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At least 1,243 records · Page 69

Multiscale simulation of integrated energy system and electricity market interactions

Accelerating the deep decarbonization of the world's electric grids requires the coordination of complex energy systems and infrastructures across timescales from seconds to decades. Here, we present a new multiscale simulation framework that integrates process- and grid-centric modeling paradigms to better design, operate, and control integrated energy systems (IESs), which combine multiple technologies, in wholesale energy markets. Traditionally, IESs are analyzed with a process-centric paradigm such as levelized cost of electricity (LCOE) or annualized net revenue, ignoring important interactions with electricity markets. This framework explicitly models the complex interactions between an IES's bidding, scheduling, and control decisions and the energy market's clearing and settlement processes, while incorporating operational uncertainties. Through two case studies, we show the importance of understanding and quantifying complex resource-grid interactions. In case study 1, we demonstrate that optimized bidding from one resource shifts the profit distribution for all energy systems in the market. This result suggests new and more flexible IES technologies can disrupt the economics of all market participants, possibly leading to accelerated retirements of less flexible resources. Interestingly, the optimized bidding has little impact on grid-level aggregate statistics, such as total generation costs and renewable penetration rate. While aggregate modeling strategies may remain valid under some IES adoption scenarios for analysis focused on regional outcomes, direct comparisons of IES technologies at specific locations without considering these interactions may lead to misleading or incorrect conclusions. In case study 2, we consider the design and flexible operation of IESs that hybridize conventional generators with energy storage. Through a sensitivity analysis, we find that as the size of the storage system increases, the total number of start-ups for coal- and natural gas-based IESs reduced by 25% and 33.6%, and the total thermal generator ramping (i.e., mileage) reduced by 86.5% and 62.5%, respectively. This shows the primary benefit of storage may not be reduced operational costs (which do not change significantly) but fewer start-ups and less ramping, which may greatly simplify the design, operation, and control of carbon capture systems. The new modeling and optimization capabilities from this work enable the coupling of rigorous, dynamic process models with grid-level production cost models to quantitatively identify the nuanced interdependencies across these vast timescales that must be addressed to realize clean, safe, and secure energy production. Moreover, the proposed general multiscale simulation framework is applicable to all IES technologies and can be easily extended to consider other energy carriers (e.g., hydrogen, ammonia) and energy infrastructures (e.g., natural gas pipelines).

24 POWER TRANSMISSION AND DISTRIBUTION↗

Analysis of fuel using the Direct LSC method determination of bio-originated fuel in the presence of quenching

A modified version of the Direct LSC method to correct for quenching effect was investigated for the determination of bio-originated fuel content in fuel samples produced from multiple biological starting materials. The modified method was found to be accurate in determining the percent bio-originated fuel to within 5% of the actual value for samples with quenching effects ≤43%. Analysis of highly quenched samples was possible when diluted with the exception of one sample with a 100% quenching effect.

