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At least 1,369 records · Page 76

Design of an arrangement of cubic magnets for a quasi-axisymmetric stellarator experiment

The usage of permanent magnets to shape the confining magnetic field of a stellarator has the potential to reduce or eliminate the need for non-planar coils. As a proof-of-concept for this idea, here we have developed a procedure for designing an array of cubic permanent magnets that works in tandem with a set of toroidal-field (TF) coils to confine a stellarator plasma. All of the magnets in the design are constrained to have identical geometry and one of three polarization types in order to simplify fabrication while still producing sufficient field accuracy. We present some of the key steps leading to the design, including the geometric arrangement of the magnets around the device, the procedure for optimizing the polarizations according to the three allowable magnet types, and the choice of magnet types to be used. We apply these methods to design an array of rare-Earth permanent magnets that can be paired with a set of planar TF coils to confine a quasi-axisymmetric plasma with a toroidal magnetic field strength of about 0.5 T on axis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Fabrication and characterization of millimeter-scale translucent La{sub 2}O{sub 3}-doped Al{sub 2}O{sub 3} ceramic hollow spheres

Highlights: • Millimeter-scale translucent La{sub 2}O{sub 3}-doped Al{sub 2}O{sub 3} hollow spheres have been prepared. • The diameters of the prepared hollow spheres are 500–1300μm. • The degree of sphericity for the prepared hollow spheres is above 98%. • The mechanisms of transparency are discussed. - Abstract: Millimeter-scale translucent La{sub 2}O{sub 3}-doped Al{sub 2}O{sub 3} ceramic hollow spheres have been successfully prepared using the oil-in-water (paraffin-in-alumina sol) droplets as precursors made by self-made T-shape micro-emulsion device. The main crystalline phase of the obtained hollow sphere is alpha alumina. The prepared translucent La{sub 2}O{sub 3}-containing Al{sub 2}O{sub 3} ceramic hollow spheres have diameters of 500–1300 μm, wall thickness of about 23 μm and the degree of sphericity of above 98%. With the increase of the La{sub 2}O{sub 3} content, grains and grain-boundaries of the alumina spherical shell for the prepared millimeter-scale hollow spheres become regular and clear gradually. When the La{sub 2}O{sub 3} content is 0.1 wt.%, the crystal surface of the obtained Al{sub 2}O{sub 3} spherical shell shows optimal grains and few pores, and its transmittance reaches 42% at 532 nm laser light. This method provides a promising technique of preparing millimeter-scale translucent ceramic hollow spheres for laser inertial confined fusion.

36 MATERIALS SCIENCE↗

Trophic interactions shape the spatial organization of medium-chain carboxylic acid producing granular biofilm communities

Abstract Granular biofilms producing medium-chain carboxylic acids (MCCA) from carbohydrate-rich industrial feedstocks harbor highly streamlined communities converting sugars to MCCA either directly or via lactic acid as intermediate. We investigated the spatial organization and growth activity patterns of MCCA producing granular biofilms grown on an industrial side stream to test (i) whether key functional guilds (lactic acid producing Olsenella and MCCA producing Oscillospiraceae) stratified in the biofilm based on substrate usage, and (ii) whether spatial patterns of growth activity shaped the unique, lenticular morphology of these biofilms. First, three novel isolates (one Olsenella and two Oscillospiraceae species) representing over half of the granular biofilm community were obtained and used to develop FISH probes, revealing that key functional guilds were not stratified. Instead, the outer 150–500 µm of the granular biofilm consisted of a well-mixed community of Olsenella and Oscillospiraceae, while deeper layers were made up of other bacteria with lower activities. Second, nanoSIMS analysis of 15N incorporation in biofilms grown in normal and lactic acid amended conditions suggested Oscillospiraceae switched from sugars to lactic acid as substrate. This suggests competitive-cooperative interactions may govern the spatial organization of these biofilms, and suggests that optimizing biofilm size may be a suitable process engineering strategy. Third, growth activities were similar in the polar and equatorial biofilm peripheries, leaving the mechanism behind the lenticular biofilm morphology unexplained. Physical processes (e.g., shear hydrodynamics, biofilm life cycles) may have contributed to lenticular biofilm development. Together, this study develops an ecological framework of MCCA-producing granular biofilms that informs bioprocess development.

