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At least 1,369 records · Page 76

Generation and characterization of carbon fiber microstructure in atomistic simulations

A clear understanding of carbon fiber (CF) microstructure is necessary for the development of high strength CFs. Here, we present an atomistic approach for generating and characterizing realistic mi- crostructures of CFs. Large-scale reactive molecular dynamics simulations are used to generate a set of distinct CF microstructures. Comprehensive characterization of the simulated microstructures is enabled by the development of a suite of computational structural analysis tools capable of evaluation of hy- bridization states of carbon atoms, populations and orientations of individual carbon rings, degree of graphitization, and pore size distribution. The calculation of X-ray diffraction profiles provides a direct link between the structural features of simulated samples and experimental data available for CFs. The CF generation algorithm is shown to produce microstructures with experimental densities and with structural characteristics matching those of PAN-based CFs. The key structural features affecting the properties of CFs, such as the relative fractions of graphitic, turbostratic and amorphous micro- constituents, degree of alignment, pore size distributions, and chemical cross-linking can be effectively controlled in simulations, thus enabling efficient exploration of structureeproperties relationships in CFs. The capabilities of the developed approach are illustrated by performing computational analysis of the mechanical deformation and fracture of CFs under axial tensile loading.

36 MATERIALS SCIENCE↗

A modular GUI-based program for genetic algorithm-based feedback-assisted wavefront shaping

Abstract We have developed a modular graphical user interface (GUI)-based program for use in genetic algorithm-based feedback-assisted wavefront shaping. The program uses a class-based structure to separate out the universal modules (e.g. GUI, multithreading, optimization algorithms) and hardware-specific modules (e.g. code for different SLMs and cameras). This modular design makes the program easily adaptable to a wide range of lab equipment, while providing easy access to a GUI, multithreading, and three optimization algorithms (phase-stepping, simple genetic, and microgenetic).

97 MATHEMATICS AND COMPUTING↗

Control over structure-specific flexibility improves anatomical accuracy for point-based deformable registration in bladder cancer radiotherapy

Purpose: Future developments in image guided adaptive radiotherapy (IGART) for bladder cancer require accurate deformable image registration techniques for the precise assessment of tumor and bladder motion and deformation that occur as a result of large bladder volume changes during the course of radiotherapy treatment. The aim was to employ an extended version of a point-based deformable registration algorithm that allows control over tissue-specific flexibility in combination with the authors' unique patient dataset, in order to overcome two major challenges of bladder cancer registration, i.e., the difficulty in accounting for the difference in flexibility between the bladder wall and tumor and the lack of visible anatomical landmarks for validation. Methods: The registration algorithm used in the current study is an extension of the symmetric-thin plate splines-robust point matching (S-TPS-RPM) algorithm, a symmetric feature-based registration method. The S-TPS-RPM algorithm has been previously extended to allow control over the degree of flexibility of different structures via a weight parameter. The extended weighted S-TPS-RPM algorithm was tested and validated on CT data (planning- and four to five repeat-CTs) of five urinary bladder cancer patients who received lipiodol injections before radiotherapy. The performance of the weighted S-TPS-RPM method, applied to bladder and tumor structures simultaneously, was compared with a previous version of the S-TPS-RPM algorithm applied to bladder wall structure alone and with a simultaneous nonweighted S-TPS-RPM registration of the bladder and tumor structures. Performance was assessed in terms of anatomical and geometric accuracy. The anatomical accuracy was calculated as the residual distance error (RDE) of the lipiodol markers and the geometric accuracy was determined by the surface distance, surface coverage, and inverse consistency errors. Optimal parameter values for the flexibility and bladder weight parameters were determined for the weighted S-TPS-RPM. Results: The weighted S-TPS-RPM registration algorithm with optimal parameters significantly improved the anatomical accuracy as compared to S-TPS-RPM registration of the bladder alone and reduced the range of the anatomical errors by half as compared with the simultaneous nonweighted S-TPS-RPM registration of the bladder and tumor structures. The weighted algorithm reduced the RDE range of lipiodol markers from 0.9-14 mm after rigid bone match to 0.9-4.0 mm, compared to a range of 1.1-9.1 mm with S-TPS-RPM of bladder alone and 0.9-9.4 mm for simultaneous nonweighted registration. All registration methods resulted in good geometric accuracy on the bladder; average error values were all below 1.2 mm. Conclusions: The weighted S-TPS-RPM registration algorithm with additional weight parameter allowed indirect control over structure-specific flexibility in multistructure registrations of bladder and bladder tumor, enabling anatomically coherent registrations. The availability of an anatomically validated deformable registration method opens up the horizon for improvements in IGART for bladder cancer.