bio-originated fuel↗

Spectroscopic Needs for Imaging Dark Energy Experiments

Ongoing and near-future imaging-based dark energy experiments are critically dependent upon photometric redshifts (a.k.a. photo-z’s): i.e., estimates of the redshifts of objects based only on flux information obtained through broad filters. Higher-quality, lower-scatter photo-z’s will result in smaller random errors on cosmological parameters; while systematic errors in photometric redshift estimates, if not constrained, may dominate all other uncertainties from these experiments. The desired optimization and calibration is dependent upon spectroscopic measurements for secure redshift information; this is the key application of galaxy spectroscopy for imaging-based dark energy experiments. Hence, to achieve their full potential, imaging-based experiments will require large sets of objects with spectroscopically-determined redshifts, for two purposes: Training: Objects with known redshift are needed to map out the relationship between object color and z (or, equivalently, to determine empirically-calibrated templates describing the rest-frame spectra of the full range of galaxies, which may be used to predict the color-z relation). The ultimate goal of training is to minimize each moment of the distribution of differences between photometric redshift estimates and the true redshifts of objects, making the relationship between them as tight as possible. The larger and more complete our “training set” of spectroscopic redshifts is, the smaller the RMS photo-z errors should be, increasing the constraining power of imaging experiments; Requirements: Spectroscopic redshift measurements for ~30,000 objects over >~15 widely-separated regions, each at least ~20 arcmin in diameter, and reaching the faintest objects used in a given experiment, will likely be necessary if photometric redshifts are to be trained and calibrated with conventional techniques. Larger, more complete samples (i.e., with longer exposure times) can improve photo-z algorithms and reduce scatter further, enhancing the science return from planned experiments greatly (increasing the Dark Energy Task Force figure of merit by up to ~50%); Options: This spectroscopy will most efficiently be done by covering as much of the optical and near-infrared spectrum as possible at modestly high spectral resolution (λ/Δλ > ~3000), while maximizing the telescope collecting area, field of view on the sky, and multiplexing of simultaneous spectra. The most efficient instrument for this would likely be either the proposed GMACS/MANIFEST spectrograph for the Giant Magellan Telescope or the OPTIMOS spectrograph for the European Extremely Large Telescope, depending on actual properties when built. The PFS spectrograph at Subaru would be next best and available considerably earlier, c. 2018; the proposed ngCFHT and SSST telescopes would have similar capabilities but start later. Other key options, in order of increasing total time required, are the WFOS spectrograph at TMT, MOONS at the VLT, and DESI at the Mayall 4 m telescope (or the similar 4MOST and WEAVE projects); of these, only DESI, MOONS, and PFS are expected to be available before 2020. Table 2-3 of this white paper summarizes the observation time required at each facility for strawman training samples. To attain secure redshift measurements for a high fraction of targeted objects and cover the full redshift span of future experiments, additional near-infrared spectroscopy will also be required; this is best done from space, particularly with WFIRST-2.4 and JWST; Calibration: The first several moments of redshift distributions (the mean, RMS redshift dispersion, etc.), must be known to high accuracy for cosmological constraints not to be systematics-dominated (equivalently, the moments of the distribution of differences between photometric and true redshifts could be determined instead). The ultimate goal of calibration is to characterize these moments for every subsample used in analyses - i.e., to minimize the uncertainty in their mean redshift, RMS dispersion, etc. – rather than to make the moments themselves small. Calibration may be done with the same spectroscopic dataset used for training if that dataset is extremely high in redshift completeness (i.e., no populations of galaxies to be used in analyses are systematically missed). Accurate photo-z calibration is necessary for all imaging experiments; Requirements: If extremely low levels of systematic incompleteness (<~0.1%) are attained in training samples, the same datasets described above should be sufficient for calibration. However, existing deep spectroscopic surveys have failed to yield secure redshifts for 30–60% of targets, so that would require very large improvements over past experience. This incompleteness would be a limiting factor for training, but catastrophic for calibration. If <~0.1% incompleteness is not attainable, the best known option for calibration of photometric redshifts is to utilize cross-correlation statistics in some form. The most direct method for this uses cross-correlations between positions on the sky of bright objects of known spectroscopic redshift with the sample of objects that we wish to calibrate the redshift distribution for, measured as a function of spectroscopic z. For such a calibration, redshifts of ~100,000 objects over at least several hundred square degrees, spanning the full redshift range of the samples used for dark energy, would be necessary; and Options: The proposed BAO experiment eBOSS would provide sufficient spectroscopy for basic calibrations, particularly for ongoing and near-future imaging experiments. The planned DESI experiment would provide excellent calibration with redundant cross-checks, but will start after the conclusion of some imaging projects. An extension of DESI to the Southern hemisphere would provide the best possible calibration from cross-correlation methods for DES and LSST. We thus anticipate that our two primary needs for spectroscopy – training and calibration of photometric redshifts – will require two separate solutions. For ongoing and future projects to reach their full potential, new spectroscopic samples of faint objects will be needed for training; those new samples may be suitable for calibration, but the latter possibility is uncertain. In contrast, wide-area samples of bright objects are poorly suited for training, but can provide high-precision calibrations via cross-correlation techniques. Additional training/calibration redshifts and/or host galaxy spectroscopy would enhance the use of supernovae and galaxy clusters for cosmology. We also summarize additional work on photometric redshift techniques that will be needed to prepare for data from ongoing and future dark energy experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

Mitogen-activated protein kinase kinase 1/2 inhibition and angiotensin II converting inhibition in mice with cardiomyopathy caused by lamin A/C gene mutation