09 BIOMASS FUELS↗

A Perspective of Energy Codes and Regulations for the Buildings of the Future

Today’s building energy codes focus on prescriptive requirements for features of buildings that are directly controlled by the design and construction teams and verifiable by municipal inspectors. Although these code requirements have had a significant impact, they fail to influence a large slice of the building energy use pie – including not only miscellaneous plug loads, cooking equipment and commercial/industrial processes, but the maintenance and optimization of the code-mandated systems as well. Currently, code compliance is verified only through the end of construction, and there are no limits or consequences for the actual energy use in an occupied building. In the future, our suite of energy regulations will likely expand to include building efficiency, energy use or carbon emission budgets over their full life cycle. Intelligent building systems, extensive renewable energy, and a transition from fossil fuel to electric heating systems will likely be required to meet ultra-low-energy targets. This paper lays out the authors’ perspectives on how buildings may evolve over the course of the 21st century and the roles that codes and regulations will play in shaping those buildings of the future.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Magnetized liner inertial fusion platform development to assess performance scaling with drive parameters

Magnetized liner inertial fusion (MagLIF) experiments have demonstrated fusion-relevant ion temperatures up to 3.1 keV and thermonuclear production of up to 1.1 × 1013 deuterium–deuterium neutrons. This performance was enabled through platform development that provided increases in applied magnetic field, coupled preheat energy, and drive current. Advanced coil designs with internal reinforcement enabled an increase from 10 to 20 T. An improved laser pulse shape, beam smoothing, and thinner laser entrance foils increased preheat energy coupling from less than 1 to 2.3 kJ. A redesign of the final transmission line and load region increased peak load current from 16 to 20 MA. The wider range of input parameters was leveraged to study target performance trends with preheat energy, applied magnetic field, and peak load current. Ion temperature and neutron yield generally followed trends in two-dimensional clean Lasnex calculations. Stagnation performance improved with peak load current when other input parameters were also increased such that convergence was maintained. This dataset suggests that reducing convergence to less than 30 would improve predictability of target performance. Lasnex was used to identify a simulation-optimized scaling path, which suggests 10+ kJ of fusion yield is possible on the Z facility with achievable input parameters. This path also indicates >10 MJ could be generated through volume burn on a future facility with a path to high yield (>200 MJ) using cryogenic dense fuel layers. The newly developed MagLIF platform enables exploration of both this simulation optimized scaling path and a recently developed similarity-scaling path.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Optimum Injector Parameters for Thermoacoustic Stability in a Multi-Nozzle Can Combustion System

Abstract High-frequency transverse instabilities are an important concern in can combustor configurations. In these configurations which are typically operated with multiple injectors around a central injector, each injector is subjected to different parts of the acoustic mode shape and thus respond differently for the same instability mode. Recent work by the author has modeled the response of premixed flames to excitation by natural high-frequency transverse modes in a can combustor both in the center and outer nozzles. The stability of these acoustically non-compact flames was assessed using the Rayleigh criterion (Rayleigh Integral denoted as RI) and not the overall unsteady heat release as is the case for compact flames. Several key control parameters were studied, namely — flame angle, swirling strength, nozzle location. For non-axisymmetric modes such as the commonly occurring 1-T mode, both radial and azimuthal offsets of the nozzle location affected stability. The framework was applied to an optimization study to identify the optimal combination of parameters that minimizes RI for the different nozzles in the multi-nozzle system. In this study, a N-around-1 configuration was studied, and the results indicated that the different nozzles needed to be operated at different flame angles and swirl numbers to result in an overall minimum RI. However, the specific response of the different injectors was not considered. The helical mode distribution at each injector varies as we azimuthally go around the combustor’s injector distribution and thus the most amplified mode and the resulting flame response would be different. To minimize RI, it is important to determine the injector configurations that result in a hydrodynamic profile that minimizes the individual RI for each nozzle. The resulting relationship between the injector’s flow and local hydrodynamics can then be used in a hydrodynamics study of an individual injector so that the most optimal injector is chosen depending on its location in the combustor dump plane.