60 APPLIED LIFE SCIENCES↗

Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters

Abstract Obtaining microscopic structure-property relationships for grain boundaries is challenging due to their complex atomic structures. Recent efforts use machine learning to derive these relationships, but the way the atomic grain boundary structure is represented can have a significant impact on the predictions. Key steps for property prediction common to grain boundaries and other variable-sized atom clustered structures include: (1) describing the atomic structure as a feature matrix, (2) transforming the variable-sized feature matrix to a fixed length common to all structures, and (3) applying a machine learning algorithm to predict properties from the transformed matrices. We examine how these steps and different combinations of engineered features impact the accuracy of grain boundary energy predictions using a database of over 7000 grain boundaries. Additionally, we assess how different engineered features support interpretability, offering insights into the physics of the structure-property relationships.

36 MATERIALS SCIENCE↗

Numerical modelling of turbulent flow in a combustion tunnel

A numerical technique is presented for the analysis of turbulent flow associated with combustion. The technique uses Chorin's random vortex method (rvm), an algorithm capable of tracing the action of elementary turbulent eddies and their cumulative effects without imposing any restriction upon their motion. In the past, the rvm has been used with success to treat nonreacting turbulent flows, revealing in particular the mechanics of large-scale flow patterns, the so-called coherent structures. Introduced here is a flame propagation algorithm, also developed by Chorin, in conjunction with volume sources modelling the mechanical effects of the exothermic process of combustion. As an illustration of its use, the technique is applied to flow in a combustion tunnel where the flame is stabilized by a back-facing step. Solutions for both nonreacting and reacting flow fields are obtained which satisfactorily describe the essential features of turbulent combustion in a lean propane-air mixture that were observed in the laboratory by means of high speed Schlieren photography.

Ghoniem, A. F.↗

Revisiting single inclusive jet production: timelike factorization and reciprocity

Factorization theorems for single inclusive jet production play a crucial role in the study of jets and their substructure. In the case of small radius jets, the dynamics of the jet clustering can be factorized from both the hard production dynamics, and the dynamics of the low scale jet substructure measurement, and is described by a matching coefficient that can be computed in perturbative Quantum Chromodynamics (QCD). A proposed factorization formula describing this process has been previously presented in the literature, and is referred to as the semi-inclusive, or fragmenting jets formalism. By performing an explicit two-loop calculation, we show the inconsistency of this factorization formula, in agreement with another recent result in the literature. Building on recent progress in the factorization of single logarithmic observables, and the understanding of reciprocity, we then derive a new all-order factorization theorem for inclusive jet production. The use of a jet algorithm, being only a modification of the infrared structure of the measurement, modifies the structure of convolutions in the factorization theorem, as compared to inclusive fragmentation, but maintains the universality of the inclusive hard function and its associated Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution, which are ultraviolet properties. However, the non-trivial structure of convolutions in the factorization theorem implies that the jet functions exhibit a modified evolution. We perform an explicit two-loop calculation of the jet function in both N = 4 super Yang-Mills (SYM), and for all color channels in QCD, finding exact agreement with the structure derived from our renormalization group equations. In addition, we derive several new results, including an extension of our factorization formula to jet substructure observables, a jet algorithm definition of a generating function for the energy correlators, and new results for exclusive jet functions. Our results are a key ingredient for achieving precision jet substructure at colliders.

