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At least 1,243 records · Page 69

In Situ EXAFS Study of Mo–P Bond Dynamics in Molybdenum Phosphide during CO 2 Reduction and Hydrogen Evolution

Transition Metal Phosphides (TMPs) are widely studied as catalysts in reactions like hydrogen evolution, oxygen reduction, and hydrodesulfurization. TMPs have demonstrated remarkable efficiency in accelerating reactions by providing active sites for adsorption and facilitating the transformation of reaction intermediates, a feature that has increased the interest of TMPs in the electrochemical carbon dioxide reduction reaction (eCO 2 RR). Despite their growing use, the potential-dependent structural behavior of TMPs under operating electrochemical conditions remains insufficiently understood. This work investigates the dynamics of the Mo−P bond during eCO 2 RR and hydrogen evolution reaction (HER) using in situ extended X-ray absorption spectroscopy (EXAFS) studies at the Mo−K edge. Structural characterization of the synthesized MoP nanoparticles was performed by powder X-ray diffraction (XRD) and transmission electron microscopy (TEM). Results of the overall electrochemical activity of MoP are presented through linear sweep voltammetry (LSV) experiments in the potential range of 0 to −1.5 V versus Ag/AgCl and chronoamperometry (CA). Liquid products were analyzed by 1 H NMR spectroscopy. The synthesized catalyst showed increasing activity with the highest Faradaic efficiency of 11.75% for C 2+ products at −1.3 V vs Ag/AgCl. In situ EXAFS revealed a change in the average Mo−P bond distance during eCO 2 RR, whereas no such change was observed during the hydrogen evolution reaction (HER). This finding suggests that phosphorus, particularly through modulation of the Mo−P bond length, plays an important role in the eCO 2 RR and demonstrates how in situ EXAFS can track local structural perturbations in MoP catalysts during electrochemical operation, providing complementary structural insight that correlates with electrochemical behavior.

Catalysts↗

The Structure of Maltooctaose-Bound Escherichia coli Branching Enzyme Suggests a Mechanism for Donor Chain Specificity

Glycogen is the primary storage polysaccharide in bacteria and animals. It is a glucose polymer linked by α-1,4 glucose linkages and branched via α-1,6-linkages, with the latter reaction catalyzed by branching enzymes. Both the length and dispensation of these branches are critical in defining the structure, density, and relative bioavailability of the storage polysaccharide. Key to this is the specificity of branching enzymes because they define branch length. Herein, we report the crystal structure of the maltooctaose-bound branching enzyme from the enterobacteria E. coli. The structure identifies three new malto-oligosaccharide binding sites and confirms oligosaccharide binding in seven others, bringing the total number of oligosaccharide binding sites to twelve. In addition, the structure shows distinctly different binding in previously identified site I, with a substantially longer glucan chain ordered in the binding site. Using the donor oligosaccharide chain-bound Cyanothece branching enzyme structure as a guide, binding site I was identified as the likely binding surface for the extended donor chains that the E. coli branching enzyme is known to transfer. Furthermore, the structure suggests that analogous loops in branching enzymes from a diversity of organisms are responsible for branch chain length specificity. Together, these results suggest a possible mechanism for transfer chain specificity involving some of these surface binding sites.

59 BASIC BIOLOGICAL SCIENCES↗

Structural and biophysical analysis of a Haemophilus influenzae tripartite ATP-independent periplasmic (TRAP) transporter