Acharya, Vishal↗

A New Method for Low Cost Production of Titanium Alloys for Reducing Energy Consumption of Mechanical Systems

This project investigated an innovative manufacturing process intended to minimize the cost of production of titanium materials and components, and increase the adoption of Ti components for energy consuming applications, such as automobiles. A key innovation of the proposed manufacturing approach is a novel Ti powder sintering technology for making titanium materials with ultrafine grain microstructure in the as-sintered state with minimum, or an absence, of post-sintering processes. The new sintering technology is termed Hydrogen Sintering and Phase Transformations (HSPT), and constitutes a promising manufacturing technology that can be used to produce titanium (Ti) materials and components in a near-net-shape form, thus also minimizing machining costs. Our objective was to meet, or possibly surpass, the mechanical property levels for ASTM B348 Grade 5 for wrought Ti-6Al-4V. Although specific applications call for varying mechanical property requirements, ASTM B348 was created for the demanding applications of the aerospace industry, and is the established standard for Ti-6Al-4V. While the primary goal was to meet, or exceed this standard, the team also had the goal of demonstrating this could be done at a significantly lower cost of production. Interim goals of the project were to fully develop this novel sintering process, and provide sufficient baseline testing to make the method practical and attractive to industry. By optimizing the process parameters for the sintering of titanium hydride (TiH 2 ) powders in a hydrogen atmosphere and controlling the phase transformations during and after sintering, the HSPT process was expected to reduce the energy consumption, and thus cost, of making Ti alloys and fabricating Ti components. The process was designed such that no high temperature melting is required for producing Ti alloys; little or no post-sintering processing is needed for producing desired microstructures (and therefore enhanced mechanical properties), and finally, minimum machining is needed to fabricate finished Ti components. An energy analysis within this report provides more detail, but calculated values indicate that the HSPT process is less than half as energy intensive as conventional wrought processing, while producing mechanical properties that are comparable. In addition to the energy savings anticipated from the industrial production of Ti components, a second prong of energy savings resides in the use phase of components produced, primarily from use in the transportation sector. Titanium has a number of material qualities appropriate for the auto industry, particularly low mass and corrosion resistance. By reducing the weight of automobiles and other vehicles, energy costs and CO 2 production will be reduced over the lifetime of the vehicles, and components in corrosive environments on vehicles, such as exhaust systems and other under carriage parts, may not have to be replaced during a vehicle’s lifetime. Our analysis indicates that by replacing only 5.6 kg of steel parts in an auto with Ti components across the entire US fleet would save approximately 486 million gallons of gasoline per year. This correlates to a reduction of 3.6 million metric tons of CO 2 per year. The potential for replacing many more of the steel parts in automobiles with lighter weight titanium components is clear. The project was very successful overall, meeting all milestones and surpassing project goals in terms of mechanical properties and microstructures produced. In addition to tensile properties, fatigue properties were emphasized in the project work. Powder metallurgy processes often have porosity to some degree in their final microstructure, and porosity is a well-known cause of crack initiation and low fatigue performance. Although many automobile applications do not undergo fatigue stress regimes, many others do encounter cyclic stress, and design criteria in the latter case require good fatigue properties. Production and testing of HSPT parts showed excellent tensile properties and fracture toughness, and fatigue properties that exceeded all previously reported powder metallurgy Ti methods, overlapping with wrought processed values. Fatigue limits exceeded 500 MPa and tensile strength exceeded 1,000 MPa while maintaining good ductility. Microstructures produced during the project period easily surpassed pre-project expectations. In addition to producing very fine grains in the as-sintered state (without post sintered thermo-mechanical work), porosity was reduced and industrially relevant microstructures previously undemonstrated in any other powder metallurgy titanium method were produced using HSPT materials. These microstructures, both bi-modal and globularized, were produced with simple post-sinter heat treatments, but without the need for energy intensive mechanical work. The employed heat treatments expanded the available mechanical property range (tensile strength vs. ductility) of the HSPT system in Ti-6Al-4V. The project has resulted in the publication, thus far, of five refereed journal articles and five conference proceedings papers, as well as a patent application, two dissertations and a master’s thesis. Two additional journal articles are currently under review, and at least three others are currently in preparation, with several additional students anticipated to graduate within the coming year. Presentations and papers were a particular focus of the second half of the project, once significant experimentation had been performed and analyzed. As part of our efforts to disseminate information of our results, the Ti research teams within Prof. Fang’s and Prof. Chandran’s research groups had a strong presence at the 13th World Conference on Ti, August 16-20, 2015, in San Diego. Several research groups in the US and in Europe are now performing experiments using the HSPT process. Accompanying efforts to bring HSPT to the Ti community at large, and industry in particular, work has continued with our partners and with other interested industrial Ti users and producers, including Boeing and GKN (a major powder metallurgy parts manufacturer). Commercialization has been a central focus of the final phase of the project, and Reading Alloys signed a provisional licensing agreement in summer of 2015. They are currently seeking an appropriate customer with which to pursue initial parts manufacturing efforts. Other licensing options and partners are continuing to be pursued. The promise of lightweight, strong and corrosion resistant Ti alloys with long fatigue lifetimes for automobile or transportation applications has been the vision of the metal industry since titanium came to the attention of scientists and engineers. The sole limitation of realizing these goals has been cost, which is primarily a function of energy used in production. The HSPT process was shown through this work to be capable of realizing this goal, and facilitating the practical use of titanium in US automotive and other industries.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Ensemble Manufacturing Techniques for Steam Turbine Components Across Length Scales

