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At least 19 records

Design-Space Exploration for Inverse-Design of Wind Turbine Blades Using Data-Driven Methods

The state-of-the-practice aerodynamic design methods for wind turbine blades is typically based on Blade-Element Momentum (BEM) theory using a pre-designed frozen family of airfoils. The airfoils are themselves typically designed using panel methods. The design of the next-generation of large flexible rotors will need to capture the non-linear aerodynamics and three-dimensional flow to reduce the levelized cost of wind energy. Data-driven methods for aerodynamic design using data generated by computational fluid dynamics offer an attractive alternative to BEM-based methods that captures the non-linear aerodynamics of the component airfoils as well as the root and tip sections. In this work, we develop and demonstrate a framework to "smartly" explore the relevant design space in combination with an appropriate automated CFD pipeline to evaluate the aerodynamics of each design. The design-space exploration framework uses appropriate perturbations to the airfoil shape and induction profile from a baseline shape in combination with the inverse-design using BEM. The resulting designs are evaluated using an automated CFD pipeline using the in-house CFD solver framework "Mercury". We perform verification and validation to establish the capability of the Mercury framework to predict the aerodynamic performance of wind turbines. The CFD simulation of the perturbed blade shapes are optimized to restart from the converged baseline simulation to reduce the computational time. Finally, we demonstrate the design-space exploration technique for the design of the outboard section and the full rotor using perturbations to the shape and operating conditions of the NREL 5-MW turbine.

aerodynamic design methods↗

INTEGRATE - Inverse Network Transformations for Efficient Generation of Robust Airfoil and Turbine Enhancements

The INTEGRATE (Inverse Network Transformations for Efficient Generation of Robust Airfoil and Turbine Enhancements) project is developing a new inverse-design capability for the aerodynamic design of wind turbine rotors using invertible neural networks. This AI-based design technology can capture complex non-linear aerodynamic effects while being 100 times faster than design approaches based on computational fluid dynamics. This project enables innovation in wind turbine design by accelerating time to market through higher-accuracy early design iterations to reduce the levelized cost of energy. INVERTIBLE NEURAL NETWORKS Researchers are leveraging a specialized invertible neural network (INN) architecture along with the novel dimension-reduction methods and airfoil/blade shape representations developed by collaborators at the National Institute of Standards and Technology (NIST) learns complex relationships between airfoil or blade shapes and their associated aerodynamic and structural properties. This INN architecture will accelerate designs by providing a cost-effective alternative to current industrial aerodynamic design processes, including: - Blade element momentum (BEM) theory models: limited effectiveness for design of offshore rotors with large, flexible blades where nonlinear aerodynamic effects dominate - Direct design using computational fluid dynamics (CFD): cost-prohibitive - Inverse-design models based on deep neural networks (DNNs): attractive alternative to CFD for 2D design problems, but quickly overwhelmed by the increased number of design variables in 3D problems AUTOMATED COMPUTATIONAL FLUID DYNAMICS FOR TRAINING DATA GENERATION - MERCURY FRAMEWORK The INN is trained on data obtained using the University of Marylands (UMD) Mercury Framework, which has with robust automated mesh generation capabilities and advanced turbulence and transition models validated for wind energy applications. Mercury is a multi-mesh paradigm, heterogeneous CPU-GPU framework. The framework incorporates three flow solvers at UMD, 1) OverTURNS, a structured solver on CPUs, 2) HAMSTR, a line based unstructured solver on CPUs, and 3) GARFIELD, a structured solver on GPUs. The framework is based on Python, that is often used to wrap C or Fortran codes for interoperability with other solvers. Communication between multiple solvers is accomplished with a Topology Independent Overset Grid Assembler (TIOGA). NOVEL AIRFOIL SHAPE REPRESENTATIONS USING GRASSMAN SPACES We developed a novel representation of shapes which decouples affine-style deformations from a rich set of data-driven deformations over a submanifold of the Grassmannian. The Grassmannian representation as an analytic generative model, informed by a database of physically relevant airfoils, offers (i) a rich set of novel 2D airfoil deformations not previously captured in the data , (ii) improved low-dimensional parameter domain for inferential statistics informing design/manufacturing, and (iii) consistent 3D blade representation and perturbation over a sequence of nominal shapes. TECHNOLOGY TRANSFER DEMONSTRATION - COUPLING WITH NREL WISDEM Researchers have integrated the inverse-design tool for 2D airfoils (INN-Airfoil) into WISDEM (Wind Plant Integrated Systems Design and Engineering Model), a multidisciplinary design and optimization framework for assessing the cost of energy, as part of tech-transfer demonstration. The integration of INN-Airfoil into WISDEM allows for the design of airfoils along with the blades that meet the dynamic design constraints on cost of energy, annual energy production, and the capital costs. Through preliminary studies, researchers have shown that the coupled INN-Airfoil + WISDEM approach reduces the cost of energy by around 1% compared to the conventional design approach. This page will serve as a place to easily access all the publications from this work and the repositories for the software developed and released through this pr...