Tripartite ATP-independent periplasmic (TRAP) transporters are secondary-active transporters that receive their substrates via a soluble-binding protein to move bioorganic acids across bacterial or archaeal cell membranes. Recent cryo-electron microscopy (cryo-EM) structures of TRAP transporters provide a broad framework to understand how they work, but the mechanistic details of transport are not yet defined. Here we report the cryo-EM structure of the Haemophilus influenzae N-acetylneuraminate TRAP transporter (HiSiaQM) at 2.99 Å resolution (extending to 2.2 Å at the core), revealing new features. The improved resolution (the previous HiSiaQM structure is 4.7 Å resolution) permits accurate assignment of two Na + sites and the architecture of the substrate-binding site, consistent with mutagenic and functional data. Moreover, rather than a monomer, the HiSiaQM structure is a homodimer. We observe lipids at the dimer interface, as well as a lipid trapped within the fusion that links the SiaQ and SiaM subunits. We show that the affinity (K D ) for the complex between the soluble HiSiaP protein and HiSiaQM is in the micromolar range and that a related SiaP can bind HiSiaQM. This work provides key data that enhances our understanding of the ‘elevator-with-an-operator’ mechanism of TRAP transporters.

59 BASIC BIOLOGICAL SCIENCES↗

Characterization of Gas-Phase Native(-like) Proteins Using Structures for Lossless Ion Manipulations

High-resolution mobility-based ion separations in Structures for Lossless Ion Manipulations (SLIM) have been useful for ion mobility separations for a variety of molecular classes in the gas phase. Here, in this study, we present multipass SLIM separations for gas-phase proteins in their near-native state exhibiting charge-state-dependent arrival time distributions using carbonic anhydrase (29 kDa), alcohol dehydrogenase (148 kDa), and apo-transferrin (79 kDa). The experimental CCS values were obtained from calibration curves for the arrival times of Agilent Tune Mix ions. For multipass separations, the ATDs were converted to CCS values by deconvoluting the multipass arrival times into accurate single-pass values amenable to the single-pass calibration curves. Mass spectra of carbonic anhydrase (CA) showed three different charge states (z = 9+ to 11+). Their corresponding mobility peaks were baseline-separated by using 8-m single-pass separations. When compared to the corresponding drift tube ion mobility (DTIMS) measurements, the CCS values obtained from DTIMS and SLIM were in agreement within experimental error. Single-pass analysis of alcohol dehydrogenase (ADH) exhibits three predominant charge states (z = 23+ to 25+) with mobility overlap between adjacent charge states. The mobility peak resolution for ADH improved with multipass separations (up to 24-m path length). In addition, CCS distributions obtained for charge states z = 16+ to 18+ of apo-transferrin reveal a transition from a compact unimodal form (z = 18+ and 19+) to broader multimodal CCS distributions for z = 16+. For apo-transferrin, 40-m multipass separations were performed allowing for complete isolation of the selected mobility range corresponding to z = 17+, leading to selective isolation of a narrow arrival time window. The extended mobility separations provided minimal alterations to the structure of the proteins, and the experimentally derived CCS values showed minimal change as a function of the separation time or number of passes. Mobility-based ion separations for native-like proteins, using SLIM, open opportunities for native-IMS applications as well as other manipulations enabled by SLIM-like mobility-selective isolation and collection.

charge state distribution↗

Crystal structure of domain of unknown function 507 (DUF507) reveals a new protein fold

The crystal structure of the domain of unknown function family 507 protein from Aquifex aeolicus is reported (AaDUF507, UniProt O67633, 183 residues). The structure was determined in two space groups (C222 1 and P3 2 21) at 1.9 Å resolution. The phase problem was solved by molecular replacement using an AlphaFold model as the search model. AaDUF507 is a Y-shaped α-helical protein consisting of an anti-parallel 4-helix bundle base and two helical arms that extend 30-Å from the base. The two crystal structures differ by a 25° rigid body rotation of the C-terminal arm. The tertiary structure exhibits pseudo-twofold symmetry. The structural symmetry mirrors internal sequence similarity: residues 11–57 and 102–148 are 30% identical and 53% similar with an E-value of 0.002. In one of the structures, electron density for an unknown ligand, consistent with nicotinamide or similar molecule, may indicate a functional site. Docking calculations suggest potential ligand binding hot spots in the region between the helical arms. Structure-based query of the Protein Data Bank revealed no other protein with a similar tertiary structure, leading us to propose that AaDUF507 represents a new protein fold.