Faster design to manufacturing requirements were sought for steam turbine components to meet the changing demands of today’s power grid of improved efficiency through operating temperature increases and enhanced operational flexibility from baseload to cyclic operations. Advances in multiple advanced manufacturing (AM) process enabled redesign of turbine components for extreme environments with the potential to reduce cost. AM is of particular interest to improve component functionality, higher temperature capability, and superior durability in large scale steam turbine applications. AM methods have an immense potential to open-up the design space by working directly with the 3D model to produce near-net shapes, enable fast design-manufacturing iterations, thereby significantly reducing product cost and lead-time up to 25 % from current baseline. However, these benefits cannot be fully realized due to the potential for unknown AM processing defects and their resultant effect upon component performance in service. Siemens is partnering with Oak Ridge National Laboratory (ORNL), Electric Power Research Institute (EPRI), and Connecticut Center for Advanced Technology (CCAT) to advance the knowledge of complex process-material interactions for desired microstructures and properties that are closely interlinked to component geometries across different length scales. The proposed program utilized an ensemble of multidisciplinary technologies to accelerate the development of materials, high-throughput experiments for their qualification, and design flexibility/topology optimization for repair/redesign of components to address critical failure mechanisms for improved performance and increased reliability of existing power plant components. The proposed activities, if successfully demonstrated for identified components, will enable paradigm shift in customized manufacturing and accelerated qualification/certification towards increased steam turbine component durability, increased turbine efficiency, and reduced CO 2 emissions in load-following environments compared to today’s technology. Technology maturation is built into the project as successful research will include customized process-component down-selection enabling AM methodologies to be incorporated directly into the existing supply chain. The specific activities of the proposed effort are: 1. Topology optimization of down-selected steam turbine parts that are amenable to additive and hybrid manufacturing for cost/performance improvement. 2. Process-structure-property relationships for five AM processes for steam turbine materials of interest to compare with conventional materials. 3. Perform part/assembly build process using advanced additive/hybrid machine tools followed by quality inspection of the built components for insight into qualification for production scale-up. Steam turbine rig testing of printed components under targeted, well monitored and characterized environmental conditions of for performance comparison of baseline and redesigned components.