aerodynamics↗

Multi-Scale Modeling Framework for Mercury Biogeochemistry

Multi-Scale modeling of mercury (Hg) geochemical speciation and reactions has been performed by integrating atomistic quantum chemical calculations with continuum scale speciation models. Major progress has been made in the improvement of quantum chemical models to calculate critical thermodynamic data for Hg complexes in aquatic environments. Rapid and reliable quantum chemical approaches have been developed for calculating acid dissociation constants (pK a ) and stability constants (log K), with calculated mean unsigned errors of 0.5 and 1.5 log units, respectively for ligand molecules and Hg complexes. At the continuum scale, systematic analysis of uncertainty propagation in mercury (Hg) speciation modeling has been conducted and was used to identify environmental conditions under which thermodynamic constant uncertainties are significant and recommended to be accounted for. The integrated framework for multi-scale modeling of mercury geochemistry is open to the research community through the web-based multiscale modeling aqueous speciation resource, AQUA-MER. The improved quantum chemical approaches for thermodynamic constant calculations are accessible through AQUA-MER and can be used to provide the missing constants in the continuum scale speciation calculations. In addition to low molecular mass Hg complex speciation, modeling natural aquatic environments also involve the transport of high molecular weight dissolved organic matter (DOM) in reactive flows simultaneously with equilibrium and kinetic reactions. To this end, atomistic MD simulations were performed to capture the details of aggregation, mechanisms and distribution of functional groups in DOM at the molecular level. The elemental composition and calculated bulk properties of the DOM models are in close agreement with experimental measurements. A travel-time based reactive transport model in the hyporheic zone of stream corridors was established for the multicomponent Hg-DOM-S system and implemented through PFLOTRAN.

54 ENVIRONMENTAL SCIENCES↗

A comprehensive framework to assess elemental mercury in the Department of Energy: A descriptive analysis

Objective: This study investigated the relationship between personal breathing zone air samples and associated biological monitoring urine samples collected in the U.S. Department of Energy Operations. Methods: We performed standard descriptive analyses of the air sample and BEI monitoring data. We also provide a list of direct-reading instruments used in mercury field assessments. Results: A total of 2,330 air samples and 265 BEI data were analyzed. These data were grouped into 16 job titles, excluding categories with fewer than 10 samples, which resulted in 11 job titles. Conclusions: We conclude that industrial hygiene airborne sample data alone may not provide a complete assessment in exposure determination. We suggested the necessity of incorporating biological monitoring to determine the exposure.

60 APPLIED LIFE SCIENCES↗

A comprehensive framework to assess elemental mercury in the Department of Energy: A time series analysis

Objective: This study investigated whether seasonal categories affect airborne mercury concentrations in the U.S. Department of Energy operations. Methods: We conducted an initial assessment of the general variability of airborne elemental mercury time-weighted average (TWA) samples. Then, we performed a two-component time series analysis to determine whether long-term, cyclical temperature change patterns affect mercury concentrations. Results: Both ARIMA time series models demonstrated stationary, non-random means (χ² = 83.8, p < 0.001) and standard deviation (χ² = 55.8, p < 0.001) of mercury concentrations. Here, our results indicate that the seasonal factors did not influence mercury concentration. Conclusions: Our results demonstrate that mercury concentrations primarily emanate from operational activities, work practices, and/or transient environmental conditions rather than seasonal fluctuations.

