Massively Parallel Constrained Force Algorithm for MD Simulation of Polymers and Dendrimers
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Algorithm Parallel Constrained Force↗
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Constraining the Statistics of Population III Binaries
We perform a cosmological simulation in order to model the growth and evolution of Population III (Pop III) stellar systems in a range of host minihalo environments. A Pop III multiple system forms in each of the ten minihaloes, and the overall mass function is top-heavy compared to the currently observed initial mass function in the Milky Way. Using a sink particle to represent each growing protostar, we examine the binary characteristics of the multiple systems, resolving orbits on scales as small as 20 AU. We find a binary fraction of approx. 36, with semi-major axes as large as 3000 AU. The distribution of orbital periods is slightly peaked at approx. < 900 yr, while the distribution of mass ratios is relatively flat. Of all sink particles formed within the ten minihaloes, approx. 50 are lost to mergers with larger sinks, and 50 of the remaining sinks are ejected from their star-forming disks. The large binary fraction may have important implications for Pop III evolution and nucleosynthesis, as well as the final fate of the first stars.
Statistics↗
Constraining Landscape History and Glacial Erosivity Using Paired Cosmogenic Nuclides in Upernavik, Northwest Greenland
High-latitude landscape evolution processes have the potential to preserve old, relict surfaces through burial by cold-based, nonerosive glacial ice. To investigate landscape history and age in the high Arctic, we analyzed in situ cosmogenic Be(sup 10) and Al (sup 26) in 33 rocks from Upernavik, northwest Greenland. We sampled adjacent bedrock-boulder pairs along a 100 km transect at elevations up to 1000 m above sea level. Bedrock samples gave significantly older apparent exposure ages than corresponding boulder samples, and minimum limiting ages increased with elevation. Two-isotope calculations Al(sup26)/B(sup 10) on 20 of the 33 samples yielded minimum limiting exposure durations up to 112 k.y., minimum limiting burial durations up to 900 k.y., and minimum limiting total histories up to 990 k.y. The prevalence of BE(sup 10) and Al(sup 26) inherited from previous periods of exposure, especially in bedrock samples at high elevation, indicates that these areas record long and complex surface exposure histories, including significant periods of burial with little subglacial erosion. The long total histories suggest that these high elevation surfaces were largely preserved beneath cold-based, nonerosive ice or snowfields for at least the latter half of the Quaternary. Because of high concentrations of inherited nuclides, only the six youngest boulder samples appear to record the timing of ice retreat. These six samples suggest deglaciation of the Upernavik coast at 11.3 +/- 0.5 ka (average +/- 1 standard deviation). There is no difference in deglaciation age along the 100 km sample transect, indicating that the ice-marginal position retreated rapidly at rates of approx.120 m yr(sup−1).
glacial↗
Use of the NLPQLP Sequential Quadratic Programming Algorithm to Solve Rotorcraft Aeromechanical Constrained Optimisation Problems
Optimization of the control vector, configuration and aerodynamic surface design potentially offers significant performance enhancement to rotorcraft systems. These analyses indicated that non-linear programming methods that solve a sequence of related quadratic-programming sub-problems could be used successfully to solve these problems. Accordingly, a license for one of the latest versions of Professor Schittkowski's very successful Sequential Quadratic Programming NLPQLP software was obtained and used to experiment and analyze typical optimization problems of the type encountered in various rotorcraft wind tunnel and flight tests. Emphasis was directed toward obtaining efficiency, robustness and speed in computation.
Use of the NLPQLP↗
Quality Practices for Highly-Constrained Projects
The presentation provides guidance and recommendations for the implementation of quality practices for space system development projects that have constraints, such that the full suite of traditional or "best" standard practices cannot be applied.
Streamlined quality↗
Multiobjective Constrained Symbolic Regression for Predictive Modeling of Material Creep Behavior
When creep testing is repeated on samples of the same alloy under the same parametric conditions (i.e., stress and temperature), the resulting strain/time curves can vary from each other considerably as shown in Figure 1 [1]. The time required to creep test a material to rupture can extend to the order of years. Because of this, a numerical model that can quickly analyze the incomplete results of an ongoing experiment to predict 1) the incomplete portion of the strain/time curve leading up to the rupture point and 2) the rupture point itself would be of great utility to the materials community. Such a model has the potential to save 1) the time required to finish running the experiment to rupture 2) the associated monetary cost of finishing said experiment. Furthermore, it would be advantageous if the predictive model could give a parametric function modeling strain/time curves for material scientists to investigate the impact of the temperature and stress parameters on the resulting creep behavior. This work introduces a piecewise symbolic regression algorithm to predict the remainder of the strain/time curve. Preliminary results show good model performance.
