A Low-Swelling Polymeric Mixed Conductor Operating in Aqueous Electrolytes
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99 GENERAL AND MISCELLANEOUS↗
SEARCH · Engineering Papers
Results for “Soft computing”
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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Synthetic modeling of soft x-ray emissivity for magnetic island analysis in LTX-β
We present a synthetic soft x-ray (SXR) forward-modeling framework that characterizes the emissivity structure of rotating magnetic islands in the Lithium Tokamak eXperiment-β across space and time. Magnetic islands associated with tearing modes produce modulations in line-integrated SXR brightness. Traditional tomographic methods struggle to resolve these structures in devices with limited sightlines, resulting in an under-determined inversion problem, or otherwise necessitate equilibrium reconstruction data, preventing their use in active control. Our approach removes this challenge by combining a fully three-dimensional ray-tracing model with a time-dependent emissivity prescription of a $m/n$ = 2/1 magnetic island. The model is validated through helical island geometry, rotation measured by magnetic diagnostics, and equilibrium constraints from PSI-Tri reconstructions. Synthetic brightness signals are generated for each photodiode sightline from a modeled emissivity profile and directly compared with experimental data from a tangential midplane SXR array. By fitting the synthetic diagnostic output to the observed brightness across time, we simultaneously infer key geometric parameters-such as island radial location, island width, and rotation frequency-without requiring full tomographic reconstruction, all with an average absolute deviation of less than 3%. This work demonstrates that forward modeling with a single tangential array can extract key island parameters in a spherical tokamak, providing a computationally efficient alternative to conventional SXR tomography and providing a pathway toward real-time magnetic-island characterization in future devices.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
The impact of anthropometric patient-phantom matching on organ dose: A hybrid phantom study for fluoroscopy guided interventions
Purpose: To investigate the benefits and limitations of patient-phantom matching for determining organ dose during fluoroscopy guided interventions. Methods: In this study, 27 CT datasets representing patients of different sizes and genders were contoured and converted into patient-specific computational models. Each model was matched, based on height and weight, to computational phantoms selected from the UF hybrid patient-dependent series. In order to investigate the influence of phantom type on patient organ dose, Monte Carlo methods were used to simulate two cardiac projections (PA/left lateral) and two abdominal projections (RAO/LPO). Organ dose conversion coefficients were then calculated for each patient-specific and patient-dependent phantom and also for a reference stylized and reference hybrid phantom. The coefficients were subsequently analyzed for any correlation between patient-specificity and the accuracy of the dose estimate. Accuracy was quantified by calculating an absolute percent difference using the patient-specific dose conversion coefficients as the reference. Results: Patient-phantom matching was shown most beneficial for estimating the dose to heavy patients. In these cases, the improvement over using a reference stylized phantom ranged from approximately 50% to 120% for abdominal projections and for a reference hybrid phantom from 20% to 60% for all projections. For lighter individuals, patient-phantom matching was clearly superior to using a reference stylized phantom, but not significantly better than using a reference hybrid phantom for certain fields and projections. Conclusions: The results indicate two sources of error when patients are matched with phantoms: Anatomical error, which is inherent due to differences in organ size and location, and error attributed to differences in the total soft tissue attenuation. For small patients, differences in soft tissue attenuation are minimal and are exceeded by inherent anatomical differences. For large patients, difference in soft tissue attenuation can be large. In these cases, patient-phantom matching proves most effective as differences in soft tissue attenuation are mitigated. With increasing obesity rates, overweight patients will continue to make up a growing fraction of all patients undergoing medical imaging. Thus, having phantoms that better represent this population represents a considerable improvement over previous methods. In response to this study, additional phantoms representing heavier weight percentiles will be added to the UFHADM and UFHADF patient-dependent series.