Cannady, Ryan T. [Oak Ridge National Laboratory (O↗

Evaluation of New Additions to OLI Software in Predicting Mercuric and Mercurous Species in Liquid Waste Operations

Speciation of mercury during the pretreatment steps of tank waste processing is critical to successful mercury removal prior to vitrification during Liquid Waste Operations (LWO) at SRS. OLI software has been used to predict mercury speciation and activity throughout LWO. The OLI software operates based on a thermodynamic framework called the Mixed Solvent Electrolyte (MSE) framework. The MSE framework allows prediction in theoretically infinitely dilute to concentrated mixtures (e.g., purely solute solutions). Before modification to the MSE framework databanks, certain critical mercury species were missing in the MSE databank, and some thermodynamic data needed to be updated for the OLI software to accurately predict mercury chemical species in SRS waste tanks. To better reflect streams across LWO, new mercury species were integrated into the MSE database. To evaluate the changes to the OLI MSE framework per the Technical Task Request (TTR) and the Task Technical and Quality Assurance Plan (TTQAP), waste stream compositions from Tanks 38, 43, and Tank 50 decontaminated salt solution (DSS) were used as model inputs. Models were developed and executed using both the old and new databases. Compositional analyses from caustic Tank 50 DSS and caustic Tanks 38 and 43 were used as the input streams. These streams represent the most comprehensive chemical data sets where both mercury and tank constituents were measured together. Results for Tank 50 DSS predict HgO as the predominant species in both databases. Both methyl and dimethyl Hg species are present when the new database is ‘on’ and are not predicted with the new database turned ‘off’. The new database predicts a greater amount of HgO and a greater fraction of it in the solid phase. Pourbaix diagrams (potential vs. pH) generated for each Tank 50 DSS were identical regardless of which database was used. Elemental Hg and HgO were predicted in the water stable region under basic conditions. Tanks 38 and 43 follow similar trends as the Tank 50 DSS models. Unlike Tanks 38 and 50 DSS, the Tank 43 Pourbaix plot shows a region of stability for an aqueous HgOHCO3 - species between approximately pH 7-11. In all streams, when MeHg+ is included in the inputs, the new database predicts aqueous MeHgOH as the dominant species. If elemental or dimethyl mercury is in the waste stream, the new database model predicts they are unchanged and remain in those states and quantities. Additionally, the total mercury values are reported for both the measured input data and the OLI output data for all considered tanks. The summary indicates that the percentage error between the measured and calculated values is less than 1% in all cases The reconciliations and generation of the Pourbaix diagrams for Tank 50 DSS took approximately ten times longer with the new database ‘on’. In addition, over the course of that time, models with the new database ‘on’ were more likely to crash or display an error. Some modest performance improvements were noted when modeling with an i7 processor versus an i5. An example error is found in Appendix A. Furthermore, Appendix B provides V&V for two chemical systems analyzed with the OLI software, results were satisfactory. It is recommended to utilize the new databases (i.e., HCO.ddb and SR-Hg.ddb) in future Savannah River Mission Completion applications of OLI to represent pseudo steady-state. Furthermore, the integration and utilization of the new databases (i.e., HCO.ddb and SR-Hg.ddb) in modeling applications (e.g., Aspen) is also recommended.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Materials Data on Cs2Hg27 by Materials Project

(Cs3Hg40)2Hg crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two mercury molecules and one Cs3Hg40 framework. In the Cs3Hg40 framework, Cs is bonded in a 4-coordinate geometry to twenty Hg atoms. There are a spread of Cs–Hg bond distances ranging from 4.02–4.37 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Cs and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.33 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent Cs and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.42 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.30–3.39 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to one Cs and eight Hg atoms. Both Hg–Hg bond lengths are 3.42 Å. In the fifth Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Cs and seven Hg atoms. There are one shorter (3.18 Å) and two longer (3.23 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms.

36 MATERIALS SCIENCE↗

Materials Data on Si2HgTe by Materials Project

HgSi2Te is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four mercury molecules and one Si2Te framework. In the Si2Te framework, Si is bonded to four equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing SiTe4 tetrahedra. All Si–Te bond lengths are 3.05 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Si atoms.

36 MATERIALS SCIENCE↗

Materials Data on Hg2BCl by Materials Project

HgBHgCl crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four boron molecules, four mercury molecules, and one HgCl framework. In the HgCl framework, Hg2+ is bonded to four equivalent Cl1- atoms to form corner-sharing HgCl4 tetrahedra. All Hg–Cl bond lengths are 3.09 Å. Cl1- is bonded to four equivalent Hg2+ atoms to form corner-sharing ClHg4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on Hg by Materials Project

