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At least 883 records · Page 49

A data-driven peridynamic continuum model for upscaling molecular dynamics

Nonlocal models, including peridynamics, often use integral operators that embed lengthscales in their definition. However, the integrands in these operators are difficult to define from the data that are typically available for a given physical system, such as laboratory mechanical property tests. In contrast, molecular dynamics (MD) does not require these integrands, but it suffers from computational limitations in the length and time scales it can address. To combine the strengths of both methods and to obtain a coarse-grained, homogenized continuum model that efficiently and accurately captures materials’ behavior, we propose a learning framework to extract, from MD data, an optimal Linear Peridynamic Solid (LPS) model as a surrogate for MD displacements. To maximize the accuracy of the learnt model we allow the peridynamic influence function to be partially negative, while preserving the well-posedness of the resulting model. To achieve this, we provide sufficient well-posedness conditions for discretized LPS models with sign-changing influence functions and develop a constrained optimization algorithm that minimizes the equation residual while enforcing such solvability conditions. This framework guarantees that the resulting model is mathematically well-posed, physically consistent, and that it generalizes well to settings that are different from the ones used during training. We illustrate the efficacy of the proposed approach with several numerical tests for single layer graphene. Our two-dimensional tests show the robustness of the proposed algorithm on validation data sets that include thermal noise, different domain shapes and external loadings, and discretizations substantially different from the ones used for training.

homogenization↗

Disjunctive optimization model and algorithm for long-term capacity expansion planning of reliable power generation systems

This paper proposes a new optimization model and algorithm for long-term capacity expansion planning of reliable power generation systems. The model optimizes both investment decisions (e.g., size, location, and time to install, retire and decommission facilities) and operation decisions (e.g., on/off status, operating capacity, and expected power output). It is also able to optimize reserve systems (or backup systems), as well as the main systems, to improve power systems reliability. An impact of operational strategies of generators (i.e., participating in electricity production vs. remaining as idle units during operation) on power systems reliability is considered. Probability of equipment failures and capacity failure states are used to rigorously estimate the power systems reliability depending on design and operation strategies. The optimization model is formulated with Generalized Disjunctive Programming (GDP), which is reformulated as a mixed-integer linear programming (MILP) model using the Hull relaxation. Two reliability-related penalties, such as downtime penalty and unmet demand penalty, are included in the objective function to maximize reliability while minimizing the total net present cost. Furthermore, a bilevel decomposition with tailored cuts is developed to reduce computational times of the multi-scale optimization model. The effectiveness of the proposed model is shown by comparing the results with the results obtained from the expansion planning models that do not explicitly consider reliability. In conclusion, we also show that the proposed bilevel decomposition is computationally efficient for solving large scale problems through 5-years and 10-years planning case studies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Water Impact Prediction Tool for Recoverable Rockets

Reusing components from a rocket launch can be cost saving. NASA's space shuttle system has reusable components that return to the Earth and impact the ocean. A primary example is the Space Shuttle Solid Rocket Booster (SRB) that descends on parachutes to the Earth after separation and impacts the ocean. Water impact generates significant structural loads that can damage the booster, so it is important to study this event in detail in the design of the recovery system. Some recent examples of damage due to water impact include the Ares I-X First Stage deformation as seen in Figure 1 and the loss of the SpaceX Falcon 9 First Stage.To ensure that a component can be recovered or that the design of the recovery system is adequate, an adequate set of structural loads is necessary for use in failure assessments. However, this task is difficult since there are many conditions that affect how a component impacts the water and the resulting structural loading that a component sees. These conditions include the angle of impact with respect to the water, the horizontal and vertical velocities, the rotation rate, the wave height and speed, and many others. There have been attempts to simulate water impact. One approach is to analyze water impact using explicit finite element techniques such as those employed by the LS-Dyna tool [1]. Though very detailed, this approach is time consuming and would not be suitable for running Monte Carlo or optimization analyses. The purpose of this paper is to describe a multi-body simulation tool that runs quickly and that captures the environments a component might see. The simulation incorporates the air and water interaction with the component, the component dynamics (i.e. modes and mode shapes), any applicable parachutes and lines, the interaction of winds and gusts, and the wave height and speed. It is capable of quickly conducting Monte Carlo studies to better capture the environments and genetic algorithm optimizations to reproduce a flight.