Highlights: • Both ACE and MEK1/2 inhibition are beneficial on cardiac function in Lmna cardiomyopathy. • MEK1/2 inhibitor has beneficial effects beyond ACE inhibition for Lmna cardiomyopathy. • These results provide further preclinical rationale for a clinical trial of a MEK1/2 inhibitor. - Abstract: Background: Mutations in the LMNA gene encoding A-type nuclear lamins can cause dilated cardiomyopathy with or without skeletal muscular dystrophy. Previous studies have shown abnormally increased extracellular signal-regulated kinase 1/2 activity in hearts of Lmna{sup H222P/H222P} mice, a small animal model. Inhibition of this abnormal signaling activity with a mitogen-activated protein kinase kinase 1/2 (MEK1/2) inhibitor has beneficial effects on heart function and survival in these mice. However, such treatment has not been examined relative to any standard of care intervention for dilated cardiomyopathy or heart failure. We therefore examined the effects of an angiotensin II converting enzyme (ACE) inhibitor on left ventricular function in Lmna{sup H222P/H222P} mice and assessed if adding a MEK1/2 inhibitor would provide added benefit. Methods: Male Lmna{sup H222P/H222P} mice were treated with the ACE inhibitor benazepril, the MEK1/2 inhibitor selumetinib or both. Transthoracic echocardiography was used to measure left ventricular diameters and fractional shortening was calculated. Results: Treatment of Lmna{sup H222P/H222P} mice with either benazepril or selumetinib started at 8 weeks of age, before the onset of detectable left ventricular dysfunction, lead to statistically significantly increased fractional shortening compared to placebo at 16 weeks of age. There was a trend towards a great value for fractional shortening in the selumetinib-treated mice. When treatment was started at 16 weeks of age, after the onset of left ventricular dysfunction, the addition of selumetinib treatment to benazepril lead to a statistically significant increase in left ventricular fractional shortening at 20 weeks of age. Conclusions: Both ACE inhibition and MEK1/2 inhibition have beneficial effects on left ventricular function in Lmna{sup H222P/H222P} mice and both drugs together have a synergistic benefit when initiated after the onset of left ventricular dysfunction. These results provide further preclinical rationale for a clinical trial of a MEK1/2 inhibitor in addition to standard of care in patients with dilated cardiomyopathy caused by LMNA mutations.

60 APPLIED LIFE SCIENCES↗

PRR11 regulates late-S to G2/M phase progression and induces premature chromatin condensation (PCC)

Recently, we have demonstrated that proline-rich protein 11 (PRR11) is a novel tumor-related gene product likely implicated in the regulation of cell cycle progression as well as lung cancer development. However, its precise role in cell cycle progression remains unclear. In the present study, we have further investigated the expression pattern and functional implication of PRR11 during cell cycle in detail in human lung carcinoma-derived H1299 cells. According to our immunofluorescence study, PRR11 was expressed largely in cytoplasm, the amount of PRR11 started to increase in the late S phase, and was retained until just before mitotic telophase. Consistent with those observations, siRNA-mediated knockdown of PRR11 caused a significant cell cycle arrest in the late S phase. Intriguingly, the treatment with dNTPs further augmented PRR11 silencing-mediated S phase arrest. Moreover, knockdown of PRR11 also resulted in a remarkable retardation of G2/M progression, and PRR11-knockdown cells subsequently underwent G2 phase cell cycle arrest accompanied by obvious mitotic defects such as multipolar spindles and multiple nuclei. In addition, forced expression of PRR11 promoted the premature Chromatin condensation (PCC), and then proliferation of PRR11-expressing cells was massively attenuated and induced apoptosis. Taken together, our current observations strongly suggest that PRR11, which is strictly regulated during cell cycle progression, plays a pivotal role in the regulation of accurate cell cycle progression through the late S phase to mitosis. - Highlights: • PRR11 started to increase in the late S phase and was retained until just before mitotic telophase. • PRR11-knockdown caused a significant cell cycle arrest in the late S phase and G2 phase. • The treatment with dNTPs further augmented PRR11 silencing-mediated S phase arrest. • PRR11-knockdown led to multipolar spindles and multiple nuclei. • Forced expression of PRR11 promoted the PCC and inhibited cell proliferation.

