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At least 1,585 records · Page 88

Influence of Nanoconfinement and Elevated Temperatures on Geocolloid-Facilitated Transport of Energy related Contaminants

Fossil fuels obtained using hydraulic fracturing and nuclear energy are deemed crucial for meeting the current and future energy demands of the United States. The utilization of these resources, especially fossil fuels from hydraulic fracturing, has increased rapidly within the last decade. However, with the increasing levels of hydraulic fracturing activities, the occurrence and fate of chemicals used in these processes in the geosystem, as well as the potential consequences of their interactions with environment and geosystems (e.g. mineral-based geocolloids and geosurfaces), have been increasingly recognized as issues warranting consideration owing to the toxic nature of these chemicals. Scientific results originated from this project has brought better understandings on how such contaminants can preferentially or adversely interact with geosystems and how geocolloids can facilitate their transport by realistically mimicking geological conditions and environments in the laboratory level for the first time. Based on such knowledge, it may eventually lead to the development of mitigation strategies for reducing and minimizing the transport and wide distribution of contaminants and pollutants. This aspect is important for the society to ensure that energy-related contaminants do not find their way to waterbodies that are used as drinking water or irrigation. The project is also anticipated to increase public awareness about potential adverse effects of energy systems on the geosphere and environment and may motivate society to consider better mitigation strategies to prevent such occurrences.

(Nano)Confinement↗

Impact of battery cell imbalance on electric vehicle range

Due to manufacturing variation, battery cells often possess heterogeneous characteristics, leading to battery state-of-charge variation in real-time. Since the lowest cell state-of-charge determines the useful life of battery pack, such variation can negatively impact the battery performance and electric vehicles range. Existing research has been focused on control design to mitigate cell imbalance. However, it is yet unclear how much impacts the cell imbalance can have on electric vehicle range. This paper closes this knowledge gap by using a simulation environment consisting of real-world driving speed data, vehicle longitudinal control, propulsion and vehicle dynamics, and cell level battery modeling. In particular, each battery cell is modeled as an equivalent circuit model, and variations among cell parameters are introduced to assess their impact on electric vehicles range and to identify the most influential parameter variations. Simulation results and analysis can be used to assist balancing control design and to benchmark control performance.

25 ENERGY STORAGE↗

Three phase spectral interferometry for recording high dynamic range optical waveforms with <1 ps resolution over >2 ns records applied to closed-loop pulse shaping

Herein we demonstrate, to our knowledge, a novel spectral interferometry technique that simultaneously captures three spectral interferograms of a signal waveform with a reference pulse. The measured performance is robust to nonidealities and ambient drifts by implementing a precisely calibrated 3 × 3 polarization maintaining (PM) splitter that provides three phase shift differences nominally spaced 120° apart. The system can achieve long record length by implementing three, high resolution, virtually imaged phase array (VIPA) spectrometers. Here, we experimentally implement this technique and demonstrate the measurement of waveforms with >2ns of record while maintaining <1ps resolution.

42 ENGINEERING↗

The Vault National Security Then & Now (2021 Annual)

Looking back, I can say with certainty that we rose to the challenge. Like other entities all around the globe, the National Security Research Center was tested by the COVID-19 pandemic. As a young organization (we celebrated our second anniversary in June 2021) and one that is critical to Los Alamos National Laboratory’s national security charge, we faced the difficult task of continuing our mission-essential work while keeping our staff safe. The NSRC is one of the largest libraries in the United States, and it houses the country’s most-comprehensive collections of nuclear weapons-related national security material. The NSRC contains millions of documents, films, photos, and other materials on the development, testing, and production of nuclear weapons. These are accessed on a daily basis by scientists, engineers, and researchers at Los Alamos and other National Nuclear Security Administration’s labs and sites, as well as partners in the Department of Defense. It was not an option for us to close our doors - our nation’s security depended on us not to. Not only did we continue operating under new safety protocols, we successfully accomplished many pre-pandemic goals. Thanks to the NSRC’s dedicated staff, our accomplishments during our second year are too numerous to list, though two in particular come to mind.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Sister Rod Destructive Examinations (FY22) Appendix C: Rod Internal Pressure, Void Volume, and Gas Transmission Tests