Rooker, William↗

Decomposition and Algorithmic Approaches for Solving Large-Scale Process Family Design Problems

Our most recent work expands the water desalination case study from 76 variants to 10,897 variants using the equation-oriented model built in Pyomo as part of the PARETO project. Using the discretization formulation presented in Stinchfield (2024a), rather than solving for all 10,897 variants simultaneously, we decompose the formulation into subproblems containing subsets of variants from the process family. We solve the overall problem with Progressive Hedging (PH) deployed in parallel on a distributed HPC cluster using the open-source Python package mpi-sppy (Knueven et al., 2023). This approach allowed us to solve this process family design problem to ~1.5% relative optimality gap in about 5 hours; in comparison, Gurobi reached ~50% relative optimality gap in about 6 hours (Stinchfield et al., 2024b). However, this approach still requires discretization of the common unit module design ranges; additionally, PH acts as a heuristic for MILP’s with gap-closing capabilities. Ideally, we would not have to use ML surrogates or discretization to solve this problem, instead solving the process family design problem with the equation-oriented model directly to achieve the most accurate results. However, recall that we did not consider solving the MINLP directly due to complexity and size. In this work, we aim to decompose and solve this large-scale MINLP using a Structured Nonlinear Global Optimization algorithm presented by Cao and Zavala (2019).

Stinchfield, Georgia↗

Optimization of Component Sizing for a Fuel Cell-Powered Truck to Minimize Ownership Cost

In this study, we consider fuel cell-powered electric trucks (FCETs) as an alternative to conventional medium- and heavy-duty vehicles. FCETs use a battery combined with onboard hydrogen storage for energy storage. The additional battery provides regenerative braking and better fuel economy, but it will also increase the initial cost of the vehicle. Heavier reliance on stored hydrogen might be cheaper initially, but operational costs will be higher because hydrogen is more expensive than electricity. Achieving the right tradeoff between these power and energy choices is necessary to reduce the ownership cost of the vehicle. This paper develops an optimum component sizing algorithm for FCETs. The truck vehicle model was developed in Autonomie, a platform for modelling vehicle energy consumption and performance. The algorithm optimizes component sizes to minimize overall ownership cost, while ensuring that the FCET matches or exceeds the performance and cargo capacity of a conventional vehicle. Class 4 delivery truck and class 8 linehaul trucks are shown as examples. We estimate the ownership cost for various hydrogen costs, powertrain components, ownership periods, and annual vehicle miles travelled.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Gearbox bearing crack growth prognostics and uncertainty quantification with physics-informed machine learning

This paper introduces the extreme theory of functional connections (X-TFC), a physics-informed machine learning algorithm, and tailors it to estimate the remaining useful life (RUL) of wind turbine gearbox bearings experiencing fatigue crack growth. Unlike purely data-driven methods, X-TFC embeds a physics model, based on Head's theory in this work, into its training objective. The core of X-TFC is a random-projection single-layer neural network trained via an extreme learning machine, which requires only limited damage progression data and solves for output weights with a least-squares optimization algorithm. A composite loss function balances the network's fit to observed degradation data against the residuals of the governing crack growth differential equation, ensuring the learned damage trajectory remains physically plausible. When applied to a vibration-based health-index (HI) dataset measured during the growth of a crack on the inner ring of a high-speed bearing in a wind turbine gearbox (Bechhoefer and Dubé, 2020), X-TFC achieves near-zero prediction bias. Even when trained on only the first 10 %–20 % of the damage progression data, with sufficient physics weighting its predictions remain monotonic and smooth, delivering high prognosability and trendability. To quantify the epistemic uncertainty, we employ a Monte Carlo ensemble of independently initialized X-TFC models trained on noise-perturbed data, which yields confidence intervals around each RUL estimate and captures both model-parameter and epistemic uncertainty. In addition to a vibration-based HI, we demonstrate that the proposed framework can be directly applied to a supervisory control and data acquisition (SCADA) data-based HI (Eftekhari Milani et al., 2026) measured during similar wind turbine gearbox bearing crack faults, preserving its accuracy and interpretability. This extension shows the versatility of our approach, which is applicable to bearings of multiple gearbox manufacturers, models, and ratings using only SCADA data. By integrating domain knowledge with machine learning, X-TFC offers a rapid, reliable tool for crack prognostics. Its adaptability to other bearing failure modes, such as pitch bearing ring cracks, positions X-TFC as a powerful enabler of data-driven, physics-informed asset management in the wind energy sector and beyond.

