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Fast matrix algebra for Bayesian model calibration

In Bayesian model calibration, evaluation of the likelihood function usually involves finding the inverse and determinant of a covariance matrix. When Markov Chain Monte Carlo (MCMC) methods are used to sample from the posterior, hundreds of thousands of likelihood evaluations may be required. In this paper, we demonstrate that the structure of the covariance matrix can be exploited, leading to substantial time savings in practice. Here, we also derive two simple equations for approximating the inverse of the covariance matrix in this setting, which can be computed in near-quadratic time. The practical implications of these strategies are demonstrated using a simple numerical case study and the "quack" R package. For a covariance matrix with 1000 rows, application of these strategies for a million likelihood evaluations leads to a speedup of roughly 4000 compared to the naive implementation

97 MATHEMATICS AND COMPUTING↗

Calibration of the Diffusivity Predictions of Centipede Using Approximate Bayesian Computation and Applications in Nyx (Engineering Scale) and Xolotl-MARMOT (Meso-Scale) Simulations

Fission gas evolution and release in UO 2 nuclear fuel are important fuel performance metrics and occur in several distinct stages: 1) nucleation, growth and resolution of intra-granular bubbles, 2) diffusion to grain boundaries and 3) nucleation and growth of bubbles at grain boundaries, which eventually form a connected network (percolation) enabling release of gas from grain boundaries through connections to triple junctions, grain edges or free surfaces. The NE-SciDAC project is developing several computational tools to model this problem, which are connected in a hierarchical multi-scale framework. The information transfer in the multi-scale framework is a critical step that, in addition to best-estimates, should include uncertainty quantification. Despite taking a first-principles multi-scale approach, there is a need to perform parameter calibration to ensure consistency with available experimental data. In the present study, uncertainty quantification (UQ) and parameter calibration is demonstrated for one of the lower length scale codes in the multi-scale framework (Centipede) and then the results, including instances of the propagated uncertainties, are used in other codes within the framework, specifically Nyx and Xolotl-MARMOT. We calibrated the model parameters in Centipede, a computer code used to predict diffusivities of uranium (U) and xenon (Xe) in the context of the simulation of fission gas in uranium oxide (UO 2 ) nuclear fuel. The Centipede code depends on 183 parameters, all of which are subject to uncertainty. The three data sets used in our calibration effort are taken from the literature. This data is available as a set of measurements, including measurement errors. Our goal is to calibrate a statistical model that predicts both the value of the measurement and the uncertainty associated with the measurement. We perform a Bayesian calibration of the model parameters using a dedicated approximate Bayesian computation (ABC) likelihood function. To avoid excessive computational costs, we replace the expensive Centipede simulation code by a higher-order surrogate model, constructed using only the 9 most important parameters. These important parameters are identified by a preliminary global sensitivity analysis (GSA) study. Among the important parameters are T0 (the temperature at which UO 2 is perfectly stoichiometric) and Hf_pO2 (the temperature dependence of the oxygen (O) partial pressure) that should be considered as operating conditions to be estimated along with the other parameters. We consider two different cases: one where we define one set of these operating conditions for all data sets, and one where we define distinct operating condition parameters for each data set. The Xe diffusivities predicted by the latter case show distinct features that could not be observed in the former. Next, we use the diffusivity predictions by Centipede as input to Nyx, a reduced order fuel performance code focused on gas behavior alone, in order to estimate quantities associated with inter-granular bubble formation at conditions specified by the experiments. Finally, the diffusivities obtained from the calibrated Centipede runs were used in coupled Xolotl-MARMOT simulations of intra- and inter-granular gas evolution. The results are compared to simulations using the baseline diffusivities from Turnbull et al.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Weighted greedy-optimal design of computer experiments for kernel-based and Gaussian process model emulation and calibration

This article is concerned with the approximation of high-dimensional functions by kernel-based methods. Motivated by uncertainty quantification, which often necessitates the construction of approximations that are accurate with respect to a probability density function of random variables, we aim at minimizing the approximation error with respect to a weighted $L^p$-norm. We present a greedy procedure for designing computer experiments based upon a weighted modification of the pivoted Cholesky factorization. The method successively generates nested samples with the goal of minimizing error in regions of high probability. Numerical experiments validate that this new importance sampling strategy is superior to other sampling approaches, especially when used with non-product probability density functions. We also show how to use the proposed algorithm to efficiently generate surrogates for inferring unknown model parameters from data.