60 APPLIED LIFE SCIENCES↗

circRNA expression analysis in lung adenocarcinoma: comparison of paired fresh frozen and formalin-fixed paraffin-embedded specimens

Highlights: • First comparison of circRNA expression from paired fresh frozen and FFPE specimens. • Good correlation in circRNAs expression data utilizing fresh frozen or FFPE tissues. • Samples clustered correctly by differentially expressed circRNAs in either group. • Three differentially expressed circRNAs in lung cancers verified by qRT-PCR assay. • circRNA-miRNA-protein coding gene regulation network analyzed by bioinformatics tools. Circular RNA (circRNAs) is a novel class of endogenous non-coding RNAs which is widely involved in carcinogenesis. Archived formalin-fixed paraffin-embedded (FFPE) specimens represent valuable resources for cancer research. Currently there is a lack of systematic analysis on the feasibility of circRNAs expression analysis using FFPE samples. Here, we reported the first comparison study of circRNA expression from paired fresh frozen and FFPE specimens of lung adenocarcinoma. circRNAs expression of paired lung adenocarcinoma and adjacent normal samples, starting from either fresh frozen or FFPE materials, were analyzed via a high-throughput circRNA microarray. Hierarchical clustering was performed on samples. qRT-PCR was used to confirm the differentially expressed circRNAs. The circRNA regulation networks were built by bioinformatics tools for several candidate circRNAs. Our results demonstrated that there was a good correlation in circRNAs expression analysis utilizing fresh frozen or FFPE tissues. Tumors and adjacent normal tissues can be clustered correctly by the differentially expressed circRNAs in fresh frozen or FFPE groups. Furthermore, three differentially expressed circRNAs, hsa{sub c}ircRNA{sub 1}00421, hsa{sub c}ircRNA{sub 1}04329 and hsa{sub c}ircRNA{sub 1}01969 were verified by qRT-PCR assay. Bioinformatics analysis was also applied to predict the circRNA-miRNA-protein coding gene interaction network for each of above circRNAs. To the best of our knowledge, this is the first report demonstrating that the circRNAs microarray analysis, starting from FFPE specimens, is comparable with that based on fresh frozen samples. Therefore FFPE specimen represents a good substitute for fresh frozen tissue, especially when fresh frozen specimen is limited.

60 APPLIED LIFE SCIENCES↗

Assessment of the subcutaneous degradation process of insoluble hyaluronic acid in rats

Highlights: • Assessment of the subcutaneous degradation process of insoluble hyaluronic acid. • The speed of degradation of in vivo insoluble hyaluronic acid membranes varies depending on their swelling rate. • The process of degradation of insoluble hyaluronic acid in the subcutaneous over time was elucidated. Insoluble hyaluronic acid (IHA) may prevent adhesions by forming a physical barrier during the period when postoperative adhesions form. This study was performed to verify the changes that a solid IHA membrane undergoes as it is degraded in vivo, and to ascertain the swelling rate of IHA required for it to function as a physical barrier during the postoperative adhesion formation period. Nine female WI rats weighing 300–400 g were used. Discs 8 mm in diameter were cut out of dry IHA membranes made of IHA with a swelling rate (wet weight/dry weight) of either 2.47 (high-swelling IHA) or 1.94 (low-swelling IHA). They were placed in saline to swell and then washed with saline before subcutaneous implantation in four pockets in each rat. The high-swelling IHA started to degrade more rapidly than the low-swelling IHA. There was no evidence of degradation of the low-swelling IHA until day 7, but once it had started, the speed of degradation tended to be similar to that of the high-swelling IHA. The present results showed that, when IHA is implanted subcutaneously in rats, it is degraded over time in a phased process. The swelling rate required for the use of IHA as a postoperative adhesion barrier was also suggested.

60 APPLIED LIFE SCIENCES↗

Single-Step Syngas-to-Distillates (S2D) Process Based on Biomass-Derived Syngas – A Techno-Economic Analysis

This study reports the comparison of biomass gasification based syngas-to-distillate (S2D) systems using techno-economic analysis (TEA). Three cases, state of technology (SOT) case, goal case, and conventional case, were compared in terms of performance and cost. The SOT case and goal case represent technology being developed at Pacific Northwest National Laboratory for a process starting with syngas using a single-step dual-catalyst reactor for distillate generation (S2D process). The conventional case mirrors the two-step S2D process previously utilized and reported by Mobil using natural gas feedstock and consisting of separate syngas-to-methanol and methanol-to-gasoline (MTG) processes. Analysis of the three cases revealed that the goal case could indeed reduce fuel production cost over the conventional case, but that the SOT was still more expensive than the conventional. The SOT case suffers from low one-pass yield and high selectivity to light hydrocarbons, both of which drive up production cost. Sensitivity analysis indicated that light hydrocarbon yield, single pass conversion efficiency, and reactor space velocity are the key factors driving the high cost for the SOT case.