17 WIND ENERGY↗

Aerodynamic shape optimization directed toward a supersonic transport using sensitivity analysis

This investigation was conducted from March 1994 to August 1995, primarily, to extend and implement the previously developed aerodynamic design optimization methodologies for the problems related to a supersonic transport design. These methods had demonstrated promise to improve the designs (more specifically, the shape) of aerodynamic surfaces, by coupling optimization algorithms (OA) with Computational Fluid Dynamics (CFD) algorithms via sensitivity analyses (SA) with surface definition methods from Computer Aided Design (CAD). The present extensions of this method and their supersonic implementations have produced wing section designs, delta wing designs, cranked-delta wing designs, and nacelle designs, all of which have been reported in the open literature. Despite the fact that these configurations were highly simplified to be of any practical or commercial use, they served the algorithmic and proof-of-concept objectives of the study very well. The primary cause for the configurational simplifications, other than the usual simplify-to-study the fundamentals reason, were the premature closing of the project. Only after the first of the originally intended three-year term, both the funds and the computer resources supporting the project were abruptly cut due to their severe shortages at the funding agency. Nonetheless, it was shown that the extended methodologies could be viable options in optimizing the design of not only an isolated single-component configuration, but also a multiple-component configuration in supersonic and viscous flow. This allowed designing with the mutual interference of the components being one of the constraints all along the evolution of the shapes.

Baysal, Oktay↗

Developing Information Power Grid Based Algorithms and Software

This exploratory study initiated our effort to understand performance modeling on parallel systems. The basic goal of performance modeling is to understand and predict the performance of a computer program or set of programs on a computer system. Performance modeling has numerous applications, including evaluation of algorithms, optimization of code implementations, parallel library development, comparison of system architectures, parallel system design, and procurement of new systems. Our work lays the basis for the construction of parallel libraries that allow for the reconstruction of application codes on several distinct architectures so as to assure performance portability. Following our strategy, once the requirements of applications are well understood, one can then construct a library in a layered fashion. The top level of this library will consist of architecture-independent geometric, numerical, and symbolic algorithms that are needed by the sample of applications. These routines should be written in a language that is portable across the targeted architectures.

Dongarra, Jack↗

Hamiltonian switching control of noisy bipartite qubit systems

Abstract We develop a Hamiltonian switching ansatz for bipartite control that is inspired by the quantum approximate optimization algorithm, to mitigate environmental noise on qubits. We demonstrate the control for a central spin coupled to bath spins via isotropic Heisenberg interactions, and then make physical applications to the protection of quantum gates performed on superconducting transmon qubits coupling to environmental two-level-systems (TLSs) through dipole-dipole interactions, as well as on such qubits coupled to both TLSs and a Lindblad bath. The control field is classical and acts only on the system qubits. We use reinforcement learning with policy gradient to optimize the Hamiltonian switching control protocols, using a fidelity objective for specific target quantum gates. We use this approach to demonstrate effective suppression of both coherent and dissipative noise, with numerical studies achieving target gate implementations with fidelities over 0.9999 (four nines) in the majority of our test cases and showing improvement beyond this to values of 0.999 999 999 (nine nines) upon a subsequent optimization by GRadient Ascent Pulse Engineering (GRAPE). We analyze how the control depth, total evolution time, number of environmental TLS, and choice of optimization method affect the fidelity achieved by the optimal protocols and reveal some critical behaviors of bipartite control of quantum gates.