60 APPLIED LIFE SCIENCES↗
Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides (Final Report)
The overarching goal of this research program, as originally delineated in the proposal “Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides” was to develop a predictive, chemistry-driven understanding of the impact of the phonon behavior on thermal properties of bulk layered materials. At finite temperatures, atomic vibrations (phonons) strongly impact the thermodynamics, thermal and electrical transport, and phase-switching properties of functional materials. In particular, soft phonon modes and strongly anharmonic potentials can have spectacular consequences, including structural phase transitions (for example in ferroelectrics and phase-change memory materials), metal-insulator transitions, and extreme thermal resistance preventing heat propagation. Bulk materials with highly-anisotropic bonding may provide unique strategies to induce soft-phonon modes and lattice instabilities. Recently, increasingly detailed investigations of the lattice dynamics in layered materials have been made possible by the advent of first-principles phonon calculations and advanced characterization techniques based on neutron and X-ray scattering. However, due to the lack of studies in which composition and bonding character are systematically varied, there are still fundamental questions regarding the impacts of anisotropic bonding and anharmonicity on lattice stability and thermal transport. One of the major goals of this research program is therefore to address this gap by coherently tuning bonding anisotropy and anharmonicity across families of related compounds. Such approaches have revealed new strategies for exploiting structural anisotropy in quasi-1D and 2D bulk materials to obtain tailored functional properties. This project systematically explored the lattice dynamics, phase stability, and transport properties in bulk layered materials by using both composition and applied pressure to tune the degree of bonding anisotropy and anharmonicity. To accomplish this work, we combined i) single-crystal growth of key material systems with tunable anisotropy, ii) in-situ high-temperature/high-pressure characterization of structure and phonons to probe bonding anisotropy and anharmonicity, including state-of-the-art inelastic X-ray scattering (IXS) and inelastic neutron scattering (INS), and iii) first-principles simulations leveraging large-scale computing to identify the fundamental origins of the observed effects, by relating atomic structure and dynamics to electronic orbital interactions. Finally, we modeled and verified the impact of the phonon behavior on thermal transport to identify new strategies for a-priori design of thermal conductivity. Our integrated collaborative approach helped to systematically unravel the effects of anisotropy and bonding anharmonicity on phonon transport, thermodynamics, and thermal properties of complex anisotropic materials.
30 DIRECT ENERGY CONVERSION↗
Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides. Final Report
The overarching goal of this research program, as originally delineated in the proposal “Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides” was to develop a predictive, chemistry-driven understanding of the impact of the phonon behavior on thermal properties of bulk layered materials. At finite temperatures, atomic vibrations (phonons) strongly impact the thermodynamics, thermal and electrical transport, and phase-switching properties of functional materials. In particular, soft phonon modes and strongly anharmonic potentials can have spectacular consequences, including structural phase transitions (for example in ferroelectrics and phase-change memory materials), metal-insulator transitions, and extreme thermal resistance preventing heat propagation. Bulk materials with highly-anisotropic bonding may provide unique strategies to induce soft-phonon modes and lattice instabilities. Recently, increasingly detailed investigations of the lattice dynamics in layered materials have been made possible by the advent of first-principles phonon calculations and advanced characterization techniques based on neutron and X-ray scattering. However, due to the lack of studies in which composition and bonding character are systematically varied, there are still fundamental questions regarding the impacts of anisotropic bonding and anharmonicity on lattice stability and thermal transport. One of the major goals of this research program is therefore to address this gap by coherently tuning bonding anisotropy and anharmonicity across families of related compounds. Such approaches have revealed new strategies for exploiting structural anisotropy in quasi-1D and 2D bulk materials to obtain tailored functional properties. This project systematically explored the lattice dynamics, phase stability, and transport properties in bulk layered materials by using both composition and applied pressure to tune the degree of bonding anisotropy and anharmonicity. To accomplish this work, we combined i) single-crystal growth of key material systems with tunable anisotropy, ii) in-situ high-temperature/high-pressure characterization of structure and phonons to probe bonding anisotropy and anharmonicity, including state-of-the-art inelastic X-ray scattering (IXS) and inelastic neutron scattering (INS), and iii) first-principles simulations leveraging large-scale computing to identify the fundamental origins of the observed effects, by relating atomic structure and dynamics to electronic orbital interactions. Finally, we modeled and verified the impact of the phonon behavior on thermal transport to identify new strategies for a-priori design of thermal conductivity. Our integrated collaborative approach helped to systematically unravel the effects of anisotropy and bonding anharmonicity on phonon transport, thermodynamics, and thermal properties of complex anisotropic materials.