36 MATERIALS SCIENCE↗

Programmable design of orthogonal protein heterodimers

Specificity of interactions between two DNA strands, or between protein and DNA, is often achieved by varying bases or side chains coming off the DNA or protein backbone—for example, the bases participating in Watson–Crick pairing in the double helix, or the side chains contacting DNA in TALEN–DNA complexes. By contrast, specificity of protein–protein interactions usually involves backbone shape complementarity1, which is less modular and hence harder to generalize. Coiled-coil heterodimers are an exception, but the restricted geometry of interactions across the heterodimer interface (primarily at the heptad a and d positions2) limits the number of orthogonal pairs that can be created simply by varying side-chain interactions3,4. Here we show that protein–protein interaction specificity can be achieved using extensive and modular side-chain hydrogen-bond networks. We used the Crick generating equations5 to produce millions of four-helix backbones with varying degrees of supercoiling around a central axis, identified those accommodating extensive hydrogen-bond networks, and used Rosetta to connect pairs of helices with short loops and to optimize the remainder of the sequence. Of 97 such designs expressed in Escherichia coli, 65 formed constitutive heterodimers, and the crystal structures of four designs were in close agreement with the computational models and confirmed the designed hydrogen-bond networks. In cells, six heterodimers were fully orthogonal, and in vitro—following mixing of 32 chains from 16 heterodimer designs, denaturation in 5 M guanidine hydrochloride and reannealing—almost all of the interactions observed by native mass spectrometry were between the designed cognate pairs. The ability to design orthogonal protein heterodimers should enable sophisticated protein-based control logic for synthetic biology, and illustrates that nature has not fully explored the possibilities for programmable biomolecular interaction modalities.

Chen, Zibo↗

Iterative reconstruction excursions for Baryon Acoustic Oscillations and beyond

ABSTRACT The density field reconstruction technique has been widely used for recovering the baryon acoustic oscillation (BAO) feature in galaxy surveys that has been degraded due to non-linearities. Recent studies advocated adopting iterative steps to improve the recovery much beyond that of the standard technique. In this paper, we investigate the performance of a few selected iterative reconstruction techniques focusing on the BAO and the broad-band shape of the two-point clustering. We include redshift-space distortions, halo bias, and shot noise and inspect the components of the reconstructed field in Fourier space and in configuration space using both density field-based reconstruction and displacement field-based reconstruction. We find that the displacement field reconstruction becomes quickly challenging in the presence of non-negligible shot noise and therefore present surrogate methods that can be practically applied to a much more sparse field such as galaxies. For a galaxy field, implementing a debiasing step to remove the Lagrangian bias appears crucial for the displacement field reconstruction. We show that the iterative reconstruction does not substantially improve the BAO feature beyond an aggressively optimized standard reconstruction with a small smoothing kernel. However, we find taking iterative steps allows us to use a small smoothing kernel more ‘stably’, i.e. without causing a substantial deviation from the linear power spectrum on large scales. In one specific example we studied, we find that a deviation of 13 per cent in $P(k\sim 0.1\, h{\rm \,\,Mpc^{-1}})$ with an aggressive standard reconstruction can reduce to 3–4 per cent with iterative steps.

79 ASTRONOMY AND ASTROPHYSICS↗

Spectroscopic performance of Low-Gain Avalanche Diodes for different types of radiation

LGADs (Low-Gain Avalanche Diodes or Detectors) are a type of silicon Avalanche Photo-Diodes originally developed for the fast detection of minimum ionizing particles in high-energy physics experiments. Thanks to their fast timing performance, the LGAD paradigm enables detectors to accurately measure minimum ionizing particles with a timing resolution of a few tens of picoseconds. Such a performance is due to a thin substrate and the presence of a moderate signal gain. This internal gain of a few tens is enough to compensate for the reduced charge deposition in the thinner substrate and the noise of fast read-out systems. While LGADs are optimized for the detection of minimum ionizing particles for high-energy particle detectors, it is critical to study their performance for the detection of different types of particle, such as X-rays, gamma-rays, or alphas. In this paper, we evaluate the gain of three types of LGADs: two devices with different geometries and doping profiles fabricated by Brookhaven National Laboratory, and one fabricated by Hamamatsu Photonics with a different process. Since the gain in LGADs depends on the bias voltage applied to the sensor, pulse-height spectra have been acquired for bias voltages spanning from the depletion voltage up to the breakdown voltage. Finally, the signal-to-noise ratio of the generated signals and the shape of their spectra allow us to probe the underlying physics of the multiplication process.