Physics↗

Distributed fiber sensing systems for 3D combustion temperature field monitoring in coal-fired boilers using optically generated acoustic waves (Final Report)

In this project, we have developed and tested three kinds of fiber optic sensing systems for real time monitoring of temperature variations within an industrial scale boiler furnace. The fiber optic sensing systems target spatial and temporal distributions of high temperature profiles in a boiler furnace in fossil power plants. The reconstructed temperature profile will provide critical input for the control mechanisms to optimize the combustion process. This temperature profile will address the essential problem for fossil power plants in achieving higher efficiency and fewer pollutant emissions. Acoustic pyrometer systems have been used to reconstruct temperature field of power plant boilers based on measuring TOF (times-of-flight) of sound waves along some straight paths in a 2D cross-section of the boiler. In this project, optically generated acoustic signals from a fiber optic sensing system have replaced the acoustic signals generated from an electrical transducer. A 3D reconstruction algorithm replaced the previous 2D model. In this project, three kinds of fiber optic sensing systems have been developed and tested. They are fiber optic sensing system I, fiber optic sensing system II (Distributed Sensing System I) and fiber optic sensing system III (Distributed Sensing System II). For fiber optic sensing system I, the fiber optic ultrasound generator acts as a signal generator. A microphone, hydrophone or other electronic devices serve as a signal receiver. In this system, there are one generator and one receiver. Distance test, water temperature test, air temperature test, air temperature reconstruction, and GE ISBF pilot test were performed by Fiber optic sensing system I. The fiber optic sensing system I successfully detected temperature in all these tests. We got 2D temperature reconstruction results by using the fiber optic sensing system I and it matched the reference data. The fiber optic sensing system I successfully survived in GE ISBF boiler environment (480 °F). For fiber optic sensing system II (Distributed Sensing System I), it is an all optical ultrasound system. The fiber optic ultrasound generator acts as a signal generator. Fiber Bragg Grating (FBG) and Fabry-Perot (FP) sensor act as a signal receiver. In this system, there is one generator and one receiver. Aluminum plate temperature test, furnace high temperature test, and GE ISBF pilot test were performed by the fiber optic sensing system II. Fiber optic sensing system II successfully detected the temperature in all these tests. The fiber optic sensing system II successfully survived at up to 700 °C furnace environment and 320 °C GE ISBF boiler environment. For fiber optic sensing system III (Distributed Sensing System II), it is also an all optical ultrasound system. The fiber optic ultrasound generator acts as a signal generator. Multiple FP fiber sensors act as signal receivers. In this system, there is one generator and three receivers. Three GE ISBF pilot tests were performed by fiber optic sensing system III. The fiber optic sensing system III survived in the cold flow tests in GE’s ISBF pilot test facility. However, we didn’t get high temperature data by using this system since the nanosecond laser issues. During the period of the project, test trials, data simulation and algorithm optimization was performed successfully. For real time temperature field construction, the sampling rate must be fast enough to capture the field variations. The technology of Code-division multiple access (CDMA) is well studied which could allow parallel multiplexing, even if signals overlap in time or frequencies. Moreover, it has been known that extending the length of signal significantly improves SNR. For acoustic signals, these multiplexing techniques have also been widely used, mainly for sonar and acoustic communications. The CDMA modulation technique has been proposed and studied to guarantee high network throughput, low channel access delay and low energy consumption. We have studied the temperature field reconstruction using Gaussian Radial Basis Functions (GRBF)-based approximation approach. Reconstruction of 3D temperature field using Neural Networks with measured TOF and known propagation paths is feasible. 2D and 3D temperature field reconstruction simulation results are achieved. The milestone status is shown in Table 1. We finished milestone 1-8 and milestone 10. For milestone 9, we did three pilot tests by using the fiber optic sensing system III (Distributed Sensing System II) at GE Power. However, due to the failure of the ns laser, we did not get the temperature results. We conducted some additional tasks that were not originally proposed: 1) We fabricated a fiber optic sensing system I and did a pilot test based on this system. 2) In the proposal, we proposed two pilot tests at GE Power. In reality, we finished at least seven pilot tests at GE Power. GE Power has made a lot of efforts for supporting the pilot tests. 3) We got a simulation results based on CDMA. In summary, most of the tasks have been accomplished. The outcome of this project removed a few barriers that hinder the achievement of the final product of the distributed sensing systems. With the successful accomplishment of this project, a prototype of the fiber optic sensing system can be fabricated to attract more interests from companies and other funding agencies.