Biomass↗

Effect of bisphosphonate treatment on the oim mouse middle ear ossicles' structure, composition and hearing

Hearing loss is common in people with osteogenesis imperfecta (OI or brittle bone disease). Bisphosphonates are commonly used to treat long bone fragility in children with OI. However, its impact on the bone quality of the middle ear ossicles and hearing remains unknown. This study determines whether bisphosphonates treatment itself may contribute to hearing loss in OI by evaluating its effects in the oim/oim mouse model of severe OI having normal auditory function. Specifically, this study reports the effects of alendronate (ALN), a nitrogen-containing bisphosphonate, on ossicle morphology, porosity, and elemental composition in 14-week-old oim/oim mice treated weekly, starting at 2 weeks of age. The ossicles were examined using synchrotron microtomography and X-ray fluorescence microscopy (XFM). Hearing was assessed longitudinally until 26 weeks of age by determining auditory brainstem response (ABR) thresholds in another group of mice also treated weekly starting at 2 weeks of age. ALN treatment further reduces in size the already small oim/oim ossicles, specifically in female mice. Porosity, bone composition, and hearing function, however, were generally not affected by the ALN treatment. Furthermore, ALN does not prevent joint fusions, excessive bone formations, or enlarged joint spaces in WT or oim/oim experimental groups. One ALN-treated oim/oim mouse with a bone formation in the interior of the footplate, and one ALN-treated WT mouse with a fixed footplate had frequency-specific hearing loss. Since footplate abnormalities are not observed in PBS-treated mice in this study, it remains unclear whether ALN fails to prevent these changes or contributes to their development. Future studies should investigate the mechanisms of ossicular abnormalities and bisphosphonates modulatory role in the ossicles.

60 APPLIED LIFE SCIENCES↗

Simulation of multi-shell fullerenes using Machine-Learning Gaussian Approximation Potential

Multi-shell fullerenes ”buckyonions ” were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (GAP) Framework [Volker L. Deringer and Gábor Csányi, Phys. Rev. B 95, 094203 (2017)]. Fullerenes formed from seven different system sizes, ranging from 60 ~ 3774 atoms, were considered. The buckyonions are formed by clustering and layering starting from the outermost shell and proceeding inward. Inter-shell cohesion is partly due to interaction between delocalized π electrons protruding into the gallery. The energies of the models were validated ex post facto using density functional codes, VASP and SIESTA , revealing an energy difference within the range of 0.02 - 0.08 eV/atom after conjugate gradient energy convergence of the models was achieved with both methods.

74 ATOMIC AND MOLECULAR PHYSICS↗

Raspberry colloid-templated approach for the synthesis of palladium-based oxidation catalysts with enhanced hydrothermal stability and low-temperature activity

It is becoming increasingly urgent to develop and utilize novel, more efficient and stable materials for mobile and stationary emission control applications as the deleterious consequences of anthropogenic air pollution are becoming more evident and pressing. Tightening regulations, particularly related to automotive exhaust treatment, together with continued improvements in engine design, that result in lowering the engine operating temperatures and inadvertently lead to the release of an overwhelming proportion of pollutants during the cold start, present new challenges for materials design, specifically for oxidation catalysts. In particular, improvements in the low-temperature activity while maintaining catalyst stability at high temperatures are required from the next-generation catalyst. Typical catalysts for removal of pollutants from automotive exhaust streams incorporate platinum group metals (PGMs). They tend to be inefficient at low temperatures (below 250 °C), thus accounting for the cold start problem, yet sinter and lose their activity at high temperatures that are frequently encountered during catalyst operation. High PGM loadings are often employed to compensate for catalyst inefficiencies and fast degradation, ultimately resulting in high-cost catalytic converters. Here, we have developed a new approach for the design and formation of catalytic materials that allows for both significantly more efficient PGM incorporation and improved overall catalyst performance at reduced PGM loadings. The method provides control over the composition and geometry of the support through self-assembly of sacrificial composite template — “raspberry” polymeric colloids decorated with catalytic particles — accompanied by infiltration with metal-oxide precursor and subsequent removal of the colloids. This method simultaneously structures the porous network and organizes the catalytic particles within it. Uniquely, the resulting catalytic particles are partially embedded in the support matrix and partially exposed to the pore interior, producing catalytic sites that are both stable and accessible. Herein, the feasibility of this novel and versatile approach for automotive catalytic conversion is demonstrated: the studies include testing alumina-based raspberry-colloid-templated (RCT) catalysts containing Pd nanoparticles (RCT Pd/Al2O3) for oxidation of propane and carbon monoxide under simulated diesel exhaust conditions and hydrothermal aging at 800 °C for 50 h in the simulated stream. The RCT Pd/Al2O3 catalysts exhibit exceptional activity toward CO oxidation, reduced reaction onset temperature, and high stability to elevated temperatures (demonstrated through prolonged exposure to temperatures up to 950 °C) and reactive gas streams, without migration, sintering or loss of the precious metal NPs. Notably, the novel catalyst shows the same or slightly better performance than the commercial catalysts even when the PGM load is reduced by ~80 % compared to the commercial counterparts. These results provide confidence for the utilization of the RCT approach for the fabrication of robust nanostructured catalysts for next-generation, energy-efficient catalytic converters with improved performance at low and high temperatures and reduced costs. The RCT methodology is, in addition, highly generalizable, and can thus be applied for the design of a wide range of catalytic systems in the automotive sector and beyond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Alkaline solution/binder ratio as a determining factor in the alkaline activation of aluminosilicates