As a part of the DOE NE High Burnup Spent Fuel Data Project, Oak Ridge National Laboratory (ORNL) is performing destructive examinations (DEs) of high burnup (HBU) (>45 GWD/MTU) spent nuclear fuel (SNF) rods from the North Anna Nuclear Power Station operated by Dominion Energy [C-1]. The SNF rods, called the sister rods or sibling rods, are all HBU and include four different kinds of fuel rod cladding: standard Zircaloy-4 (Zirc-4), low-tin (LT) Zirc-4, ZIRLO, and M5. The DEs are being conducted to obtain a baseline of the HBU rod’s condition before dry storage and are focused on understanding overall SNF rod strength and durability. Both fuel rods and empty cladding will be tested to derive material properties. Although the data generated can be used for multiple purposes, one primary goal for obtaining the postirradiation examination data and the associated measured mechanical properties is to support SNF dry storage licensing and relicensing activities by (1) addressing identified knowledge gaps and (2) enhancing the technical basis for post-storage transportation, handling, and consolidation activities. This appendix documents the status of the ORNL Phase 1 DE activities [C-2, C-3] related to rod internal pressure and void volume measurement techniques, fission gas stack flow measurements applied to selected sister rods, and fission gas release calculations in Phase 1 of the sister rod test program.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Quantum Fourier transform revisited

Summary The fast Fourier transform (FFT) is one of the most successful numerical algorithms of the 20th century and has found numerous applications in many branches of computational science and engineering. The FFT algorithm can be derived from a particular matrix decomposition of the discrete Fourier transform (DFT) matrix. In this paper, we show that the quantum Fourier transform (QFT) can be derived by further decomposing the diagonal factors of the FFT matrix decomposition into products of matrices with Kronecker product structure. We analyze the implication of this Kronecker product structure on the discrete Fourier transform of rank‐1 tensors on a classical computer. We also explain why such a structure can take advantage of an important quantum computer feature that enables the QFT algorithm to attain an exponential speedup on a quantum computer over the FFT algorithm on a classical computer. Further, the connection between the matrix decomposition of the DFT matrix and a quantum circuit is made. We also discuss a natural extension of a radix‐2 QFT decomposition to a radix‐ d QFT decomposition. No prior knowledge of quantum computing is required to understand what is presented in this paper. Yet, we believe this paper may help readers to gain some rudimentary understanding of the nature of quantum computing from a matrix computation point of view.

Camps, Daan↗

First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries

All-solid-state Li-ion batteries based on ceramic solid electrolyte materials are a promising next-generation energy storage technology with high energy density and enhanced cycle life. The poor interfacial conductance is one of the key limitations in enabling all-solid-state Li-ion batteries. However, the origin of this poor conductance has not been understood, and there is limited knowledge about the solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries. In this paper, we performed first principles calculations to evaluate the thermodynamics of the interfaces between solid electrolyte and electrode materials and to identify the chemical and electrochemical stabilities of these interfaces. Our computation results reveal that many solid electrolyte–electrode interfaces have limited chemical and electrochemical stability, and that the formation of interphase layers is thermodynamically favorable at these interfaces. These formed interphase layers with different properties significantly affect the electrochemical performance of all-solid-state Li-ion batteries. The mechanisms of applying interfacial coating layers to stabilize the interface and to reduce interfacial resistance are illustrated by our computation. This study demonstrates a computational scheme to evaluate the chemical and electrochemical stability of heterogeneous solid interfaces. Finally, the enhanced understanding of the interfacial phenomena provides the strategies of interface engineering to improve performances of all-solid-state Li-ion batteries.

25 ENERGY STORAGE↗

Convergence analysis of single rate and multirate fixed stress split iterative coupling schemes in heterogeneous poroelastic media

Recently, the accurate modeling of flow–structure interactions has gained more attention and importance for both petroleum and environmental engineering applications. Of particular interest is the coupling between subsurface flow and reservoir geomechanics. Different single rate and multirate iterative and explicit coupling schemes have been proposed and analyzed in the past. In addition, Banach fixed point contraction results were obtained for iterative coupling schemes, and conditionally stable results were obtained for explicit coupling schemes. In this work, we will consider the mathematical analysis of the single rate and multirate fixed stress split iterative coupling schemes for spatially heterogeneous poroelastic media. We will re–establish the contractivity for both schemes in the localized case, and we will show that heterogeneities come at the expense of imposing more restricted conditions on the number of fine flow time steps that can be taken within one coarse mechanics time step in the multirate case. Our mathematical analysis is supplemented by numerical simulations validating our derived upper bounds. Finally, to the best of our knowledge, this is the first rigorous mathematical analysis of the multirate fixed–stress split iterative coupling scheme in heterogeneous poroelastic media.