97 MATHEMATICS AND COMPUTING↗

Computational micromechanics model based failure criteria for chopped carbon fiber sheet molding compound composites

Chopped carbon fiber sheet molding compound has a great potential in lightweight automotive, marine, and aerospace applications. One of the most challenging tasks is to predict the failure strength of the material due to its anisotropy and heterogeneity, as well as complex stress states in real-world working conditions. In this work, a novel constitutive model of carbon fiber chip is proposed to capture the pre- and post-failure behaviors under different loading modes. On this basis, we propose a new computational micromechanics model, which is calibrated and validated by uniaxial tensile, compressive, and in-plane shear experiments. Furthermore, a set of microstructures representative volume element (RVE) models under complex loading conditions are reconstructed to understand the relationship between the microstructure characteristics and the failure envelopes. Finally, several modified versions of classical failure criteria are proposed for anisotropic materials with consideration of the fiber orientation tensor. The modified Tsai-Wu failure criterion, which shows the best accuracy among all failure criteria, is highlighted in the comparative study.

36 MATERIALS SCIENCE↗

A hierarchical Bayesian model for background variation in radiation source localization

In this paper, we apply a new model to account for varying background radiation in radiological source localization. We present a hierarchical Bayesian model that simultaneously infers background and source location parameters without requiring separate estimation of the background radiation at each detector location. We employ a simplified photon transport model to reduce the computational expense of Bayesian model calibration. Furthermore, we demonstrate the model accuracy by localizing a cesium-137 source in a simulated city block, and we analyze experimental field measurements with varying background. In both cases, the model provides sufficient fidelity that we can locate the source while simultaneously estimating background radiation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Bayesian Parameter Estimation of the k-ω Shear Stress Transport Model for Accurate Simulations of Impinging-Jet Heat Transfer

Given the lack of fusion-relevant component test facilities, current estimates of the thermo-fluid performance of plasma-facing components are based for the most part on numerical simulations. A major source of uncertainty in these simulations is the semiempirical turbulence (closure) models for the Reynolds stresses appearing in the governing Reynolds-averaged Navier-Stokes equations, which involve a set of constants that depend upon the flow. The objective of this study is to evaluate Bayesian parameter estimation of turbulence closure constants in ANSYS Fluent to model heat transfer in impinging jets. The Bayesian statistical calibration produces a probability distribution for these constants from experimental data; the maximum a posteriori estimates are then taken to be the calibrated constants, or parameters. The turbulence model constants are calibrated using an experimental study of a submerged jet of air impinging on a flat heated surface at Reynolds numbers Re = O(10 4 ) and impingement distance in jet diameters H/d = 2. Numerical predictions using the calibrated model parameters are then compared with those generated using the default constants. Predictions obtained with model parameters calibrated on datasets of two different sizes are compared to evaluate the effect of the number of calibration samples. Lastly, the extrapolative ability of the calibrated model is examined by predictions at a Re beyond the calibration values.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Knowledge-informed deep learning for hydrological model calibration: an application to Coal Creek Watershed in Colorado