36 MATERIALS SCIENCE↗
THE SWIFT X-RAY TELESCOPE CLUSTER SURVEY. III. CLUSTER CATALOG FROM 2005-2012 ARCHIVAL DATA
We present the Swift X-ray Cluster Survey (SWXCS) catalog obtained using archival data from the X-ray telescope (XRT) on board the Swift satellite acquired from 2005 February to 2012 November, extending the first release of the SWXCS. The catalog provides positions, soft fluxes, and, when possible, optical counterparts for a flux-limited sample of X-ray group and cluster candidates. We consider the fields with Galactic latitude |b| > 20° to avoid high H I column densities. We discard all of the observations targeted at groups or clusters of galaxies, as well as particular extragalactic fields not suitable to search for faint extended sources. We finally select ∼3000 useful fields covering a total solid angle of ∼400 deg{sup 2}. We identify extended source candidates in the soft-band (0.5-2 keV) images of these fields using the software EXSdetect, which is specifically calibrated for the XRT data. Extensive simulations are used to evaluate contamination and completeness as a function of the source signal, allowing us to minimize the number of spurious detections and to robustly assess the selection function. Our catalog includes 263 candidate galaxy clusters and groups down to a flux limit of 7 × 10{sup –15} erg cm{sup –2} s{sup –1} in the soft band, and the logN-logS is in very good agreement with previous deep X-ray surveys. The final list of sources is cross-correlated with published optical, X-ray, and Sunyaev-Zeldovich catalogs of clusters. We find that 137 sources have been previously identified as clusters in the literature in independent surveys, while 126 are new detections. Currently, we have collected redshift information for 158 sources (60% of the entire sample). Once the optical follow-up and the X-ray spectral analysis of the sources are complete, the SWXCS will provide a large and well-defined catalog of groups and clusters of galaxies to perform statistical studies of cluster properties and tests of cosmological models.
79 ASTRONOMY AND ASTROPHYSICS↗
Design of Molecular Solar Cells via Feedback from Soft X-ray Spectroscopy
Spectroscopy with soft X-rays was used to develop new materials and novel designs for solar cells and artificial photosynthesis. In order to go beyond the widely-used trial-and-error approach of gradually improving a particular design, we started from the most general layout of a solar cell (or a photo-electrochemical device) and asked which classes of materials are promising for best performance. For example, the most general design of a solar cell consists of a light absorber, an electron donor, and an electron acceptor. These are characterized by four energy levels, which were measured by a combination of spectroscopic X-ray techniques. Tuning synchrotron radiation to the absorption edges of specific elements provided element- and bond-selectivity. The spectroscopic results were complemented by state-of-the-art calculations of the electronic states. These helped explaining the observed energy levels and the orbitals associated with them. The calculations were extended to a large class of materials (for example thousands of porphyrin dye complexes) in order to survey trends in the energy level structure. A few highlights serve as examples: 1) Organic molecules combining absorber, donor, and acceptor with atomic precision. 2) Exploration of highly p-doped diamond films as inert, transparent electron donors. 3) Surface-sensitive characterization of nanorod arrays used as photoanodes in water splitting. 4) Computational design of molecular complexes for efficient solar cells using two photons.
14 SOLAR ENERGY↗
Desmearing small-angle scattering data by central moment expansions of instrument resolution
This study introduces an enhanced numerical technique tailored specifically for refining 1D small-angle scattering (SAS) intensity profiles affected by smearing. Our primary objective is to address the resolution blurring commonly encountered in SAS data, particularly in systems with clearly defined correlation peaks whose spread aligns with the width of the resolution function at corresponding Q positions. Unlike previous approaches that expanded the SAS intensity using central moment expansion, the new method focuses on expanding the resolution function itself, thus eliminating artificial oscillations observed in smeared spectra due to limitations inherent in our earlier algorithm. This method is straightforward to implement, computationally efficient and consistently performs well in numerical benchmarking. To illustrate its effectiveness, we present a case study of a lamellar phase characterized by distinct peaks in its small-angle neutron scattering intensities.