Effective Field Theories↗

Theoretical studies of the global minima and polarizabilities of small lithium clusters

Lithium clusters Lin (n=1-20) have been investigated with density functional theory (DFT) and coupled—cluster (CC) methods. The global-minimum structures are located via an improved basin---hopping algorithm and the lowest energy Lin isomers are confirmed with DFT geometry optimizations, CCSD(T) energy calculations, and by comparing simulated and experimental polarizabilities. The tetrahedral Li4 structure is found to be the basic building block of lithium clusters Lin (n=6-20). Simulated polarizabilities, including thermal effects at room temperature, are in good agreement with measured isotropic polarizabilities.

clusters↗

Investigation of 1-D crustal velocity structure beneath Izmir Gulf and surroundings by using local earthquakes

In this study; we examined one dimensional crustal velocity structure of Izmir gulf and surroundings. We used nearly one thousand high quality (A and B class) earthquake data which recorded by Disaster and Emergency Management Presidency (AFAD) [1], Bogazici University (BU-KOERI) [2] and National Observatory of Athens (NOA) [3,4]. We tried several synthetic tests to understand power of new velocity structure, and examined phase residuals, RMS values and shifting tests. After evaluating these tests; we decided one dimensional velocity structure and minimum 1-D P wave velocities, hypocentral parameter and earthquake locations from VELEST algorithm. Distribution of earthquakes was visibly improved by using new minimum velocity structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Modeling Long-term Creep Performance for Welded Nickel-base Superalloy Structures for Power Generation Systems

The goal of this project is to model long-term creep performance for nickel-base superalloy weldments in high temperature power generation systems. The project uses physics-based modeling methodologies and algorithms for predicting alloy properties in heterogeneous material structures. The modeling methodology will be demonstrated on a gas turbine combustor liner weldment of Haynes 282 precipitate-strengthened nickel-base superalloy. The major developments are: (1) microstructure-property relationships under creep conditions and microstructure characterization (2) modeling inhomogeneous microstructure in superalloy weld (3) modeling mesoscale plastic deformation in superalloy weld and (4) a constitutive creep model that accounts for weld and base metal microstructure and their long term evolution. The developed modeling technology is aimed to provide a more efficient and accurate assessment of a material’s long-term performance compared with current testing and extrapolation methods. This modeling technology will also accelerate development and qualification of new materials in advanced power generation systems. This document is a final technical report for the project, covering efforts conducted from October 2014 to December 2016.

24 POWER TRANSMISSION AND DISTRIBUTION↗

On identification of structures with internal resonances

Identification of structures which exhibit modal interactions is considered, and the difficulties experienced due to these interactions are examined. Free oscillations of quadratically and cubically coupled pairs of oscillators are analytically studied to illustrate nonlinear interactions between structural modes involved in two-to-one and one-to-one frequency relationships. In light of this study, results obtained from application of the eigensystem realization algorithm toward identification of a beam-mass structure with a two-to-one frequency relationship and quadratic coupling are presented and discussed.

Balachandran, B.↗

PACOSS program

The objectives of the PACOSS program were to demonstrate the respective roles of passive and active control for structures that represented future Large Space Structures (LSS), to develop means to introduce passive vibration control, and to experimentally verify the damping predictions and the control algorithms. In order to meet the objectives, the program was divided into an analytical simulation phase to establish the respective roles of passive and active damping on a LSS-type structure, and a design, analysis, and test phase to validate the passive damping and the control algorithm performance for a structure. Predictable amounts of damping can be designed into a LSS structure, the best control strategy uses a combination of passive damping and active controls, and a more optimum system can be achieved by an early interaction between the structural designer, controls engineer, and the damping designer.