97 MATHEMATICS AND COMPUTING↗

Automated coupling of NanoIndentation and Quantitative Energy-Dispersive Spectroscopy (NI-QEDS): A comprehensive method to disclose the micro-chemo-mechanical properties of cement pastes

Engineering cement-based composites requires a comprehensive understanding of the microstructure features governing macroscopic properties. This work aims to foster the latest chemo-mechanical technique to disclose the micro-mechanical properties of intimately intermixed phases. Considering a typical Portland cement paste as a study case, we compared the so-far developed nanoindentation analysis methods with a new automatic method coupling Nano-Indentation and Quantitative Energy-Dispersive Spectroscopy (NI-QEDS). Besides evincing advantages and disadvantages of previous methods, the NI-QEDS analyses enabled distinguishing chemical phases having strongly overlapping mechanical properties. Results suggested the presence at the sub-micrometre scale of extra calcium, aluminum and sulfur into (or in the vicinity of) outer C–S–H. The quantitative chemistry allowed identifying the rare occurrence of nanoindentation volumes located on ''pure'' phases (e.g., inner C–S–H). Finally, NI-QEDS provided new knowledge on cement pastes' micro-chemo-visco-mechanical properties and showed to be a powerful tool for investigating even more heterogeneous systems.

36 MATERIALS SCIENCE↗

Simulating the Dynamics of the CX-100 Wind Turbine Blade: Model Selection Using a Robustness Criterion

Several plausible modeling strategies are available to develop finite element (FE) models of ever-increasingly complex phenomena. Expert judgment is typically used to choose which strategy to employ, while the “best” modeling approach remains unknown. This paper proposes a decision analysis framework that offers a systematic and rigorous methodology for comparing plausible modeling strategies. The proposed framework departs from the conventional approach that considers only test-analysis correlation to select the model that provides the highest degree of fidelity-to-data. The novelty of the framework lies in an exploration of the trade-offs between robustness to uncertainty and fidelity-to-data. Exploring robustness to model imprecision and inexactness, in addition to fidelity-to-data, lends credibility to the simulation by guaranteeing that its predictions can be trusted even if some of the modeling assumptions and input parameters are incorrect. To demonstrate this approach, an experimental configuration is analyzed in which large masses are used to load the CX-100 wind turbine blade in bending during vibration testing. Two plausible simulations are developed with differing strategies to implement these large masses using (i) a combination of point-mass and spring elements or (ii) solid elements. In this paper, the authors study the ability of the two FE models to predict the experimentally obtained natural frequencies, and the robustness of these competing models to uncertainties in the input parameters. Considering robustness for model selection provides the extent to which prediction accuracy deteriorates as the lack-of-knowledge increases. Therefore, the preferable modeling strategy is the one that offers the best compromise between fidelity-to-data and robustness to uncertainty. To predict the bending vibration of the CX-100 wind turbine blade, it is observed that the modeling strategy with solid elements is far superior to the other one in its ability to provide a compromise between fidelity-to-data and robustness to the modeling assumptions. (Approved for unlimited, public release on October xx, 2012, LA-UR-12-xxxx, Unclassified.)

17 WIND ENERGY↗

Pulsed Thermal Tomography Nondestructive Examination of Additively Manufactured Reactor Materials and Components. Third Annual Progress Report