Hg is alpha structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two mercury molecules and one Hg framework. In the Hg framework, there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hg atoms. All Hg–Hg bond lengths are 3.39 Å. In the second Hg site, Hg is bonded in a 1-coordinate geometry to four Hg atoms. There are one shorter (3.33 Å) and two longer (3.41 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 1-coordinate geometry to six Hg atoms. There are one shorter (3.19 Å) and two longer (3.32 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on SiHgP2 by Materials Project

HgSiP2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four mercury molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded in a body-centered cubic geometry to eight equivalent P1+ atoms. All Si–P bond lengths are 2.85 Å. P1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PSi4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on TlHgO3 by Materials Project

HgTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one mercury molecule and one TlO3 framework. In the TlO3 framework, Tl is bonded to six equivalent O atoms to form corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–O bond lengths are 2.13 Å. O is bonded in a linear geometry to two equivalent Tl atoms.

36 MATERIALS SCIENCE↗

Materials Data on SiHgP2 by Materials Project

HgSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four mercury molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded to four equivalent P1+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.28 Å. P1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗

Materials Data on MgHgO3 by Materials Project

MgO3Hg is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one mercury molecule and one MgO3 framework. In the MgO3 framework, Mg is bonded to six equivalent O atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.99 Å. O is bonded in a linear geometry to two equivalent Mg atoms.

36 MATERIALS SCIENCE↗

Materials Data on Hg by Materials Project

Hg is beta structured and crystallizes in the cubic P4_132 space group. The structure is three-dimensional and consists of twelve mercury molecules and one Hg framework. In the Hg framework, Hg is bonded in a distorted trigonal planar geometry to three equivalent Hg atoms. All Hg–Hg bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗

Materials Data on HgB6 by Materials Project

Hg(B)6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one mercury molecule and one B framework. In the B framework, B is bonded in a 5-coordinate geometry to five equivalent B atoms. There is one shorter (1.68 Å) and four longer (1.78 Å) B–B bond length.

36 MATERIALS SCIENCE↗

Materials Data on Hg by Materials Project

Hg crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional and consists of eight mercury molecules and one Hg framework. In the Hg framework, there are ten inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.28–3.33 Å. In the second Hg site, Hg is bonded in a 5-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.28–3.34 Å. In the third Hg site, Hg is bonded in a 5-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.28–3.34 Å. In the fourth Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are two shorter (3.25 Å) and two longer (3.26 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are two shorter (3.25 Å) and two longer (3.26 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. All Hg–Hg bond lengths are 3.25 Å. In the seventh Hg site, Hg is bonded in a distorted hexagonal planar geometry to six Hg atoms. Both Hg–Hg bond lengths are 3.32 Å. In the eighth Hg site, Hg is bonded in a distorted hexagonal planar geometry to six Hg atoms. Both Hg–Hg bond lengths are 3.32 Å. In the ninth Hg site, Hg is bonded in a distorted hexagonal planar geometry to six Hg atoms. In the tenth Hg site, Hg is bonded in a distorted hexagonal planar geometry to six Hg atoms.

36 MATERIALS SCIENCE↗

Expanded Phylogenetic Diversity and Metabolic Flexibility of Mercury-Methylating Microorganisms

Methylmercury is a potent bioaccumulating neurotoxin that is produced by specific microorganisms that methylate inorganic mercury. Methylmercury production in diverse anaerobic bacteria and archaea was recently linked to the hgcAB genes. However, the full phylogenetic and metabolic diversity of mercury-methylating microorganisms has not been fully unraveled due to the limited number of cultured experimentally verified methylators and the limitations of primer-based molecular methods. Here, we describe the phylogenetic diversity and metabolic flexibility of putative mercury-methylating microorganisms by hgcAB identification in publicly available isolate genomes and metagenome-assembled genomes (MAGs) as well as novel freshwater MAGs. We demonstrate that putative mercury methylators are much more phylogenetically diverse than previously known and that hgcAB distribution among genomes is most likely due to several independent horizontal gene transfer events. The microorganisms we identified possess diverse metabolic capabilities spanning carbon fixation, sulfate reduction, nitrogen fixation, and metal resistance pathways. We identified 111 putative mercury methylators in a set of previously published permafrost metatranscriptomes and demonstrated that different methylating taxa may contribute to hgcA expression at different depths. Overall, we provide a framework for illuminating the microbial basis of mercury methylation using genome-resolved metagenomics and metatranscriptomics to identify putative methylators based upon hgcAB presence and describe their putative functions in the environment.

59 BASIC BIOLOGICAL SCIENCES↗