47 OTHER INSTRUMENTATION↗

Simultaneous inversion of shear modulus and traction boundary conditions in biomechanical imaging

We present a formulation to simultaneously invert for a heterogeneous shear modulus field and traction boundary conditions in an incompressible linear elastic plane stress model. Our approach utilizes scalable deterministic methods, including adjoint-based sensitivities and quasi-Newton optimization, to reduce the computational requirements for large-scale inversion with partial differential equation (PDE) constraints. Here, we address the use of regularization for such formulations and explore the use of different types of regularization for the shear modulus and boundary traction. We apply this PDE-constrained optimization algorithm to a synthetic dataset to verify the accuracy in the reconstructed parameters, and to experimental data from a tissue-mimicking ultrasound phantom. In all of these examples, we compare inversion results from full-field and sparse data measurements.

42 ENGINEERING↗

A Three-Step Semi Analytical Algorithm (3SAA) for Estimating Inherent Optical Properties Over Oceanic, Coastal, and Inland Waters From Remote Sensing Reflectance

We present a three-step inverse model (3SAA) for estimating the inherent optical properties (IOPs) of surface waters from the remote sensing reflectance spectra, Rrs(). The derived IOPs include the total (a()), phytoplankton (aphy()), and colored detrital matter (acdm()), absorption coefficients, and the total (bb()) and particulate (bbp()) backscattering coefficients. The first step uses an improved neural network approach to estimate the diffuse attenuation coefficient of downwelling irradiance from Rrs. a() and bbp() are then estimated using the LS2 model (Loisel et al., 2018), which does not require spectral assumptions on IOPs and hence can assess a() and bb() at any wavelength at which Rrs() is measured. Then, an inverse optimization algorithm is combined with an optical water class (OWC) approach to assess aphy() and acdm() from anw().The proposed model is evaluated using an in situ dataset collected in open oceanic, coastal, and inland waters. Comparisons with other standard semi-analytical algorithms (QAA and GSM), as well as match-up exercises, have also been performed. The applicability of the algorithm on OLCI observations was assessed through the analysis of global IOPs spatial patterns derived from 3SAA and GSM. The good performance of 3SAA is manifested by median absolute percentage differences (MAPD) of 13%, 23%, 34% and 34% for bbp(443), anw(443), aphy(443) and acdm(443), respectively for oceanic waters. Due to the absence of spectral constraints on IOPs in the inversion of total IOPs, and the adoption of an OWC-based approach, the performance of 3SAA is only slightly degraded in bio-optical complex inland waters.

ocean color↗

GeneratorSE: A Sizing Tool for Variable-Speed Wind Turbine Generators

This report documents a set of analytical models employed by the optimization algorithms within the GeneratorSE framework. The initial values and boundary conditions employed for the generation of the various designs and initial estimates for basic design dimensions, masses, and efficiency for the four different models of generators are presented and compared with empirical data collected from previous studies and some existing commercial turbines. These models include designs applicable for variable-speed, high-torque application featuring direct-drive synchronous generators and low-torque application featuring induction generators. In all of the four models presented, the main focus of optimization is electromagnetic design with the exception of permanent-magnet and wire-wound synchronous generators, wherein the structural design is also optimized. Thermal design is accommodated in GeneratorSE as a secondary attribute by limiting the winding current densities to acceptable limits. A preliminary validation of electromagnetic design was carried out by comparing the optimized magnetic loading against those predicted by numerical simulation in FEMM4.2, a finite-element software for analyzing electromagnetic and thermal physics problems for electrical machines. For direct-drive synchronous generators, the analytical models for the structural design are validated by static structural analysis in ANSYS.

17 WIND ENERGY↗

CRADA Final Report: Open Microgrid Platform

Current microgrid control technology is mostly proprietary, expensive, and inflexible. An open-source, vendor-neutral, publish-subscribe controller will significantly lower the barrier to entry for new technologies and market entrants: inverter, battery, and load control manufacturers; cloud and services providers; and energy aggregators. An OpenFMB controller can significantly reduce the acquisition, integration, and ongoing operating and maintenance costs and increase revenue opportunities for energy producers and consumers. It allows distributed energy resource (DER) owners to replace individual DER components as richer-function, lower-cost devices become available or to incorporate new forecast and optimization algorithms as they are developed. A standard, secure, full-function DER field controller will also provide a low-cost means for grid operators to effectively manage the variability and uncertainty of solar photovoltaics (PV). Under the terms of this CRADA, ORNL has worked with Open Energy Solutions (OES) to advance the transition of ORNL’s existing open-source microgrid controller into a platform geared toward mainstream implementation. Using a more prevalent and memory-safe programming language, Rust, OES has converted ORNL’s current generation on-grid optimization into an application more suitable for industry use. The results of the ported optimization were analyzed by inputting the same arguments in both the current-generation and next-generation optimizers and verifying that the results were equivalent.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Chapter 7: Systems Engineering and Optimization of Wind Turbines and Power Plants