36 MATERIALS SCIENCE↗
N and P constrain C in ecosystems under climate change: Role of nutrient redistribution, accumulation, and stoichiometry
Abstract We use the Multiple Element Limitation (MEL) model to examine responses of 12 ecosystems to elevated carbon dioxide (CO 2 ), warming, and 20% decreases or increases in precipitation. Ecosystems respond synergistically to elevated CO 2 , warming, and decreased precipitation combined because higher water‐use efficiency with elevated CO 2 and higher fertility with warming compensate for responses to drought. Response to elevated CO 2 , warming, and increased precipitation combined is additive. We analyze changes in ecosystem carbon (C) based on four nitrogen (N) and four phosphorus (P) attribution factors: (1) changes in total ecosystem N and P, (2) changes in N and P distribution between vegetation and soil, (3) changes in vegetation C:N and C:P ratios, and (4) changes in soil C:N and C:P ratios. In the combined CO 2 and climate change simulations, all ecosystems gain C. The contributions of these four attribution factors to changes in ecosystem C storage varies among ecosystems because of differences in the initial distributions of N and P between vegetation and soil and the openness of the ecosystem N and P cycles. The net transfer of N and P from soil to vegetation dominates the C response of forests. For tundra and grasslands, the C gain is also associated with increased soil C:N and C:P. In ecosystems with symbiotic N fixation, C gains resulted from N accumulation. Because of differences in N versus P cycle openness and the distribution of organic matter between vegetation and soil, changes in the N and P attribution factors do not always parallel one another. Differences among ecosystems in C‐nutrient interactions and the amount of woody biomass interact to shape ecosystem C sequestration under simulated global change. We suggest that future studies quantify the openness of the N and P cycles and changes in the distribution of C, N, and P among ecosystem components, which currently limit understanding of nutrient effects on C sequestration and responses to elevated CO 2 and climate change.
54 ENVIRONMENTAL SCIENCES↗
Topographically driven differences in energy and water constrain climatic control on forest carbon sequestration
Mountains are vital to ecosystems and human society given their influence on global carbon and water cycles. Yet the extent to which topography regulates montane forest carbon uptake and storage remains poorly understood. To address this knowledge gap, we compared forest aboveground carbon loading to topographic metrics describing energy balance and water availability across three headwater catchments of the Boulder Creek Watershed, Colorado, USA. The catchments range from 1800 to 3500 m above mean sea level with 46–102 cm/yr mean annual precipitation and -1.2° to 12.3°C mean annual temperature. In all three catchments, we found mean forest carbon loading consistently increased from ridges (27 ± 19 Mg C ha) to valley bottoms (60 ± 28 Mg C ha). Low topographic positions held up to 185 ± 76 Mg C ha, more than twice the peak value of upper positions. Toe slopes fostered disproportionately high net carbon uptake relative to other topographic positions. Carbon storage was on average 20–40 Mg C ha greater on north to northeast aspects than on south to southwest aspects, a pattern most pronounced in the highest elevation, coldest and wettest catchment. Both the peak and mean aboveground carbon storage of the three catchments, crossing an 11°C range in temperature and doubling of local precipitation, defied the expectation of an optimal elevation-gradient climatic zone for net primary production. These results have important implications for models of forest sensitivity to climate change, as well as to predicted estimates of continental carbon reservoirs.
54 ENVIRONMENTAL SCIENCES↗
Low-rank solution of an optimal control problem constrained by random Navier-Stokes equations
Not provided.