Additive manufacturing (AM) of high-strength corrosion resistance alloys for nuclear energy applications, such as stainless steel and Inconel, is currently based on laser powder bed fusion (LPBF) process. Some of the challenges with using LPBF method for nuclear manufacturing include the possibility of introducing pores into metallic structures. Probability of crack initiation at the pore depends on size, shape, and orientation of the defect. Pulsed Infrared Thermography Imaging (PIT) provides a capability for non-destructive evaluation (NDE) of sub-surface defects in arbitrary size structures. The PIT method is based on recording material surface temperature transients with infrared (IR) camera following thermal pulse delivered on material surface with flash light. The PIT method has advantages for NDE of actual AM structures because the method involves one-sided non-contact measurements and fast processing of large sample areas captured in one image. Following initial qualification of an AM component for deployment in a nuclear reactor, a PIT system can also be used for in-service nondestructive evaluation (NDE) applications. In this report, we describe recent progress in enhancing PIT capabilities in detecting microscopic subsurface defects in metals, and classifying shapes and orientation of pores in thermal images. For detection of microscopic defects in PIT imaging data, we have developed Spatial Temporal Denoised Thermal Source Separation (STDTSS) unsupervised machine learning (ML) image processing algorithm. We show that flat bottom hole (FBH) defects as small as 200µm in SS316 and IN718 specimens, can be detected with STDTSS algorithm. To the best of our knowledge, these are the smallest detected defects which are reported in literature. For classification of defects shapes, we have previously developed thermal tomography (TT) algorithm to obtain depth reconstructions of material defects from data cube of sequentially recorded surface temperatures. However, interpretation of TT images is non-trivial because of blurring with increasing depth. To address this challenge, we have developed a deep learning convolutional neural network (CNN) to classify size and orientation subsurface defects in simulated TT images.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Addendum to Capability Needs for Irradiated and Radioactive Materials Research (Ad Hoc Committee Summary Report)

Nuclear materials and fuels studies are challenging research and engineering targets because of their inherent radioactivity as well as their heterogeneous microstructure. Advanced light sources have made significant underpinning scientific contributions to the understanding of structural and fuel cladding material microstructure and properties and the development of structure-property relationships. These facilities have the potential to help advance the Department of Energy (DOE) Office of Nuclear Energy (DOE-NE) mission priorities providing underpinning understanding of technically important challenges, including: irradiation induced embrittlement and swelling; stress corrosion cracking and corrosion in extreme environments; ageing of reactor pressure vessels steels; nuclear fuel characterization; and nuclear waste form optimization as well as playing a major role in the development of a materials performance matrix to aid in the design of new materials to meet the needs of advanced reactor concepts. However, the delivery of underpinning understanding is the mission of DOE Office of Science (DOE-SC). While filling such knowledge gaps is important, efforts in this direction should not be confused with the strategic technology focused mission goals of DOE-NE to enable the continued operation of existing U.S. nuclear reactors, to enable the deployment of advanced nuclear reactors, to develop advanced nuclear fuel cycles, and to maintain U.S. leadership in nuclear energy technology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Sustainable Port Operations: Powered by NREL

Seaports are vital economic hubs that allow the United States to compete on a global scale. But the heavy vehicles and cargo equipment that enable their operations also emit harmful air pollutants and greenhouse gas emissions. For nearly two decades, National Renewable Energy Laboratory (NREL) researchers have worked toward comprehensive seaport decarbonization. They fuse world-class analysis with deep vehicle and transportation systems knowledge to guide strategic deployment of low- and zero-emissions vehicles, charging and refueling infrastructure, and grid improvements. Together, these capabilities can enable sustainable port operations. This fact sheet outlines major seaport and airport decarbonization capabilities across the laboratory, including: fleet research, energy data, and insights for decarbonization; comprehensive hydrogen infrastructure deployment; optimized charging through grid integration; strategic blueprinting for clean, optimized technology deployment; and integrating diversity, equity, inclusion, and accessibility considerations into decarbonization efforts.

ADVANCED PROPULSION SYSTEMS,ENERGY CONSERVATION, C↗

Near-complete extraction of maximum stored energy from large-core fibers using coherent pulse stacking amplification of femtosecond pulses

High field science relies on ultrashort pulse lasers with multi-joule pulse energies for studying light–matter interactions under extreme conditions and for driving particle accelerators and secondary radiation sources of x rays, gamma rays, neutrons, positrons, muons, and protons. Next-generation laser drivers will require a 10 3 -10 4 times increase in pulse repetition rates, producing multi-joule energies at multi-kilowatt average powers to enable practical applications in nuclear engineering, advanced materials, medicine, biology, homeland security, and high-energy physics. Spatially coherently combined femtosecond fiber lasers are recognized as a pathway to these next-generation drivers, with significant practical advantages including high efficiency and the possibility of compact integration. However, chirped pulse amplification in fibers is capable of extracting only a small fraction (usually ~1%) of the maximum stored energy. Here we demonstrate near-complete maximum stored energy extraction with low accumulated nonlinearity from a large-core fiber amplifier using coherent pulse stacking amplification. We have amplified a 81-pulse stacking burst in a 85 µm core chirally coupled core Yb-doped fiber, extracting up to 9.5 mJ (~90% of stored energy) with < 4.5 radians of accumulated nonlinear phase, temporally combined this burst into a single pulse, and achieved 4.2 mJ pulses of 313 fs bandwidth-limited duration after compression. This represents, to our knowledge, the highest energy extracted and compressed into a femtosecond pulse from a single fiber amplifier, enabling approximately two orders of magnitude size reduction of future high-energy coherently spatially combined fiber laser arrays.