47 OTHER INSTRUMENTATION↗

Wideband radial line slot array antenna

An antenna includes a waveguide defined by a gap between a backplane with radial support ribs and a facesheet, a teardrop-shaped feed pin at a center of the backplane, and a foam spacer between the backplane and facesheet. An outward facing side of the facesheet includes thermal paint. The facesheet includes pairs of through-hole slots for releasing portions of a wave of radiation in the waveguide to generate a transmit-beam or to receive the receive-beam to generate the wave of radiation. The pairs may be disposed as a spiral array about a center of the facesheet. Each of the pairs may include first and second slots. A length of the second slot is oriented approximately perpendicular to a length of the first slot. Dispositions of the slots are set by a computer process. The dispositions optimize a trade-off between transmit and receive gains.

Bray, Matthew G.↗

Feasibility Studies on a Hexagonal-Lattice Core for a World-Class Cold Neutron Source

Cold neutrons have kinetic energies less than 5 meV and wavelengths greater than 4 Α. They can be transported over tens of meters through super-reflecting neutron guides with minimal losses. Cold neutrons are used to investigate the structure of larger molecular systems such as biological materials, polymers and aggregates, due to their preferential interaction with light elements and general ignorance towards heavy ones. Intense beams of cold neutrons are obtained from slowing down a source of thermal energy neutrons - which may be from either a research reactor or spallation neutron source - through some cryogenic moderator such as liquid hydrogen or deuterium. The present reactor at the NIST Center for Neutron Research (NCNR) - NBSR - is such a cold neutron source (CNS) facility which provides cold neutron beams for over 2,000 scientists performing various experiments annually. Feasibility studies on a replacement reactor for the NBSR are underway at NCNR with the primary purpose of optimized cold neutron production. Low enriched uranium (LEU) fuel is required for the new reactor to conform to nuclear non-proliferation agreements. The low thermal power rate of 20 MW is taken as a priority with a fuel cycle length designated as 30 days. A horizontal split compact core with a large D{sub 2}O reflector tank is currently proposed and studied, with the expectation of achieving much better cold neutron performance than the present NIST reactor (NBSR). A preliminary core design has been completed using MCNP6 modeling and simulation. The physics performance characteristics of the proposed new core indicate that the new design is competitive with the most notable existing advanced cold neutron sources. In previous studies, only rectangular shaped fuel elements were considered because they have similar external dimensions as the NBSR fuel elements. However, from a compact core standpoint, a square lattice is not the most effective geometry for a tight configuration. Moreover, the previous studies also showed that the square lattice of the fuel elements left little room to accommodate vertical insertion blade-type control elements. As a result, all control blades had to reside in the D{sub 2}O reflector, which made the design cumbersome (in that case the control blades must penetrate the reflector tank) and neutronically uneconomical. In this summary, a preliminary feasibility study on a hexagonal core lattice is performed to render an alternative geometry for the new reactor (HEX core) to provide sufficient space for the control elements. The identical LEU fuel (U{sub 3}Si{sub 2}/Al) with U-235 enrichment 19.75% is used in the new design. The maximum thermal power and fuel management scheme remain the same as the previous investigations (three 30-day cycled batches for each batch of three fuel elements). The horizontal split compact core concept is also applied in the hexagonal lattice core design, with the objective of creating maximum thermal flux traps between the split core halves. A detailed description of the model for the hexagonal lattice core is presented in the following section. The HEX core design achieves a number of successes over the previous split-core design. Given that much of the motivation of this work was based on implementation of control blades into a concept which lacked them, it is notable that neutron economy was well-preserved in the process of achieving conservatively effective reactivity control; start-up k{sub eff} was in fact increased by 0.23% and peak thermal flux increased by ∼25%. A useful metric in determining the efficacy of resources towards creating an environment for the production of cold neutrons - dubbed the 'quality factor' (QF) - is the ratio of peak thermal neutron flux in a system to the total thermal power produced. Because HEX core's objectives are very focused in comparison to existing research reactors, it is fitting to pursue a design which out-performs all others in terms of some specific performance metric, namely this QF term. While HFIR remains the greatest cold neutron source in the world, it does so through use of HEU fuel (which will be replaced with LEU in the near future), and suffers a greater level of fast neutron contamination that is expected from the HEX design. The new core design achieves these successes due to the hexagonal lattice fuel arrangement, a 13.5% reduction in cladding mass, and a 13.1% reduction in fuel element volume. In spite of a 5.5% reduction in fuel mass, no compromises in reactor performance were noted. Provided the favorable characteristics shown of the control blade design, refueling intervals longer than the prescribed 30 days may be considered. It can be speculated that with these quantitative benefits, the overall capital and continuous costs of the HEX core design will be less than the previously proposed split-core concept.

