretical underpinnings, measurement best practices, and examples of recent RSoXS applications and discoveries provided here to accelerate the transition to a broader range of soft matter and polymeric fields.

36 MATERIALS SCIENCE↗

Multiscale Modeling in the Clinic: Drug Design and Development

A wide range of length and time scales are relevant to pharmacology, especially in drug development, drug design and drug delivery. Therefore, multi-scale computational modeling and simulation methods and paradigms that advance the linkage of phenomena occurring at these multiple scales have become increasingly important. Multi-scale approaches present in silico opportunities to advance laboratory research to bedside clinical applications in pharmaceuticals research. This is achievable through the capability of modeling to reveal phenomena occurring across multiple spatial and temporal scales, which are not otherwise readily accessible to experimentation. The resultant models, when validated, are capable of making testable predictions to guide drug design and delivery. In this review we describe the goals, methods, and opportunities of multi-scale modeling in drug design and development. We demonstrate the impact of multiple scales of modeling in this field. We indicate the common mathematical techniques employed for multi-scale modeling approaches used in pharmacology and present several examples illustrating the current state-of-the-art regarding drug development for: Excitable Systems (Heart); Cancer (Metastasis and Differentiation); Cancer (Angiogenesis and Drug Targeting); Metabolic Disorders; and Inflammation and Sepsis. We conclude with a focus on barriers to successful clinical translation of drug development, drug design and drug delivery multi-scale models.

Clancy, Colleen E.↗