Computer Science↗
Data–driven and constrained optimization of semi–local exchange and nonlocal correlation functionals for materials and surface chemistry
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Herein, we present an empirical approach to simultaneously optimize semi-local exchange and nonlocal correlation of a density functional approximation to improve these energetics. A combination of reference data for solid bulk, surface, and gas-phase chemistry and physical exchange-correlation model constraints leads to the VCML-rVV10 exchange-correlation functional. Owing to the variety of training data, the applicability of VCML-rVV10 extends beyond surface chemistry simulations. It provides optimized gas phase reaction energetics and an accurate description of bulk lattice constants and elastic properties.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Fully automatic multi-organ segmentation for head and neck cancer radiotherapy using shape representation model constrained fully convolutional neural networks
Experiments on clinical datasets of H&N patients demonstrated the effectiveness of the proposed deep neural network segmentation method for multi-organ segmentation on volumetric CT scans. Additionally, the accuracy and robustness of the segmentation were further increased by incorporating shape priors using SMR. The proposed method showed competitive performance and took shorter time to segment multiple organs in comparison to state of the art methods.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
Multiscale plasticity of geomaterials predicted via constrained optimization‐based granular micromechanics
Abstract A general framework to derive nonlinear elastic and elastoplastic material models from granular micromechanics is proposed, where a constraint‐based variational structure is introduced to classical grain contact‐based homogenization methods of hyperelasticity. Like the classical hyperelastic methods, reference solutions for closed‐form hyperelastic material models are analytically derived from the grain‐scale contact mechanics. However, unlike prior methods, the proposed homogenization framework defines closed‐form hyperelastoplastic material models that extend multiscale variational methods to granular plasticity. The proposed framework is used to develop novel granular micromechanics‐based macroscopic models for a Mises type solid, Drucker–Prager type plasticity, and grain‐contact cohesive‐debonding with a deviatorically and volumetrically coupled nonlinearly elastic response. Macroscopic plastic parameters and yield criteria are explicitly related to their microscale counterparts, for example, the friction coefficient governing intergranular slip. Numerical examples and comparison to measurements from the literature, including triaxial compaction of concrete, are provided to investigate model predictions and demonstrate calibration to experimental data.
Bryant, E. C.↗
β-Octabromo- and β-Octakis(trifluoromethyl)isocorroles: New Sterically Constrained Macrocyclic Ligands
Here, we present a study of the acid-induced demetalation of two sterically hindered copper corroles, Cu β-octabromo-meso-triphenylcorrole (Cu[Br 8 TPC]) and β-octakis(trifluoromethyl)-meso-tris(p-methoxyphenyl)corrole (Cu[(CF 3 ) 8 TpOMePC]). Unlike reductive demetalation, which affords the free-base β-octabromocorrole, demetalation of Cu[Br 8 TPC] under non- reductive conditions (CHCl 3 /H 2 SO 4 ) resulted in moderate yields of free-base 5- and 10-hydroxy isocorroles. The isomeric free bases could be complexed to Co II and Ni II , affording stable complexes. Only reductive demetalation was found to work for Cu[(CF 3 ) 8 TpOMePC], affording a highly saddled, hydrated corrole, H 3 [5-OH,10-H-(CF 3 ) 8 TpOMePC], where the elements of water had added across C5 and C10. Interaction of this novel free base with Co II resulted in Co[iso-10-H-[CF 3 ) 8 TpOMePC], a Co II 10-hydro isocorrole. Finally, the new metal complexes were all characterized by single-crystal X-ray diffraction analysis and, despite their sterically hindered nature, were found to exhibit almost perfectly planar isocorrole cores.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Constrained power reference control for wind turbines
The cost of wind energy can be reduced by controlling the power reference of a turbine to increase energy capture, while maintaining load and generator speed constraints. We apply standard torque and pitch controllers to the direct inputs of the turbine and use their set points to change the power output and reduce generator speed and blade load transients. A power reference controller increases the power output when conditions are safe and decreases it when problematic transient events are expected. Transient generator speeds and blade loads are estimated using a gust measure derived from a wind speed estimate. A hybrid controller decreases the power rating from a maximum allowable power. Compared to a baseline controller, with a constant power reference, the proposed controller results in generator speeds and blade loads that do not exceed the original limits, increases tower fore-aft damage equivalent loads by 1%, and increases the annual energy production by 5%.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Attempting to close the loop on the Oslo technique at 198Au: Constraining the nuclear spin distribution
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Koehler, Paul E.↗