07 ISOTOPE AND RADIATION SOURCES↗

A critical comparison of CH∙∙∙π versus π∙∙∙π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods

In this study, we have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface, corresponding to the π∙∙∙π (parallel displaced or PD(C 2h ), minimum) and CH∙∙∙π (T-shaped or T(C 2v ), transition state) and tilted T-shaped (or TT(Cs), minimum) bonding scenarios considering both the structure and binding energy. The CCSD(T)/CBS binding energies are -2.65 ± 0.02 (PD), -2.74 ± 0.03 (T), and -2.83 ± 0.01 kcal mol -1 (TT). To this end, the CH∙∙∙π is ~0.2 kcal mol -1 stronger than the π∙∙∙π interaction, whereas the tilting of the CH donating benzene molecule with respect to the other benzene is worth 0.1 kcal mol -1 . As previously discussed in the literature, the MP2 level of theory does not provide a close match for either the energy or structure, yet the SCS-MP2 yields structures in excellent agreement with respect to the CCSD(T) result. It is found that the SCS-MI-MP2 also gives optimized structures very close to SCS-MP2 (within ~0.01 Å of the benchmark). Despite the closer match in structure, the spin-biased MP2 methods (SCS-, SCS-MI-, and SOS-MP2) incorrectly predict the relative stabilities of the isomers. That said, none of the spin biased MP2 methods offers a good compromise between energy and structure for the systems examined. Finally, the CCSD(T)/CBS benchmarks were used to assess the performance of 13 DFT functionals selected from different rungs of Jacob's ladder. Several functionals such as TPSS-D3, B3LYP-D3, B97-D, B97-D3, and B2PLYP-D3 provided a good description of the binding energies for both CH∙∙∙π and π∙∙∙π interactions, yielding values within 6% of the CCSD(T)/CBS benchmark values. Unlike the MP2 methods, these functionals correctly predict the relative stability of the PD(C 2h ) and T(C 2v ) dimers. Further, we find that there is no systematic improvement as Jacob's ladder is ascended (increased complexity of functional). The best functionals that result in a good compromise between structure and energy accuracy are B97-D3 and B2PLYP-D3 for both the CH∙∙∙π and π∙∙∙π interaction. Despite the impressive performance of these functionals, a challenge that remains is ensuring the transferability of these density functionals in accurately describing the interaction between dimers of larger aromatic molecules, the latter requiring high-level benchmarks for these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

SU-F-J-86: Method to Include Tissue Dose Response Effect in Deformable Image Registration