36 MATERIALS SCIENCE↗

The Future Electron-Ion Collider

Generalized Parton Distributions include rich information and became a powerful tool for studying hadron structure. Deeply Virtual Compton Scattering is the golden channel to access GPDs. The development of high luminosity and high-acceptance detectors (Electron-Ion Collider) allows physicists to overcome the difficulty of DVCS measurements. The outstanding performance of the accelerator performs the eA collisions at the center of mass energy from 20 to 140 GeV, while the luminosity at the scale of 1034 cm?2s?1. The new type of high-density crystal, PWO-II, produced by CRYTUR in 2×2×20 cm3 will be utilized in the calorimeter. The transparency of PWO-II crystals is > 70% at 620 nm, > 60% at 420 nm, and >35% at 360 nm. The crystals also show good radiation hardness under 30 Gy radiation exposure. Ten PWO-II crystals have a uniform light yield at 30 p.e./MeV, providing sufficient light yield to reduce the fluctuation of the energy measurements. Near 3000 crystals were constructed inside the 12-sided polygon supporting structure in the simulation. The island clustering algorithm was used for reconstructed the energy. The energy resolution study by the particle gun shows the stochastic term and constant term are 1.8% and 1.2%, respectively. The spatial resolution of NEEMC varies from 5% to 15% of the crystal?s width depending on the particle?s incident angle. The pion rejection of NEEMC can reach 103 with electron efficiency > 85% when the particle?s energy is larger than 1GeV. The Pi0- identified efficiency study can be interpreted as finding the local maxima in the single cluster caused by two high energy close photons. The study results show that efficiency is nearly 100% for pi0 energy is smaller than 10 GeV, and efficiency drops to 30% with 20 GeV pi0. The new type of 3x3 pixelated AC-LGAD were wire bonded to ALTIROC for performance test. The cross-talk between the adjacent channels is about 20% for VPA and 10% for TZ. A series of the TDC characteristic measurements show that the jitter for both preamplifiers is about 20 ps, and the time-walk effect is mild for inject charge > 12 pF. Furthermore, the beta source radiation results quantify the sharing scale of the 3x3 pixels AC-LGAD (? 20%). The electronics simulation study results show no significant changes in the spatial resolution, whether ADC resolution is 8, 10, or 12 bits. The 8-bit ADC is decided to use in the EICROC as it has a smaller size and power consumption than the 10-bit and 12-bit ADC. The ECCE is one of the full detector proposals for EIC. The new type of DVCS generator, called TOPEG, is used to generate the high acceptance beam configurations of 18×110 GeV2 electron and 4He. The acceptance study shows a -1.8 < ? < -1.4 gap between the BEMC and EEMC. The 10?x,y geometry cut is applied on the Roman Pots, so the acceptance of Roman Pots quickly drops to 0% when the polar angle of the recoiled 4He < 2 mrad. This primary ECCE simulation study suggests extending the acceptance of BEMC longitudinally as the structure limits the radial size of EEMC. The acceptance of the Roman Pots is still challenging. In 2023, The overall design of ePIC was finalized by merging two full detector proposals (ECCE and ATHENA) after a series of intensive simulation studies.

Wang, Pu-Kai↗

Assessment of Bulk Absorber Properties for Multi-Layer Perforates in Porous Honeycomb Liners