central moment expansions↗
The ALEXIS data processing package: An IDL based system
The Array of Low Energy X-ray Imaging Sensors (ALEXIS) experiment consists of a mini-satellite containing six wide angle EUV/ultrasoft x-ray telescopes. Its purpose is to map out the sky in three narrow (approximately 5 percent) bandpasses around 66, 71, and 93 eV. The 66 and 71 eV bandpasses are centered on intense Fe emission lines which are characteristic of million degree plasmas such as the one thought to produce the soft x-ray background. The 93 eV bandpass is not near any strong emission lines and is more sensitive to continuum sources. The mission will be launched on the Pegasus Air Launched Vehicle in the second half of 1992 into a 400-nautical-mile, high inclination orbit and will be controlled entirely from a small ground station located at Los Alamos. The project is a collaborative effort between Los Alamos National Laboratory, Sandia National Laboratory, and the University of California-Berkeley Space Sciences Laboratory. The six telescopes are arranged in three pairs. As the satellite spins twice a minute they scan the entire anti-solar hemisphere. Each f/1 telescope consists of a spherical, multilayer-coated mirror with a curved, microchannel plate detector located at the prime focus. The multilayer coatings determine the bandpasses of the telescopes. The field of view of each telescope is 30 degrees with a spatial resolution of 0.5 degree, limited by spherical aberration. The data processing requirements for ALEXIS are large. Each event is one of the six telescopes is telemetered to the ground with its time of arrival and position on the detector. This information must be folded with the aspect solution for the satellite to reconstruct the direction on the sky from which the photon came. Because of the way the six telescopes scan the sky, the effective exposure calculation is also very computationally intensive. ALEXIS may generate up to 100 megabytes of raw data per day, which are converted into a gigabyte per day of processed data. While the processing job for ALEXIS is sizable, the programming staff is small. To maximize programming efficiency, and to make the best use of tools available in the public domain, we chose IDL as our software development platform. IDL was used from the start of instrument development through flight. We use IDL as a top-level executive for the processing tasks (replacing Unix shell scripts), as a device independent graphics engine, as a database manager, and as a final data manipulator. IDL routines spawn special purpose C programs to perform detailed telemetry deconvolution and other specialized functions. We discuss the use of IDL and C within the processing and archiving strategy for the ALEXIS data anlaysis system as implemented on a SPARCstation platform. We also show results from our End-to-End software simulation capability as processed by our analysis codes.
Bloch, J. J.↗
Impact Testing on Reinforced Carbon-Carbon Flat Panels with Ice Projectiles for the Space Shuttle Return to Flight Program
Following the tragedy of the Orbiter Columbia (STS-107) on February 1, 2003, a major effort commenced to develop a better understanding of debris impacts and their effect on the space shuttle subsystems. An initiative to develop and validate physics-based computer models to predict damage from such impacts was a fundamental component of this effort. To develop the models it was necessary to physically characterize reinforced carbon-carbon (RCC) along with ice and foam debris materials, which could shed on ascent and impact the orbiter RCC leading edges. The validated models enabled the launch system community to use the impact analysis software LS-DYNA (Livermore Software Technology Corp.) to predict damage by potential and actual impact events on the orbiter leading edge and nose cap thermal protection systems. Validation of the material models was done through a three-level approach: Level 1--fundamental tests to obtain independent static and dynamic constitutive model properties of materials of interest, Level 2--subcomponent impact tests to provide highly controlled impact test data for the correlation and validation of the models, and Level 3--full-scale orbiter leading-edge impact tests to establish the final level of confidence for the analysis methodology. This report discusses the Level 2 test program conducted in the NASA Glenn Research Center (GRC) Ballistic Impact Laboratory with ice projectile impact tests on flat RCC panels, and presents the data observed. The Level 2 testing consisted of 54 impact tests in the NASA GRC Ballistic Impact Laboratory on 6- by 6-in. and 6- by 12-in. flat plates of RCC and evaluated three types of debris projectiles: Single-crystal, polycrystal, and "soft" ice. These impact tests helped determine the level of damage generated in the RCC flat plates by each projectile and validated the use of the ice and RCC models for use in LS-DYNA.