Purpose: Organ changes shape and size during radiation treatment due to both mechanical stress and radiation dose response. However, the dose response induced deformation has not been considered in conventional deformable image registration (DIR). A novel DIR approach is proposed to include both tissue elasticity and radiation dose induced organ deformation. Methods: Assuming that organ sub-volume shrinkage was proportional to the radiation dose induced cell killing/absorption, the dose induced organ volume change was simulated applying virtual temperature on each sub-volume. Hence, both stress and heterogeneity temperature induced organ deformation. Thermal stress finite element method with organ surface boundary condition was used to solve deformation. Initial boundary correspondence on organ surface was created from conventional DIR. Boundary condition was updated by an iterative optimization scheme to minimize elastic deformation energy. The registration was validated on a numerical phantom. Treatment dose was constructed applying both the conventional DIR and the proposed method using daily CBCT image obtained from HN treatment. Results: Phantom study showed 2.7% maximal discrepancy with respect to the actual displacement. Compared with conventional DIR, subvolume displacement difference in a right parotid had the mean±SD (Min, Max) to be 1.1±0.9(−0.4∼4.8), −0.1±0.9(−2.9∼2.4) and −0.1±0.9(−3.4∼1.9)mm in RL/PA/SI directions respectively. Mean parotid dose and V30 constructed including the dose response induced shrinkage were 6.3% and 12.0% higher than those from the conventional DIR. Conclusion: Heterogeneous dose distribution in normal organ causes non-uniform sub-volume shrinkage. Sub-volume in high dose region has a larger shrinkage than the one in low dose region, therefore causing more sub-volumes to move into the high dose area during the treatment course. This leads to an unfavorable dose-volume relationship for the normal organ. Without including this effect in DIR, treatment dose in normal organ could be underestimated affecting treatment evaluation and planning modification. Acknowledgement: Partially Supported by Elekta Research Grant.

60 APPLIED LIFE SCIENCES↗

Development of Additive Manufacturing for Ceramic Matrix Composite Vanes

This report discusses the development of additive manufacturing for polymer-derived ceramic materials to create novel cooled gas turbine airfoils made from ceramics. Gas turbine engines have extremely high temperatures in the hot section of the engine that exceed the melting point of nickel superalloy materials that the engine is made from. Advanced cooling technologies have been developed over decades for metallic parts. Ceramic materials have higher temperature capabilities than superalloys, but are difficult to shape in the complex designs used in modern turbines. Several thrusts were investigated during the project, including development of higher material strength resins, improvement of ultraviolet (UV) photopolymerization and post-processing techniques to increase survivability of ceramic parts, thermomechanical modeling of novel ceramic airfoil designs for higher cooling effectiveness, and experimental validation of the modeling and manufacturing in a turbine vane test facility at nondimensional conditions that are relevant to modern gas turbines. Some major findings of the work include a significant increase in ceramic survivability during pyrolysis (a high temperature process that converts the organic material to a ceramic) by adjusting the composition ratios of the resins, as well as a tolulene soak after printing to remove unreacted polymer material. Thermomechanical optimization of the internal cooling structure indicated that a high density pin fin array would enable an 80% increase in overall cooling effectiveness relative to a baseline geometry, which was later verified during experimental testing in a high speed linear cascade. Ceramic vanes were tested at Mach numbers of up to 0.9 which is relevant to modern gas turbines. High temperature capability of the ceramic vanes was not tested in this work.

36 MATERIALS SCIENCE↗

Computational modeling and neutron imaging to understand interface shape and solute segregation during the vertical gradient freeze growth of BaBrCl:Eu

In this work we apply continuum models to analyze phase change, heat transfer, fluid flow, solute transport, and segregation in order to understand prior neutron imaging observations of the vertical gradient freeze growth of Eu-doped BaBrCl. The models provide a rigorous framework in which to understand the mechanisms that are responsible for the complicated evolution of interface shape and dopant distribution in the growth experiment. We explain how a transition in the solid/liquid interface shape from concave to convex is driven by changes in radial heat transfer caused by furnace design. We also provide a mechanistic explanation of how dynamic growth conditions and changes of the flow structure in the melt result in complicated segregation patterns in this system. A growth pause caused by controller lock-up is shown to result in a band of solute depletion in accordance with classical theory. However, changing flow patterns during growth result in a non-monotonic axial distribution of solute that cannot be explained by simple application of classical segregation models. We assert that the approach presented here, namely the use of rigorous models in conjunction advanced diagnostics, such as neutron imaging, provides an exciting path forward for process optimization and control, accelerating the incremental advances that have, in the past, typically relied on empiricism, experience, and intuition.

36 MATERIALS SCIENCE↗