CONTINUING progress in materials technology provides potential for improved acoustic liners for attenuating broadband fan noise emissions from aircraft engine nacelles. Conventional liners (local-reacting perforate-over-honeycomb structures) provide significant narrow-band attenuation, but limited attenuation over wide bandwidths. Two approaches for increasing attenuation bandwidth are to (1) replace the honeycomb structure with bulk material, or (2) cascade multiple layers of perforate/honeycomb structures. Usage of the first approach is limited because of mechanical and maintenance reasons, while multi-layer liners are limited to about three layers because of their additional mechanical complexity, depth and weight. The current research concerns a novel approach reported by the University of Cincinnati, in which a single-layer conventional liner is converted into an extended-reaction, broadband absorber by making the honeycomb core structure porous. This modified single-layer liner requires no increase in depth and weight, and minimal increase in mechanical complexity. Langley has initiated research to identify potential benefits of liner structures with porous cell walls. This research has two complementary goals: (1) develop and validate experimental techniques for treating multi-layer perforates (representative of the internal cells of a liner with porous cell walls) as 1-D bulk materials, and (2) develop analytical approaches to validate this bulk material assumption. If successful, the resultant model can then be used to design optimized porous honeycomb liners. The feasibility of treating an N-layer perforate system (N porous plates separated by uniform air gaps) as a one-dimensional bulk absorber is assessed using the Two-Thickness Method (TTM), which is commonly used to educe bulk material intrinsic acoustic parameters. Tests are conducted with discrete tone and random noise sources, over an SPL range sufficient to determine the nonlinearity of the test specimens, for test specimens consisting of 5, 10 and 15% porous plates. Measured impedances for two liner thicknesses (e.g., 12 and 24 layers) are used as input to the TTM to determine the characteristic impedance and propagation constant that characterize these liners as bulk absorbers. These parameters are then used to calculate the predicted impedance of liners with different thicknesses (e.g., 36 layers), and a comparison of predicted and measured impedances for these other thicknesses is used to determine the efficacy of this approach. Finally, an independent method is used to educe the propagation constant for a single representative sample, and excellent comparison between the results for this method and those for the TTM provides increased confidence in the results achieved with the TTM. In general, the results demonstrate these multi-layer perforates can be acceptably treated as bulk absorbers.

Jones, Michael G.↗

An Assessment of Magnetic Conditions for Strong Coronal Heating in Solar Active Regions by Comparing Observed Loops with Computed Potential Field Lines

We report further results on the magnetic origins of coronal heating found from registering coronal images with photospheric vector magnetograms. For two complementary active regions, we use computed potential field lines to examine the global non-potentiality of bright extended coronal loops and the three-dimensional structure of the magnetic field at their feet, and assess the role of these magnetic conditions in the strong coronal heating in these loops. The two active regions are complementary, in that one is globally potential and the other is globally nonpotential, while each is predominantly bipolar, and each has an island of included polarity in its trailing polarity domain. We find the following: (1) The brightest main-arch loops of the globally potential active region are brighter than the brightest main- arch loops of the globally strongly nonpotential active region. (2) In each active region, only a few of the mainarch magnetic loops are strongly heated, and these are all rooted near the island. (3) The end of each main-arch bright loop apparently bifurcates above the island, so that it embraces the island and the magnetic null above the island. (4) At any one time, there are other main-arch magnetic loops that embrace the island in the same manner as do the bright loops but that are not selected for strong coronal heating. (5) There is continual microflaring in sheared core fields around the island, but the main-arch bright loops show little response to these microflares. From these observational and modeling results we draw the following conclusions: (1) The heating of the main-arch bright loops arises mainly from conditions at the island end of these loops and not from their global non-potentiality. (2) There is, at most, only a loose coupling between the coronal heating in the bright loops of the main arch and the coronal heating in the sheared core fields at their feet, although in both the heating is driven by conditions/events in and around the island. (3) The main-arch bright loops are likely to be heated via reconnection driven at the magnetic null over the island. The details of how and where (along the null line) the reconnection is driven determine which of the split-end loops are selected for strong heating. (4) The null does not appear to be directly involved in the heating of the sheared core fields or in the heating of an extended loop rooted in the island. Rather, these all appear to be heated by microflares in the sheared core field.