This study investigates the effect of the alkaline solution/binder (S/B) ratio on the composition and nanostructure of the reaction products generated in the alkaline activation of aluminosilicates. The experiments used two mixtures of fly ash and dehydroxylated white clay and for each of these, varying proportions of the solution components. The alkali activator was an 8 M NaOH solution (with and without sodium silicate) used at three S/B ratios: 0.50, 0.75 and 1.25. The {sup 29}Si, {sup 27}Al MAS NMR and XRD characterisation of the reaction products reveal that for ratios nearest the value delivering suitable paste workability, the reaction-product composition and structure depend primarily on the nature and composition of the starting materials and the alkaline activator used. However, when an excess alkaline activator is present in the system, the reaction products tend to exhibit SiO{sub 2}/Al{sub 2}O{sub 3} ratios of approximately 1, irrespective of the composition of the starting binder or the alkaline activator.

36 MATERIALS SCIENCE↗

Bond of steel-mortar interface interfered by stray current

Highlights: • The focus of this work is to present test results on the bond of steel-mortar interface undergoing stray current; • The bond strength is correlated to the electrochemical response of the steel-mortar interface; • The effects of duration of curing and starting point of stray current are also investigated; • This work also differentiates the effects of stray current on steel-mortar bond versus anodic polarization. The focus of this work is to present test results on the bond of steel-mortar interface undergoing stray current. The bond strength, derived by pull-out tests, is correlated to the electrochemical response of the steel rebar and the properties of the mortar bulk matrix. The effects of curing regimes (in terms of duration of curing) and starting point of stray current are also investigated. It is found that stray current exerts bond degradation of the steel-mortar interface in all investigated cases, irrespective of the presence or absence of a corrodent (Cl{sup −}) in the external medium. For the ease of operation in lab tests, the stray current is generally simulated by anodic polarization, although fundamentally, the stray current effect on the steel surface is composed of both anodic and cathodic polarizations. Hence this work also differentiates the effects of stray current on steel-mortar bond, versus the effects of anodic polarization.

36 MATERIALS SCIENCE↗

A Bayesian approach to calibrating hydrogen flame kinetics using many experiments and parameters

First-principles Markov Chain Monte Carlo sampling is used to investigate uncertainty quantification and uncertainty propagation in parameters describing hydrogen kinetics. Specifically, we sample the posterior distribution for thirty-one parameters focusing on the H 2 O 2 and HO 2 reactions resulting from conditioning on ninety-one experiments. Established literature values are used for the remaining parameters in the mechanism as well as other thermodynamic and transport data needed to specify fluid properties. The samples are computed using an affine invariant sampler starting with broad, noninformative priors. Autocorrelation analysis shows that O(1M) samples are sufficient to obtain a reasonable sampling of the posterior. The resulting distribution identifies strong positive and negative correlations and several non-Gaussian characteristics. Using samples drawn from the posterior, we investigate the impact of parameter uncertainty on the prediction of two more complex flames: a 2D premixed flame kernel and the ignition of a hydrogen jet issuing into a heated chamber. The former represents a combustion regime similar to the target experiments used to calibrate the mechanism and the latter represents a different combustion regime. For the premixed flame, the net amount of product after a given time interval has a standard deviation of less than 2% whereas the standard deviation of the ignition time for the jet is more than 10%. The samples used for these studies are posted online. These results indicate the degree to which parameters consistent with the target experiments constrain predicted behavior in different combustion regimes. Finally, this process provides a framework for both identifying reactions for further study from candidate mechanisms as well as combining uncertainty quantification and propagation to, ultimately, tie uncertainty in laboratory flame experiments to uncertainty in end-use numerical predictions of more complicated scenarios.