Richards, K. E., Jr.↗

Identification of phases, symmetries and defects through local crystallography

Here we report that advances in electron and probe microscopies allow 10 pm or higher precision in measurements of atomic positions. This level of fidelity is sufficient to correlate the length (and hence energy) of bonds, as well as bond angles to functional properties of materials. Traditionally, this relied on mapping locally measured parameters to macroscopic variables, for example, average unit cell. This description effectively ignores the information contained in the microscopic degrees of freedom available in a high-resolution image. Here we introduce an approach for local analysis of material structure based on statistical analysis of individual atomic neighbourhoods. Clustering and multivariate algorithms such as principal component analysis explore the connectivity of lattice and bond structure, as well as identify minute structural distortions, thus allowing for chemical description and identification of phases. This analysis lays the framework for building image genomes and structure–property libraries, based on conjoining structural and spectral realms through local atomic behaviour.

36 MATERIALS SCIENCE↗

SU-E-T-502: Initial Results of a Comparison of Treatment Plans Produced From Automated Prioritized Planning Method and a Commercial Treatment Planning System

Purpose We developed an automated treatment planning system based on a hierarchical goal programming approach. To demonstrate the feasibility of our method, we report the comparison of prostate treatment plans produced from the automated treatment planning system with those produced by a commercial treatment planning system. Methods In our approach, we prioritized the goals of the optimization, and solved one goal at a time. The purpose of prioritization is to ensure that higher priority dose-volume planning goals are not sacrificed to improve lower priority goals. The algorithm has four steps. The first step optimizes dose to the target structures, while sparing key sensitive organs from radiation. In the second step, the algorithm finds the best beamlet weight to reduce toxicity risks to normal tissue while holding the objective function achieved in the first step as a constraint, with a small amount of allowed slip. Likewise, the third and fourth steps introduce lower priority normal tissue goals and beam smoothing. We compared with prostate treatment plans from Memorial Sloan Kettering Cancer Center developed using Eclipse, with a prescription dose of 72 Gy. A combination of liear, quadratic, and gEUD objective functions were used with a modified open source solver code (IPOPT). Results Initial plan results on 3 different cases show that the automated planning system is capable of competing or improving on expert-driven eclipse plans. Compared to the Eclipse planning system, the automated system produced up to 26% less mean dose to rectum and 24% less mean dose to bladder while having the same D95 (after matching) to the target. Conclusion We have demonstrated that Pareto optimal treatment plans can be generated automatically without a trial-and-error process. The solver finds an optimal plan for the given patient, as opposed to database-driven approaches that set parameters based on geometry and population modeling.

60 APPLIED LIFE SCIENCES↗

Comparison of sparse domain approaches for 4D SPECT dynamic image reconstruction

Purpose: Dynamic imaging (DI) provides additional diagnostic information in emission tomography in comparison to conventional static imaging at the cost of being computationally more challenging. Dynamic single photon emission computed tomography (SPECT) reconstruction is particularly difficult because of the limitations in the sampling geometry present in most existing scanners. We have developed an algorithm Spline Initialized Factor Analysis of Dynamic Structures (SIFADS) that is a matrix factorization method for reconstructing the dynamics of tracers in tissues and blood directly from the projections in dynamic cardiac SPECT, without first resorting to any 3D reconstruction. Methods: SIFADS is different from "pure" factor analysis in dynamic structures (FADS) in that it employs a dedicated spline-based pre-initialization. In this paper, we analyze the convergence properties of SIFADS and FADS using multiple metrics. The performances of the two approaches are evaluated for numerically simulated data and for real dynamic SPECT data from canine and human subjects. Results: For SIFADS, metrics analyzed for reconstruction algorithm convergence show better features of the metric curves vs iterations. In addition, SIAFDS provides better tissue segmentations than that from pure FADS. Measured computational times are also typically better for SIFADS implementations than those with pure FADS. Conclusion: The analysis supports the utility of the pre-initialization of a factorization algorithm for better dynamic SPECT image reconstruction.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Optimal sensor placement for reconstructing wind pressure field around buildings using compressed sensing