Melis, Matthew E.↗
Deep Reinforcement Learning for Microgrid Cost Optimization Considering Load Flexibility
This paper proposes a novel Soft-Actor-Critic (SAC) based Deep Reinforcement Learning (DRL) method for optimizing the cost of microgrid operation by leveraging load flexibility. The proposed SAC-DRL method is designed to coordinate the control of distributed energy resources (DERs) and flexible load, addressing practical energy billing formation by power distribution utilities. Key contributions include an innovative reward function to mitigate sparse reward challenges and a mixed control strategy for discrete and continuous variables, ensuring radial network topology and minimizing power loss. We evaluate the proposed method on the model of a real microgrid located in Southern California, U.S.. The SAC-DRL model is tested to demonstrate its efficacy in reducing grid dependence, optimizing resource use, and minimizing costs. The results highlight the potential of DRL in modern energy systems, offering a sustainable and economically efficient solution for energy management in microgrids.
deep reinforcement learning↗
Soft collective fluctuations governing hydrophobic association
The interaction between two associating hydrophobic particles has traditionally been explained in terms of the release of entropically frustrated hydration shell water molecules. However, this picture cannot account for the kinetics of hydrophobic association and is therefore not capable of providing a microscopic description of the hydrophobic interaction (HI). Here, Monte Carlo simulations of a pair of molecular-scale apolar solutes in aqueous solution reveal the critical role of collective fluctuations in the hydrogen bond (HB) network for the microscopic picture of the HI. The main contribution to the HI is the relaxation of solute-water translational correlations. The existence of a heat capacity maximum at the desolvation barrier is shown to arise from softening of non-HB water fluctuations and the relaxation of many-body correlations in the labile HB network. Furthermore, the microscopic event governing the kinetics of hydrophobic association has turned out to be a relatively large critical collective fluctuation in hydration water displacing a substantial fraction of HB clusters from the inner to the outer region of the first hydration shell.
74 ATOMIC AND MOLECULAR PHYSICS↗
A dedicated cone-beam CT system for musculoskeletal extremities imaging: Design, optimization, and initial performance characterization
Purpose: This paper reports on the design and initial imaging performance of a dedicated cone-beam CT (CBCT) system for musculoskeletal (MSK) extremities. The system complements conventional CT and MR and offers a variety of potential clinical and logistical advantages that are likely to be of benefit to diagnosis, treatment planning, and assessment of therapy response in MSK radiology, orthopaedic surgery, and rheumatology. Methods: The scanner design incorporated a host of clinical requirements (e.g., ability to scan the weight-bearing knee in a natural stance) and was guided by theoretical and experimental analysis of image quality and dose. Such criteria identified the following basic scanner components and system configuration: a flat-panel detector (FPD, Varian 3030+, 0.194 mm pixels); and a low-power, fixed anode x-ray source with 0.5 mm focal spot (SourceRay XRS-125-7K-P, 0.875 kW) mounted on a retractable C-arm allowing for two scanning orientations with the capability for side entry, viz. a standing configuration for imaging of weight-bearing lower extremities and a sitting configuration for imaging of tensioned upper extremity and unloaded lower extremity. Theoretical modeling employed cascaded systems analysis of modulation transfer function (MTF) and detective quantum efficiency (DQE) computed as a function of system geometry, kVp and filtration, dose, source power, etc. Physical experimentation utilized an imaging bench simulating the scanner geometry for verification of theoretical results and investigation of other factors, such as antiscatter grid selection and 3D image quality in phantom and cadaver, including qualitative comparison to conventional CT. Results: Theoretical modeling and benchtop experimentation confirmed the basic suitability of the FPD and x-ray source mentioned above. Clinical requirements combined with analysis of MTF and DQE yielded the following system geometry: a {approx}55 cm source-to-detector distance; 1.3 magnification; a 20 cm diameter bore (20 x 20 x 20 cm{sup 3} field of view); total acquisition arc of {approx}240 deg. The system MTF declines to 50% at {approx}1.3 mm{sup -1} and to 10% at {approx}2.7 mm{sup -1}, consistent with sub-millimeter spatial resolution. Analysis of DQE suggested a nominal technique of 90 kVp (+0.3 mm Cu added filtration) to provide high imaging performance from {approx}500 projections at less than {approx}0.5 kW power, implying {approx}6.4 mGy (0.064 mSv) for low-dose protocols and {approx}15 mGy (0.15 mSv) for high-quality protocols. The experimental studies show improved image uniformity and contrast-to-noise ratio (without increase in dose) through incorporation of a custom 10:1 GR antiscatter grid. Cadaver images