97 MATHEMATICS AND COMPUTING↗

Yield asymmetry design of magnesium alloys by integrated computational materials engineering

Deformation asymmetry of magnesium alloys is an important factor on machine design in the automobile industry. Represented by the ratio of compressive yield stress (CYS) against tensile yield stress (TYS), deformation asymmetry is strongly related to texture and grain size. A polycrystalline viscoplasticity model, modified intermediate Φ-model, is used to predict the deformation behavior of magnesium alloys with different grain sizes. Validated with experimental results, integrated computational materials engineering is applied to find out the route in achieving desired asymmetry via thermomechanical processing. For example, CYS/TYS in rolled texture is smaller than 1 under different loading directions. In other textures, such as extruded texture, CYS/TYS is large along the normal direction. Starting from rolled texture, asymmetry will increase to close to 1 along the rolling direction after being compressed to a strain of 0.2. Our modified Φ-model also shows that grain refinement increases CYS/TYS. Along with texture control, grain refinement also can optimize the yield asymmetry. After the grain size decreases to a critical value, CYS/TYS reaches to 1 because CYS increases much faster than TYS. By tailoring the microstructure using texture control and grain refinement, it is achievable to optimize yield asymmetry in wrought magnesium alloys.

36 MATERIALS SCIENCE↗

Toward more-robust, AI-enabled subsurface seismic imaging for geotechnical applications

Non-invasive seismic imaging has the potential to cost-effectively evaluate large volumes of subsurface material to inform geotechnical site investigation. However, seismic imaging using full waveform inversion (FWI) requires significant computational time and is dependent on an initial starting model. As a result, FWI has not yet been widely adopted into geotechnical practice. Previous efforts, on relatively simple two-layered models, indicate that data-driven artificial intelligence (AI) models may be as effective as FWI at predicting 2D images of shear wave velocity (V s ). Furthermore, the AI model predictions can be made almost instantaneously after data acquisition and do not require an initial starting model. We examine the generality of these findings by developing a new AI model for subsurface seismic imaging, whereby we make several notable contributions. First, we architect a multimodal AI model that combines time- and frequency-domain representations of the seismic wavefield to predict a 50 m by 20 m subsurface image of V s . Second, we developed a new diverse dataset of 100,000 images with their corresponding seismic wavefields to train the AI model. Third, we propose four physics-informed data augmentations for data-driven seismic imaging. Fourth, we develop two prediction consistency tests to evaluate the model’s performance when the true subsurface is unknown. Our final model, which has been made publicly available, is capable of predicting a subsurface V s image from a single seismic wavefield with an average, mean absolute percent error (MAPE) of 24 %. The predictive model is applied to a field dataset and shown to be consistent with local geology and shear-wave refraction measurements from the same location.

Artificial intelligence↗

Accelerating nuclear configuration interaction calculations through a preconditioned block iterative eigensolver

We describe a number of recently developed techniques for improving the performance of large-scalenuclear configuration interaction calculations on high performance parallel computers. We show thebenefit of using a preconditioned block iterative method to replace the Lanczos algorithm that hastraditionally been used to perform this type of computation. The rapid convergence of the block iterativemethod is achieved by a proper choice of starting guesses of the eigenvectors and the construction of aneffective preconditioner. These acceleration techniques take advantage of special structure of the nuclearconfiguration interaction problem which we discuss in detail. The use of a block method also allows usto improve the concurrency of the computation, and take advantage of the memory hierarchy of modernmicroprocessors to increase the arithmetic intensity of the computation relative to data movement. Wealso discuss the implementation details that are critical to achieving high performance on massivelyparallel multi-core supercomputers, and demonstrate that the new block iterative solver is two to threetimes faster than the Lanczos based algorithm for problems of moderate sizes on a Cray XC30 system.

Shao, Meiyue↗