Abstract. Deep learning (DL)-assisted inverse mapping has shown promise in hydrological model calibration by directly estimating parameters from observations. However, the increasing computational demand for running the state-of-the-art hydrological model limits sufficient ensemble runs for its calibration. In this work, we present a novel knowledge-informed deep learning method that can efficiently conduct the calibration using a few hundred realizations. The method involves two steps. First, we determine decisive model parameters from a complete parameter set based on the mutual information (MI) between model responses and each parameter computed by a limited number of realizations (∼50). Second, we perform more ensemble runs (e.g., several hundred) to generate the training sets for the inverse mapping, which selects informative model responses for estimating each parameter using MI-based parameter sensitivity. We applied this new DL-based method to calibrate a process-based integrated hydrological model, the Advanced Terrestrial Simulator (ATS), at Coal Creek Watershed, CO. The calibration is performed against observed stream discharge (Q) and remotely sensed evapotranspiration (ET) from the water year 2017 to 2019. Preliminary MI analysis on 50 realizations resulted in a down-selection of 7 out of 14 ATS model parameters. Then, we performed a complete MI analysis on 396 realizations and constructed the inverse mapping from informative responses to each of the selected parameters using a deep neural network. Compared with calibration using observations covering all time steps, the new inverse mapping improves parameter estimations, thus enhancing the performance of ATS forward model runs. The Nash–Sutcliffe efficiency (NSE) of streamflow predictions increases from 0.53 to 0.8 when calibrating against Q alone. Using ET observations, on the other hand, does not show much improvement on the performance of ATS modeling mainly due to both the uncertainty of the remotely sensed product and the insufficient coverage of the model ET ensemble in capturing the observation. By using observed Q only, we further performed a multiyear analysis and show that Q is best simulated (NSE > 0.8) by including in the calibration the dry-year flow dynamics that show more sensitivity to subsurface characteristics than the other wet years. Moreover, when continuing the forward runs till the end of 2021, the calibrated models show similar simulation performances during this evaluation period as the calibration period, demonstrating the ability of the estimated parameters in capturing climate sensitivity. Our success highlights the importance of leveraging data-driven knowledge in DL-assisted hydrological model calibration.

54 ENVIRONMENTAL SCIENCES↗

A 1D–0D–3D coupled model for simulating blood flow and transport processes in breast tissue

In this work, we present mixed dimensional models for simulating blood flow and transport processes in breast tissue and the vascular tree supplying it. These processes are considered, to start from the aortic inlet to the capillaries and tissue of the breast. Large variations in biophysical properties and flow conditions exist in this system necessitating the use of different flow models for different geometries and flow regimes. In total, we consider four different model types. First, a system of 1D nonlinear hyperbolic partial differential equations (PDEs) is considered to simulate blood flow in larger arteries with highly elastic vessel walls. Second, we assign 1D linearized hyperbolic PDEs to model the smaller arteries with stiffer vessel walls. The third model type consists of ODE systems (0D models). It is used to model the arterioles and peripheral circulation. Finally, homogenized 3D porous media models are considered to simulate flow and transport in capillaries and tissue within the breast volume. Sink terms are used to account for the influence of the venous and lymphatic systems. Combining the four model types, we obtain two different 1D–0D–3D coupled models for simulating blood flow and transport processes: The first model results in a fully coupled 1D–0D–3D model covering the complete path from the aorta to the breast combining a generic arterial network with a patient specific breast network and geometry. The second model is a reduced one based on the separation of the generic and patient specific parts. The information from a calibrated fully coupled model is used as inflow condition for the patient specific sub-model allowing a significant computational cost reduction. Several numerical experiments are conducted to calibrate the generic model parameters and to demonstrate realistic flow simulations compared to existing data on blood flow in the human breast and vascular system. Moreover, we use two different breast vasculature and tissue data sets to illustrate the robustness of our reduced sub-model approach.

multiscale blood flow models↗

Characterization and Valuation of the Uncertainty of Calibrated Parameters in Microsimulation Decision Models

We evaluated the implications of different approaches to characterize the uncertainty of calibrated parameters of microsimulation decision models (DMs) and quantified the value of such uncertainty in decision making. We calibrated the natural history model of CRC to simulated epidemiological data with different degrees of uncertainty and obtained the joint posterior distribution of the parameters using a Bayesian approach. We conducted a probabilistic sensitivity analysis (PSA) on all the model parameters with different characterizations of the uncertainty of the calibrated parameters. We estimated the value of uncertainty of the various characterizations with a value of information analysis. We conducted all analyses using high-performance computing resources running the Extreme-scale Model Exploration with Swift (EMEWS) framework. The posterior distribution had a high correlation among some parameters. The parameters of the Weibull hazard function for the age of onset of adenomas had the highest posterior correlation of -0.958. When comparing full posterior distributions and the maximum-a-posteriori estimate of the calibrated parameters, there is little difference in the spread of the distribution of the CEA outcomes with a similar expected value of perfect information (EVPI) of $\$$653 and $\$$685, respectively, at a willingness-to-pay (WTP) threshold of $\$$66,000 per quality-adjusted life year (QALY). Ignoring correlation on the calibrated parameters’ posterior distribution produced the broadest distribution of CEA outcomes and the highest EVPI of $\$$809 at the same WTP threshold. Different characterizations of the uncertainty of calibrated parameters affect the expected value of eliminating parametric uncertainty on the CEA. Ignoring inherent correlation among calibrated parameters on a PSA overestimates the value of uncertainty.