In this chapter, wind turbine optimization has been demonstrated as an effective approach to exploring complex design decisions. However, it is not a push-button solution and effective use requires a multidisciplinary design team and expertise in optimization algorithms. Common techniques include using reduced-order models for computationally intensive portions of the analysis, taking advantage of gradients to solve large problems, and more recently to include UQ to allow for robust design decisions. Current efforts continue to push for increased model fidelity, more comprehensive disciplinary coverage, and incorporation of uncertainty.

17 WIND ENERGY↗

Optimizing squeezing in a coherent quantum feedback network of optical parametric oscillators

Advances in the emerging field of coherent quantum feedback control (CQFC) have led to the development of new capabilities in the areas of quantum control and quantum engineering, with a particular impact on the theory and applications of quantum optical networks. For this study, we consider a CQFC network consisting of two coupled optical parametric oscillators (OPOs) and study the squeezing spectrum of its output field. The performance of this network as a squeezed-light source with desired spectral characteristics is optimized by searching over the space of model parameters with experimentally motivated bounds. We use the QNET package to model the network’s dynamics and the PyGMO package of global optimization algorithms to maximize the degree of squeezing at a selected sideband frequency or the average degree of squeezing over a selected bandwidth. The use of global search methods is critical for identifying the best possible performance of the CQFC network, especially for squeezing at higher-frequency sidebands and higher bandwidths. The results demonstrate that the CQFC network of two coupled OPOs makes it possible to vary the squeezing spectrum, effectively utilize the available pump power, and overall significantly outperform a single OPO. Additionally, the Hessian eigenvalue analysis shows that the squeezing generation performance of the optimally operated CQFC network is robust to small variations of phase parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

SU-F-T-333: Deliverability Considerations in Modulated Photon Radiotherapy (XMRT)

Purpose: Modulated Photon Radiotherapy (XMRT), which simultaneously optimizes photon beamlet energy (6 and 18 MV) and fluence, has shown dosimetric improvements for fluence map optimization (FMO) when compared to conventional single-energy intensity modulated radiotherapy. However, generating deliverable multi-leaf collimator (MLC) sequences for XMRT needs to be explored. Therefore, two problems were investigated: 1) The ability to generate MLC-sequenced fluence maps from FMO XMRT solutions for a prostate case 2) The impact of fluence smoothening constraints imposed in the FMO on the deliverability and dose distribution. Methods: XMRT FMO solutions for a clinical prostate case employing standard dosimetric constraints, prescriptions, and a seven coplanar beam arrangement were generated. Smoothening constraints in the FMO utilized a sum of positive gradients approach. Sequenced maps were generated using an in-house optimization algorithm (MLCSO). The maximum leaf speed, minimum leaf separation, and transmission through MLC leaves were set to 2.5 mm/s, 1 mm, and 1%, respectively. The resulting sequenced maps for each field were compared with the original FMO solutions through gamma analysis (0.5%/0.5 mm) and root mean square error (RMSE). This comparison was done for both the smoothed and unsmoothed XMRT solutions. Results: Average RMSE and gamma agreement of 0.44, 93%and 0.36, 95% were obtained for unsmoothed 6 and 18 MV contributions from XMRT sequenced maps. The sequenced maps with smoothening constraints had better agreement with their respective optimal fluences, with RMSEs of 0 and gamma pass rates of 100% for all comparisons. This improved smoothening led to increased dose to critical structures (rectum, bladder, and femoral heads); however solutions were still clinically acceptable. Conclusion: For a clinical prostate case, XMRT FMO fluence maps were suitable for conversion into deliverable MLC sequences. Imposing smoothening constraints during FMO resulted in improved sequenced maps, though with a slight increase in dose to the critical structures.

60 APPLIED LIFE SCIENCES↗