demonstrate exquisite bone detail, visualization of articular morphology, and soft-tissue visibility comparable to diagnostic CT (10-20 HU contrast resolution). Conclusions: The results indicate that the proposed system will deliver volumetric images of the extremities with soft-tissue contrast resolution comparable to diagnostic CT and improved spatial resolution at potentially reduced dose. Cascaded systems analysis provided a useful basis for system design and optimization without costly repeated experimentation. A combined process of design specification, image quality analysis, clinical feedback, and revision yielded a prototype that is now awaiting clinical pilot studies. Potential advantages of the proposed system include reduced space and cost, imaging of load-bearing extremities, and combined volumetric imaging with real-time fluoroscopy and digital radiography.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
Results from the first preclinical CT scanner with grating based phase contrast and a rotating gantry
After successful demonstrations of soft-tissue phase-contrast imaging with grating interferometers at synchrotron radiation sources and at laboratory based x-ray tubes, a first preclinical CT scanner with grating based phase contrast imaging modality has been constructed. The rotating gantry is equipped with a three-grating interferometer, a 50 watt tungsten anode source and a Hamamatsu flat panel detector. The total length of the interferometer is 45 cm, and the bed of the scanner is optimized for mice, with a scanning diameter of 35 mm. From one single scan both phase-contrast and standard attenuation based tomography can be attained, providing an overall gain in image contrast.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Mechanical Design
The particle beam of the SXR (soft x-ray) beam line in the LCLS (Linac Coherent Light Source) has a high intensity in order to penetrate through samples at the atomic level. However, the intensity is so high that many experiments fail because of severe damage. To correct this issue, attenuators are put into the beam line to reduce this intensity to a level suitable for experimentation. Attenuation is defined as 'the gradual loss in intensity of any flux through a medium' by [1]. It is found that Beryllium and Boron Carbide can survive the intensity of the beam. At very thin films, both of these materials work very well as filters for reducing the beam intensity. Using a total of 12 filters, the first 9 being made of Beryllium and the rest made of Boron Carbide, the beam's energy range of photons can be attenuated between 800 eV and 9000 eV. The design of the filters allows attenuation for different beam intensities so that experiments can obtain different intensities from the beam if desired. The step of attenuation varies, but is relative to the thickness of the filter as a power function of 2. A relationship for this is f(n) = x{sub 0}2{sup n} where n is the step of attenuation desired and x{sub 0} is the initial thickness of the material. To allow for this desired variation, a mechanism must be designed within the test chamber. This is visualized using a 3D computer aided design modeling tool known as Solid Edge.
Shook, Richard↗
TU-F-BRF-06: 3D Pancreas MRI Segmentation Using Dictionary Learning and Manifold Clustering
Purpose: The recent advent of MRI guided radiotherapy machines has lent an exciting platform for soft tissue target localization during treatment. However, tools to efficiently utilize MRI images for such purpose have not been developed. Specifically, to efficiently quantify the organ motion, we develop an automated segmentation method using dictionary learning and manifold clustering (DLMC). Methods: Fast 3D HASTE and VIBE MR images of 2 healthy volunteers and 3 patients were acquired. A bounding box was defined to include pancreas and surrounding normal organs including the liver, duodenum and stomach. The first slice of the MRI was used for dictionary learning based on mean-shift clustering and K-SVD sparse representation. Subsequent images were iteratively reconstructed until the error is less than a preset threshold. The preliminarily segmentation was subject to the constraints of manifold clustering. The segmentation results were compared with the mean shift merging (MSM), level set (LS) and manual segmentation methods. Results: DLMC resulted in consistently higher accuracy and robustness than comparing methods. Using manual contours as the ground truth, the mean Dices indices for all subjects are 0.54, 0.56 and 0.67 for MSM, LS and DLMC, respectively based on the HASTE image. The mean Dices indices are 0.70, 0.77 and 0.79 for the three methods based on VIBE images. DLMC is clearly more robust on the patients with the diseased pancreas while LS and MSM tend to over-segment the pancreas. DLMC also achieved higher sensitivity (0.80) and specificity (0.99) combining both imaging techniques. LS achieved equivalent sensitivity on VIBE images but was more computationally inefficient. Conclusion: We showed that pancreas and surrounding normal organs can be reliably segmented based on fast MRI using DLMC. This method will facilitate both planning volume definition and imaging guidance during treatment.