97 MATHEMATICS AND COMPUTING↗

PINN surrogate of Li-ion battery models for parameter inference, Part II: Regularization and application of the pseudo-2D model

Bayesian parameter inference is useful to improve Li-ion battery diagnostics and can help formulate battery aging models. However, it is computationally intensive and cannot be easily repeated for multiple cycles, multiple operating conditions, or multiple replicate cells. To reduce the computational cost of Bayesian calibration, numerical solvers for physics-based models can be replaced with faster surrogates. A physics-informed neural network (PINN) is developed as a surrogate for the pseudo-2D (P2D) battery model calibration. For the P2D surrogate, additional training regularization was needed as compared to the PINN single-particle model (SPM) developed in Part I. Both the PINN SPM and P2D surrogate models are exercised for parameter inference and compared to data obtained from a direct numerical solution of the governing equations. A parameter inference study highlights the ability to use these PINNs to calibrate scaling parameters for the cathode Li diffusion and the anode exchange current density. By realizing computational speed-ups of ~2250x for the P2D model, as compared to using standard integrating methods, the PINN surrogates enable rapid state-of-health diagnostics. Finally, in the low-data availability scenario, the testing error was estimated to ~2 mV for the SPM surrogate and ~10 mV for the P2D surrogate which could be mitigated with additional data.

25 ENERGY STORAGE↗

A Method for Producing Hierarchical and Statistically Calibrated Predictions of Nuclear Material Properties from Existing Models

Computer vision-based analysis of micrographs of nuclear materials is an emerging technique for property prediction, synthetic route identification, and other material analysis tasks. These analysis tasks play a pivotal role in many material characterization applications such as signature development for treaty verification, process optimization, etc. The backbone in many of the recent computer vision-based techniques is a deep learning model, which takes a fixed-size set of pixels and provides a class prediction for that set of pixels. For example, previous work developed a deep convolutional neural network (CNN) to predict the synthetic route from a 256 px x 256 px patch taken from a larger image of uranium ore concentrates. In this work, we present several methods for first calibrating these models in a manner that they can provide accurate probabilities of their predictions’ veracity, and several methods of combining these probabilities. Overall, the combination of these two steps into a pipeline allows for full-image and even full-sample (where a sample has many images) predictions with associated confidence values. Finally, we show that one can also use the patch predictions and confidence to produce a visualization to map predicted constituents through the image. Results and examples for predicting and mapping uranium ore concentrates’ synthetic process from imagery will be presented.

artificial intelligence↗

A deep learning-based Bayesian framework for high-resolution calibration of building energy models

Calibrating building energy models (BEMs), i.e., closing discrepancy between modeling and field measurements, is of significance to support its applications in building sustainability and resilience analysis. However, as being widely used in practice, current Bayesian calibration is mostly performed in low-resolution (annual or monthly), instead of high-resolution (hourly or sub-hourly), which is crucial to support emerging BEM applications, such as building-renewable energy integration (demand response) and smart control. This is attributable to the gaps in current Bayesian calibration process, including (1) difficulty in supporting reliable high-resolution calibration with over-parameterization and multi-solution issues, (2) inadequacy of meta-model to capture temporal building dynamics in high-resolution, and (3) excessive computational burdens of covariance matrix calculation in Bayesian inference. Therefore, to close these gaps, this research proposes a novel deep learning-based Bayesian calibration framework, involving pre-calibration mechanism, Long Short-Term Memory as surrogate models, and simplified covariance matrix calculation, to calibrate BEMs in high temporal resolution (i.e., hourly) with enhanced accuracy and computational efficiency. Finally, the case study demonstrates its effectiveness to match modeling outcomes with measurements and realize CV-RMSE of < 30 % and NMBE of < 6 % in hourly resolution, as well as a significant reduction of calibration time (by > 99 %, from > 600 h to ~ 1.5 h).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Building a machine learning surrogate model for wildfire activities within a global Earth system model