Gary, G. A.↗

Optimality of a Fully Stressed Design

For a truss a fully stressed state is reached and when all its members are utilized to their full strength capacity. Historically, engineers considered such a design optimum. But recently this optimality has been questioned, especially since the weight of the structure is not explicitly used in fully stressed design calculations. This paper examines optimality of the full stressed design (FSD) with analytical and graphical illustrations. Solutions for a set of examples obtained by using the FSD method and optimization methods numerically confirm the optimality of the FSD. The FSD, which can be obtained with a small amount of calculation, can be extended to displacement constraints and to nontruss-type structures.

Patnaik, Surya N.↗

An introduction to the Gilgamesh PIM architecture

The focus of the work conducted is on a class of structures made possible by the merger of logic and memory. Processing In Memory (PIM) extends the design space much farther by closely associating the logic with the memory interface to realize innovative structures never previously possible and thus exposing entirely new opportunities for computer architecture.

Gilgamesh PIM CMOS↗

A model of the origin of the Jovian ring

Assuming that the micron-sized particles making up the bright Jovian ring are fragments of erosive collisions between micrometeoroid projectiles and large parent bodies, a physical model of the ring is calculated. This leads to a well-defined size distribution for the ejecta, whose optical properties can be compared with observation. The (most likely silicate) ejecta material maximum diameter is estimated to be 0.1 micron, and most likely the result of Io volcanic activity. The impact model's determination of ejecta size distribution in turn determines the structure of the ring, with the largest ejecta forming the bright ring, medium-sized ejecta forming a disk that extends to the Jovian atmosphere, and small ejecta forming a faint halo whose structure is dominated by electromagnetic forces.

Gruen, E.↗

A finite element method for time varying geometry in multibody structures

A three-dimensional finite element formulation using convected coordinates is presented for the multibody dynamics of truss-like configurations. Unlike existing formulations, the present one does not superimpose nonlinear rigid body kinematics with linear structural mode shapes, an approach that has recently been shown to be grossly inaccurate under certain conditions. Instead, the finite element method is extended to treat large motions/deformations. The formulation is oriented toward joint dominated structures and places the generalized coordinates at the joints. For the planar spin-up of a flexible beam, results are compared with those derived from a commercially available computer program. The two programs predict nearly identical results.

Housner, J. M.↗

Dark-field X-ray microscopy with structured illumination for three-dimensional imaging

Dark-field X-ray microscopy is a lens-based technique that enables real-space imaging of heterogeneous micro- and meso-scale ordered materials. However, achieving accurate three-dimensional (3D) reconstruction often requires meticulous sample alignment or rastering, requiring complex rotational setups and extended acquisition times. To address these challenges, we introduce a structured illumination technique optimized for 3D imaging of ordered materials at sub-micrometer length scales. Our approach employs a coded aperture to spatially modulate the incident X-ray beam, enabling 3D structural reconstruction from images captured at various aperture positions. Unlike current 3D imaging approaches, which often rely on rotational or rastering methods, our technique uses scanning X-ray silhouettes of the coded aperture for depth resolution along the diffraction axis. This eliminates the need for sample rotation or rastering, resulting in a highly stable and efficient imaging modality. We validated the efficacy of this approach through experimental imaging of an isolated twin domain within a bulk single crystal of an iron pnictide using a dark-field X-ray microscope. This advancement aligns with the enhanced brightness upgrades of modern synchrotron radiation facilities, unlocking new possibilities for high-resolution imaging of ordered materials.

47 OTHER INSTRUMENTATION↗

Mooring structure for ocean wave energy converters

A mooring system for an Ocean Wave Energy Converters (OWEC) includes multiple structural members such as legs and braces that are linearly extendible and connected using mobile joints, each joint providing two degrees of freedom for rotations about the joint. Mobile joints also attach bottom ends of the legs to mooring points. A jacking system can change lengths of the extensible structural members to adjust depth of the OWEC for operation or for storm safety, to lift the OWEC out of the water for maintenance, or to align the OWEC to an incoming wave direction.