60 APPLIED LIFE SCIENCES↗
The Odd Power of Dispersion
In ancient China, water has been regarded as one of the five vital components of life. It has been observed that water has many fascinating properties: water is ‘soft’ yet it can penetrate a hard rock; water is ‘pure’ yet it can tolerate other beings. Because of its unique properties, water is often associated with good quality and has been given the highest praise by Laozi in his book Tao Te Ching saying: the highest/best quality that one can have is being like water. However, little did people understand why and how water possesses such fascinating properties. Modern scientific developments made people realize that the macroscopic liquid water is made of a large number of water molecules held together via a network of hydrogen bonds. And those wonderful properties of water are merely the macroscopic manifestations of the interactions between water molecules and other molecules. For example, the dissolving ability of water is due to the fact that the interaction between a water molecule and the other molecular species is stronger than the interactions among their own molecular species. In fact the interactions between any two molecules are governed by the same physics and are termed intermolecular interaction (or intermolecular forces in some literature, although technically ‘force’ is incorrect usage here). Although the very existence of the intermolecular interactions is easily proved, e.g. the mere presence of the solid phase of matter, and scientists today have recognized that the seemingly weak intermolecular interactions essentially hold the world together through a delicate and cooperative process, the theoretical understanding of various intermolecular interactions is still far from satisfactory. On the practical side, theoreticians need to balance computational cost and accuracy. Because of the relatively small magnitudes of the intermolecular interactions, errors that appear tiny compared to the usual chemical (covalent) bonding may change conclusions qualitatively. High-level ab initio methods including explicit description of electron correlation can achieve the desired accuracy at very high computational cost. (Chapter 5 and 6) However the cooperative network of hundreds of thousands of molecules that reflects the true power of intermolecular interactions cannot be modeled easily by ab initio methods. Deeper understanding of intermolecular interactions yields better theoretical models; better theoretical models facilitate and even deepen the understanding of intermolecular interactions. With the aforementioned motivation in mind, a significant portion of this dissertation is dedicated to developing a method to describe the intermolecular interactions accurately with affordable computational resources.
74 ATOMIC AND MOLECULAR PHYSICS↗
Scaling soft matter physics to thousands of graphics processing units in parallel
We describe a multi-graphics processing unit (GPU) implementation of the Ludwig application, which specialises in simulating a variety of complex fluids via lattice Boltzmann fluid dynamics coupled to additional physics describing complex fluid constituents. We describe our methodology in augmenting the original central processing unit (CPU) version with GPU functionality in a maintainable fashion. We present several optimisations that maximise performance on the GPU architecture through tuning for the GPU memory hierarchy. We describe how we implement particles within the fluid in such a way to avoid a major diversion of the CPU and GPU codebases, whilst minimising data transfer at each time step. We detail our halo-exchange communication phase for the code, which exploits overlapping to allow efficient parallel scaling to many GPUs. We present results showing that the application demonstrates excellent scaling to at least 8192 GPUs in parallel, the largest system tested at the time of writing. The GPU version (on NVIDIA K20X GPUs) is around 3.5–5 times faster that the CPU version (on fully utilised AMD Opteron 6274 16-core CPUs), comparing equal numbers of CPUs and GPUs.
Computer Science↗