Abstract. Wildfire is an important ecosystem process, influencing land biogeophysical and biogeochemical dynamics and atmospheric composition. Fire-driven loss of vegetation cover, for example, directly modifies the surface energy budget as a consequence of changing albedo, surface roughness, and partitioning of sensible and latent heat fluxes. Carbon dioxide and methane emitted by fires contribute to a positive atmospheric forcing, whereas emissions of carbonaceous aerosols may contribute to surface cooling. Process-based modeling of wildfires in Earth system land models is challenging due to limited understanding of human, climate, and ecosystem controls on fire counts, fire size, and burned area. Integration of mechanistic wildfire models within Earth system models requires careful parameter calibration, which is computationally expensive and subject to equifinality. To explore alternative approaches, we present a deep neural network (DNN) scheme that surrogates the process-based wildfire model with the Energy Exascale Earth System Model (E3SM) interface. The DNN wildfire model accurately simulates observed burned area with over 90 % higher accuracy with a large reduction in parameterization time compared with the current process-based wildfire model. The surrogate wildfire model successfully captured the observed monthly regional burned area during validation period 2011 to 2015 (coefficient of determination, R2=0.93). Since the DNN wildfire model has the same input and output requirements as the E3SM process-based wildfire model, our results demonstrate the applicability of machine learning for high accuracy and efficient large-scale land model development and predictions.

58 GEOSCIENCES↗

Improving gas adsorption modeling for MOFs by local calibration of Hubbard U parameters

While computational screening with density functional theory (DFT) is frequently employed for the screening of metal–organic frameworks (MOFs) for gas separation and storage, commonly applied generalized gradient approximations (GGAs) exhibit self-interaction errors, which hinder the predictions of adsorption energies. We investigate the Hubbard U parameter to augment DFT calculations for full periodic MOFs, targeting a more precise modeling of gas molecule–MOF interactions, specifically for N2, CO2, and O2. We introduce a calibration scheme for the U parameter, which is tailored for each MOF, by leveraging higher-level calculations on the secondary building unit (SBU) of the MOF. When applied to the full periodic MOF, the U parameter calibrated against hybrid HSE06 calculations of SBUs successfully reproduces hybrid-quality calculations of the adsorption energy of the periodic MOF. The mean absolute deviation of adsorption energies reduces from 0.13 eV for a standard GGA treatment to 0.06 eV with the calibrated U, demonstrating the utility of the calibration procedure when applied to the full MOF structure. Furthermore, attempting to use coupled cluster singles and doubles with perturbative triples calculations of isolated SBUs for this calibration procedure shows varying degrees of success in predicting the experimental heat of adsorption. It improves accuracy for N2 adsorption for cases of overbinding, whereas its impact on CO2 is minimal, and ambiguities in spin state assignment hinder consistent improvements of O2 adsorption. Our findings emphasize the limitations of cluster models and advocate the use of full periodic MOF systems with a calibrated U parameter, providing a more comprehensive understanding of gas adsorption in MOFs.

Chemistry↗

Bayesian calibration and uncertainty quantification of a rate-dependent cohesive zone model for polymer interfaces

In this work we present a rate-dependent cohesive zone model for the fracture of polymeric interfaces and performs a Bayesian calibration, an uncertainty quantification, and a sensitivity analysis for the model. The proposed cohesive zone model accounts for both reversible elastic and irreversible rate-dependent separation sliding deformation at the interface. The viscous dissipation due to the irreversible opening at the interface is modeled using elastic-viscoplastic kinematics that incorporates the effects of strain rate. Inverse calibration of parameters for such complex models through trial and error is challenging due to the large number of parameters of the model. Moreover, the calibrated parameter values are often non-unique and uncertain when the available experimental data is limited. To tackle this challenge, we employ a Bayesian calibration approach to identify parameters from experimental data, the resulting parameters significantly enhance the accuracy of the model. To quantify the uncertainty associated with the inverse parameter estimation, a modular Bayesian approach is employed to calibrate the unknown model parameters, accounting for the parameter uncertainty of the cohesive zone model. The advantages of the Bayesian calibration over a deterministic parameter fit are demonstrated. Further, to quantify the model uncertainties, such as incorrect assumptions or missing physics, a discrepancy function is introduced, which significantly improves the model’s prediction. Finally, the total uncertainty of the model is quantified in a predictive setting. A sensitivity analysis is performed to assess how changes in the input variables of the model affect the peak load, facilitating the identification of a concise set of highly influential parameters. The present approach can be used for calibration and uncertainty quantification for other complex computational mechanics models. It should also facilitate the designing of interface materials under uncertainty.