Siegel, Stefan G.↗

Hybrid Active/Passive Control of Sound Radiation from Panels with Constrained Layer Damping and Model Predictive Feedback Control

There has been considerable interest over the past several years in applying feedback control methods to problems of structural acoustics. One problem of particular interest is the control of sound radiation from aircraft panels excited on one side by a turbulent boundary layer (TBL). TBL excitation appears as many uncorrelated sources acting on the panel, which makes it difficult to find a single reference signal that is coherent with the excitation. Feedback methods have no need for a reference signal, and are thus suited to this problem. Some important considerations for the structural acoustics problem include the fact that the required controller bandwidth can easily extend to several hundred Hertz, so a digital controller would have to operate at a few kilohertz. In addition, aircraft panel structures have a reasonably high modal density over this frequency range. A model based controller must therefore handle the modally dense system, or have some way to reduce the bandwidth of the problem. Further complicating the problem is the fact that the stiffness and dynamic properties of an aircraft panel can vary considerably during flight due to altitude changes resulting in significant resonant frequency shifts. These considerations make the tradeoff between robustness to changes in the system being controlled and controller performance especially important. Recent papers concerning the design and implementation of robust controllers for structural acoustic problems highlight the need to consider both performance and robustness when designing the controller. While robust control methods such as H1 can be used to balance performance and robustness, their implementation is not easy and requires assumptions about the types of uncertainties in the plant being controlled. Achieving a useful controller design may require many tradeoff studies of different types of parametric uncertainties in the system. Another approach to achieving robustness to plant changes is to make the controller adaptive. For example, a mathematical model of the plant could be periodically updated as the plant changes, and the feedback gains recomputed from the updated model. To be practical, this approach requires a simple plant model that can be updated quickly with reasonable computational requirements. A recent paper by the authors discussed one way to simplify a feedback controller, by reducing the number of actuators and sensors needed for good performance. The work was done on a tensioned aircraft-style panel excited on one side by TBL flow in a low speed wind tunnel. Actuation was provided by a piezoelectric (PZT) actuator mounted on the center of the panel. For sensing, the responses of four accelerometers, positioned to approximate the response of the first radiation mode of the panel, were summed and fed back through the controller. This single input-single output topology was found to have nearly the same noise reduction performance as a controller with fifteen accelerometers and three PZT patches. This paper extends the previous results by looking at how constrained layer damping (CLD) on a panel can be used to enhance the performance of the feedback controller thus providing a more robust and efficient hybrid active/passive system. The eventual goal is to use the CLD to reduce sound radiation at high frequencies, then implement a very simple, reduced order, low sample rate adaptive controller to attenuate sound radiation at low frequencies. Additionally this added damping smoothes phase transitions over the bandwidth which promotes robustness to natural frequency shifts. Experiments were conducted in a transmission loss facility on a clamped-clamped aluminum panel driven on one side by a loudspeaker. A generalized predictive control (GPC) algorithm, which is suited to online adaptation of its parameters, was used in single input-single output and multiple input-single output configurations. Because this was a preliminary look at the potential constrained layer damping for adaptive control, static feedback control with no online adaptation was used. Two configurations of CLD in addition to a bare panel configuration were studied. For each CLD configuration, two sensor arrangements for the feedback controller were compared. The first arrangement used fifteen accelerometers on the panel to estimate the responses of the first six radiation modes of the panel. The second sensor arrangement was simpler, using the summed responses of only four accelerometers to approximate the response of the first radiation mode of the panel. In all cases a PZT patch was mounted at the center of the panel for control input. The performance of the controller was quantified using the responses of the fifteen accelerometers on the panel to estimate radiated sound power. The paper begins with a brief discussion of the GPC algorithm and the experimental setup. The experimental results are discussed next, comparing the CLD and sensor configurations, followed by discussion and conclusions.

