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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Mechanophores (MPs), stimuli-responsive molecules that respond chromatically to mechanochemical reactions, are important for understanding the coupling between mechanics and chemistry as well as in engineering applications. However, the atomic-level understanding of their activation originates from gas phase studies or under simple linear elongation forces directly on molecules or polymer chains containing MPs. The effect of many-body distortions, pervasive in condensed-phase applications, is not understood. Therefore, we performed large-scale molecular dynamics (MD) simulations of a poly(methyl methacrylate)-spiropyran copolymer under dynamic mechanical loading and studied the activation of the MP under various conditions from dynamical compression to tension during unloading. Detailed analysis of the all-atom MD trajectories shows that the MP blocks experience significant many-body intramolecular distortion that can significantly decrease the activation barrier as compared with when deformation rates are slow relative to molecular relaxation time scales. Here we find that the reactivity of MPs under material compression states is governed by many-body effects of intramolecular torsions, whereas under tension, the reactions are governed by tensile stresses.
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Visualizing hydrogen atoms in biological materials is one of the biggest remaining challenges in biophysical analysis. While X-ray techniques have unrivaled capacity for high-throughput structure determination, neutron diffraction is uniquely sensitive to hydrogen atom positions in crystals of biological materials and can provide a more complete picture of the atomic and electronic structures of biological macromolecules. This information can be essential in providing predictive understanding and engineering control of key biological processes, for example, in catalysis, ligand binding and light harvesting, and to guide bioengineering of enzymes and drug design. One very common and large capability gap for all neutron atomic resolution single-crystal diffractometers is the weak flux of available neutron beams, which results in limited signal-to-noise ratios giving a requirement for sample volumes of at least 0.1 mm 3 . The ability to operate on crystals an order of magnitude smaller (0.01 mm 3 ) will open up new and more complex systems to studies with neutrons which will help in our understanding of enzyme mechanisms and enable us to improve drugs against multi resistant bacteria. With this is mind, an extended wide-angle Laue diffractometer, `Ewald', has been designed, which can collect data using crystal volumes below 0.01 mm 3 .
The AT-HVCM, achieved by series-stacking the dual-function resonant filter capacitors following each rectification stage, is the baseline design for the PPU project at the SNS [1]. The project requires three AT-HVCM modulators to power 28 additional 700kW klystrons and associated high beta cavities to accelerate 38mA of beam current to 1.3GeV. Each modulator produces an 82 kV, 120A output pulse of 1.35ms duration at a 60Hz repetition rate. The AT design approach improves upon the existing HVCM topology, reducing stresses on the H bridge IGBTs using zero voltage (ZVS) and current switching (ZCS) techniques and on the resonant filter capacitors by limiting voltage reversal. This paper reviews the prototype development progress, currently focused on evaluating system reliability, and discusses some design techniques to achieve the modulator performance requirements.
Prompted by the need for radiation-resistant permanent magnets for insertion devices (IDs) of high-brilliance next-generation synchrotrons such as the National Synchrotron Light Source II, the demagnetization of Nd 2 Fe 14 B and Pr 2 Fe 14 B was studied after exposure to a mixed irradiating field. Degradation and damage of the permanent magnetic material by components of electromagnetic showers induced in magnets by intense high-energy electron beams will alter the magnetic field structure of the IDs. Plate-like Nd 2 Fe 14 B magnets were irradiated to 1.8 Grad dose and were evaluated against Pr 2 Fe 14 B magnets irradiated to a lower dose of 20 Mrad. In addition, annular Sm 2 Co 17 and Nd 2 Fe 14 B magnets integrated within a ferrofluidic feedthrough (FFFT) rotary seal were also irradiated to dose levels of 2 Grad for Sm 2 Co 17 and 20 Mrad for Nd 2 Fe 14 B. Post-irradiation measurements of the magnetic intensity revealed that severe demagnetization exceeding 85% occurs in Nd 2 Fe 14 B magnets after only 50 Mrad dose and over 87% for Pr 2 Fe 14 B after 10 Mrad dose. The annular-shaped Sm 2 Co 17 magnets of the FFFTs were almost insensitive to irradiation up to a dose of 2 Grad. Annular-shaped Nd 2 Fe 14 B magnets also showed resistance to demagnetization, a direct consequence of the annular shape which is characterized by the removal of the stronger demagnetizing field present at the center of a disk-like magnet. As a result, the sensitivity of boron-based permanent magnets to neutron energy (thermal versus fast) was also assessed via specifically designed experiments and discussed.
Cosmogenic high-energy neutrons are a ubiquitous, difficult to shield, poorly measured background. Above ground the high-energy neutron energy-dependent flux has been measured, with significantly varying results. Below ground, high-energy neutron fluxes are largely unmeasured. Here we present a reconstruction algorithm to unfold the incident neutron energy-dependent flux measured using the Multiplicity and Recoil Spectrometer (MARS), simulated test cases to verify the algorithm, and provide a new measurement of the above ground high-energy neutron energy-dependent flux with a detailed systematic uncertainty analysis. Uncertainty estimates are provided based upon the measurement statistics, the incident angular distribution, the surrounding environment of the Monte Carlo model, and the MARS triggering efficiency. Quantified systematic uncertainty is dominated by the assumed incident neutron angular distribution and surrounding environment of the Monte Carlo model. The energy-dependent neutron flux between 90 MeV and 400 MeV is reported. Between 90 MeV and 250 MeV the MARS results are comparable to previous Bonner sphere measurements. Over the total energy regime measured, the MARS result are located within the span of previous measurements. Lastly, these results demonstrate the feasibility of future below ground measurements with MARS.
An mcpl of simulated neutron events captured at a location 20 cm upstream of the sample position.
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