Deciding how to optimally deploy sensors in a large, complex, and spatially extended structure is critical to ensure that the surface pressure field is accurately captured for subsequent analysis and design. In some cases, reconstruction of missing data is required in downstream tasks such as the development of digital twins. Here, this paper presents a data-driven sparse sensor selection algorithm, aiming to provide the most information contents for reconstructing aerodynamic characteristics of wind pressures over tall building structures parsimoniously. The algorithm first fits a set of basis functions to the training data, then applies a computationally efficient QR algorithm that ranks existing pressure sensors in order of importance based on the state reconstruction to this tailored basis. The findings of this study show that the proposed algorithm successfully re- constructs the aerodynamic characteristics of tall buildings from sparse measurement locations, generating stable and optimal solutions across a range of conditions. As a result, this study serves as a promising first step toward leveraging the success of data-driven and machine learning algorithms to supplement traditional genetic algorithms currently used in wind engineering.

42 ENGINEERING↗

A Variational Principle for Reconstruction of Elastic Deformations in Shear Deformable Plates and Shells

A variational principle is formulated for the inverse problem of full-field reconstruction of three-dimensional plate/shell deformations from experimentally measured surface strains. The formulation is based upon the minimization of a least squares functional that uses the complete set of strain measures consistent with linear, first-order shear-deformation theory. The formulation, which accommodates for transverse shear deformation, is applicable for the analysis of thin and moderately thick plate and shell structures. The main benefit of the variational principle is that it is well suited for C(sup 0)-continuous displacement finite element discretizations, thus enabling the development of robust algorithms for application to complex civil and aeronautical structures. The methodology is especially aimed at the next generation of aerospace vehicles for use in real-time structural health monitoring systems.

Tessler, Alexander↗

Parallel software support for computational structural mechanics

The application of the parallel programming methodology known as the Force was conducted. Two application issues were addressed. The first involves the efficiency of the implementation and its completeness in terms of satisfying the needs of other researchers implementing parallel algorithms. Support for, and interaction with, other Computational Structural Mechanics (CSM) researchers using the Force was the main issue, but some independent investigation of the Barrier construct, which is extremely important to overall performance, was also undertaken. Another efficiency issue which was addressed was that of relaxing the strong synchronization condition imposed on the self-scheduled parallel DO loop. The Force was extended by the addition of logical conditions to the cases of a parallel case construct and by the inclusion of a self-scheduled version of this construct. The second issue involved applying the Force to the parallelization of finite element codes such as those found in the NICE/SPAR testbed system. One of the more difficult problems encountered is the determination of what information in COMMON blocks is actually used outside of a subroutine and when a subroutine uses a COMMON block merely as scratch storage for internal temporary results.

Jordan, Harry F.↗

Phase shifting algorithms for fringe projection profilometry: A review

The principle of structured light and triangulation is used in a wide range of 3D optical metrology applications, such as mechanical engineering, industrial monitoring, computer vision, and biomedicine. Among a multitude of techniques based on this principle, phase shifting pro lometry (PSP) plays a dominant role due to its high attainable measurement accuracy, spatial resolution, and data density. Over the past few decades, many PSP algorithms have been proposed in the literature in order to achieve higher measurement accuracy, lower pattern count, and/or better robustness to different error sources. Besides, many unconventional PSP codification techniques address the problem of absolute phase recovery with few projected patterns, allowing for high-efficiency measurement of objects containing isolated regions or surface discontinuities. In this paper, we present an overview of these state-of-the-art phase shifting algorithms for implementing 3D surface pro lometry. Typical error sources in phase measure- ment for a phase shifting system are discussed, and corresponding solutions are reviewed. The advantages and drawbacks of different PSP algorithms are also summarized to provide a useful guide to the selection of the most appropriate phase shifting technique for a particular application.

36 MATERIALS SCIENCE↗