Cabell, Randolph H.↗

Contrasting structural reversibility and magnetic correlations in isostructural honeycomb magnets CrCl3 and 𝛼−RuCl3

We report a comparative neutron single crystal diffraction study of the structural and magnetic properties of layered halides CrCl3 and 𝛼−RuCl3. They host a honeycomb arrangement of transition metal ions with distinct electronic configurations and undergo a first-order structural transition between high-temperature 𝐶⁢2/𝑚 and low-temperature 𝑅⁢‾‾‾3. Both compounds show a step-like change in the 𝑐-lattice parameter across the structure transition. In contrast, the in-plane lattice response is quite different: 𝛼−RuCl3 exhibits an abrupt hysteretic change across the transition accompanied by progressive crystalline degradation upon thermal cycling, whereas CrCl3 shows a smooth in-plane lattice evolution and remains structurally robust. Magnetically, CrCl3 orders into an A-type antiferromagnetic structure at 𝑇𝑁=14 K and exhibits pronounced diffuse magnetic scattering extending up to about 40 K. 𝛼−RuCl3 shows no observable magnetic diffuse scattering above its zigzag antiferromagnetic ordering temperature 𝑇𝑁=7.6 K. These results suggest that the contrasting structural responses arise from an interplay between interlayer sliding energetics, stacking-strain coupling, and elastic accommodation of the stacking transition. The distinct chemical bonding and electronic configurations of the two compounds provide a microscopic basis for their different lattice responses to the structure transition and magnetic correlations.

Morgan, Zachary [ORNL] (ORCID:0000000243625911)↗

Local structure graph models with higher-order dependence

Local structure graph models (LSGMs) describe random graphs and networks as a Markov random field (MRF)—each graph edge has a specified conditional distribution dependent on explicit neighbourhoods of other graph edges. Centered parameterizations of LSGMs allow for direct control and interpretation of parameters for large- and small-scale structures (e.g., marginal means vs. dependence). Here, we extend this parameterization to account for triples of dependent edges and illustrate the importance of centered parameterizations for incorporating covariates and interpreting parameters. Using a MRF framework, common exponential random graph models are also shown to induce conditional distributions without centered parameterizations and thereby have undesirable features. This work attempts to advance graph models through conditional model specifications with modern parameterizations, covariates and higher-order dependencies.

97 MATHEMATICS AND COMPUTING↗

Co-optimized machine-learned manifold models for large eddy simulation of turbulent combustion

Many modeling approaches in large eddy simulation (LES) of turbulent combustion employ a projection of the thermochemical state onto a low-dimensional manifold within state space to reduce the number of transported variables and hence computational cost. Flamelet-generated manifolds (FGM) is an example of a well-established, physics-based approach, but increasingly, principal component analysis (PCA) is being used as a data-driven method for generating manifold models. For both approaches, the nonlinear relationship between the location on the predefined manifold and the outputs of interest, such as reaction rates, can be tabulated or encoded in a neural network. This work proposes a new approach for manifold modeling that extends these existing approaches. A modified neural network structure simultaneously encodes the definition of the manifold variables, the nonlinear mapping, and the subfilter closure for LES. This allows all three of these aspects of the model to be co-optimized, generating a model from any source of combustion thermochemical state data. The manifold parameterizing variables are constrained to be linear combinations of species, as in FGM and PCA-based models, to aid in interpretability and implementation. For LES, subfilter variances of the manifold variables are also included as inputs. Two types of a priori analysis are performed to evaluate the new approach. In the first, the model is trained on data from one-dimensional premixed flames. In this case, the approach recovers the behavior of flamelet-based manifold approaches, and in fact slightly improves performance by identifying an optimized progress variable. The approach is also applied to data from direct numerical simulations of spherical ignition kernels in isotropic turbulence. For any specified manifold dimensionality, the new approach provides substantially lower prediction errors than a PCA-based model developed from the same data set. Additionally, the LES formulation of the new approach can provide accurate predictions for filtered reaction rates across a variety of filter widths.

97 MATHEMATICS AND COMPUTING↗