42 ENGINEERING↗

Toward Improved Regional Hydrological Model Performance Using State-Of-The-Science Data-Informed Soil Parameters

Accurate soil moisture and streamflow data are an aspirational need of many hydrologically relevant fields. Model simulated soil moisture and streamflow hold promise but models require validation prior to application. Calibration methods are commonly used to improve model fidelity but misrepresentation of the true dynamics remains a challenge. In this study, we leverage soil parameter estimates from the Soil Survey Geographic (SSURGO) database and the probability mapping of SSURGO (POLARIS) to improve the representation of hydrologic processes in the Weather Research and Forecasting Hydrological modeling system (WRF-Hydro) over a central California domain. Our results show WRF-Hydro soil moisture exhibits increased correlation coefficients ( r ), reduced biases, and increased Kling-Gupta Efficiencies (KGEs) across seven in situ soil moisture observing stations after updating the model's soil parameters according to POLARIS. Compared to four well-established soil moisture data sets including Soil Moisture Active Passive data and three Phase 2 North American Land Data Assimilation System land surface models, our POLARIS-adjusted WRF-Hydro simulations produce the highest mean KGE (0.69) across the seven stations. More importantly, WRF-Hydro streamflow fidelity also increases, especially in the case where the model domain is set up with SSURGO-informed total soil thickness. The magnitude and timing of peak flow events are better captured, r increases across nine United States Geological Survey stream gages, and the mean KGE across seven of the nine gages increases from 0.12 to 0.66. Our pre-calibration parameter estimate approach, which is transferable to other spatially distributed hydrological models, can substantially improve a model's performance, helping reduce calibration efforts and computational costs.

54 ENVIRONMENTAL SCIENCES↗

(U) PRAD0697 & PRAD0698: Complex Loading of CeO₂ Powder

Cerium(IV) oxide (CeO₂) powder is shock compressed using the Precision High Energy-density Liner Implosion eXperiment (PHELIX) platform. Experimental results are compared against several modeling approaches. Compaction behavior is best captured with a P-∝ model, which calculates CeO₂ powder bulk densities within 80-99% of experimental values but overpredicts densi cation at the cylindrical target's outer radius and center by up to 20%. Preliminary calculations suggest that accuracy could be increased with the inclusion of a coupled strength model. Several common computational modeling approaches for the shock compression response of granular materials and the magnetohydrodynamic (MHD) force upon the impactor/liner in pulsed power compression experiments are investigated and analyzed for their validity. The Bi-linear Ramp, P-∝ PACXP, and P-∝ Menikoff-Kober continuum compaction models are calibrated to planar impact Hugoniot data for CeO₂ powder and used to predict the powder's shock compaction response under non-planar shock wave compression. MHD calculations of the PHELIX pulsed power driver are performed using an idealized resistor-inductor-capacitor (RLC) circuit calibrated to previous experiments. All simulations are performed using the LANL code FLAG. Two validation experiments are computationally designed using the calibrated compaction and circuit models, executed using the PHELIX platform on CeO₂ targets with initial porous densities of 3.95 and 4.03 g/cm³, measured with proton radiography, and analyzed against the model predictions. The two P-∝ models more accurately describe CeO₂ powder densi cation than the Bi-linear Ramp model. However, the two P-∝ models overpredict bulk density of the shock compressed CeO₂ powder by up to 20% when the appropriate impact velocities are applied. MHD calculations for both validation experiments underpredict liner impact velocities by 4-11% when using the idealized RLC circuit model calibrated to previous experiments. Compensating underpredictions of impact velocity and overpredictions of powder densication lead to a false accuracy in pre-shot calculations compared to experimental data. To improve correlation between simulations and experiments, the following improvements are suggested: 1. A coupled strength model for CeO₂ powder that updates strength as a function of porosity and applied stress. 2. An improved MHD circuit model that more accurately captures the PHELIX machine.

36 MATERIALS SCIENCE↗