47 OTHER INSTRUMENTATION↗

Integrated Cost and Schedule using Monte Carlo Simulation of a CPM Model - 12419

This discussion of the recommended practice (RP) 57R-09 of AACE International defines the integrated analysis of schedule and cost risk to estimate the appropriate level of cost and schedule contingency reserve on projects. The main contribution of this RP is to include the impact of schedule risk on cost risk and hence on the need for cost contingency reserves. Additional benefits include the prioritizing of the risks to cost, some of which are risks to schedule, so that risk mitigation may be conducted in a cost-effective way, scatter diagrams of time-cost pairs for developing joint targets of time and cost, and probabilistic cash flow which shows cash flow at different levels of certainty. Integrating cost and schedule risk into one analysis based on the project schedule loaded with costed resources from the cost estimate provides both: (1) more accurate cost estimates than if the schedule risk were ignored or incorporated only partially, and (2) illustrates the importance of schedule risk to cost risk when the durations of activities using labor-type (time-dependent) resources are risky. Many activities such as detailed engineering, construction or software development are mainly conducted by people who need to be paid even if their work takes longer than scheduled. Level-of-effort resources, such as the project management team, are extreme examples of time-dependent resources, since if the project duration exceeds its planned duration the cost of these resources will increase over their budgeted amount. The integrated cost-schedule risk analysis is based on: - A high quality CPM schedule with logic tight enough so that it will provide the correct dates and critical paths during simulation automatically without manual intervention. - A contingency-free estimate of project costs that is loaded on the activities of the schedule. - Resolves inconsistencies between cost estimate and schedule that often creep into those documents as project execution proceeds. - Good-quality risk data that are usually collected in risk interviews of the project team, management and others knowledgeable in the risk of the project. The risks from the risk register are used as the basis of the risk data in the risk driver method. The risk driver method is based in the fundamental principle that identifiable risks drive overall cost and schedule risk. - A Monte Carlo simulation software program that can simulate schedule risk, burn WM2012 rate risk and time-independent resource risk. The results include the standard histograms and cumulative distributions of possible cost and time results for the project. However, by simulating both cost and time simultaneously we can collect the cost-time pairs of results and hence show the scatter diagram ('football chart') that indicates the joint probability of finishing on time and on budget. Also, we can derive the probabilistic cash flow for comparison with the time-phased project budget. Finally the risks to schedule completion and to cost can be prioritized, say at the P-80 level of confidence, to help focus the risk mitigation efforts. If the cost and schedule estimates including contingency reserves are not acceptable to the project stakeholders the project team should conduct risk mitigation workshops and studies, deciding which risk mitigation actions to take, and re-run the Monte Carlo simulation to determine the possible improvement to the project's objectives. Finally, it is recommended that the contingency reserves of cost and of time, calculated at a level that represents an acceptable degree of certainty and uncertainty for the project stakeholders, be added as a resource-loaded activity to the project schedule for strategic planning purposes. The risk analysis described in this paper is correct only for the current plan, represented by the schedule. The project contingency reserve of time and cost that are the main results of this analysis apply if that plan is to be followed. Of course project managers have the option of re-planning and re-scheduling in the face of new facts, in part by mitigating risk. This analysis identifies the high-priority risks to cost and to schedule, which assist the project manager in planning further risk mitigation. Some project managers reject the results and argue that they cannot possibly be so late or so overrun. Those project managers may be wasting an opportunity to mitigate risk and get a more favorable outcome. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Recurrent neural network-based multiaxial plasticity model with regularization for physics-informed constraints

We report a recurrent neural network (RNN) based model is developed as a surrogate to predict nonlinear plastic response under multiaxial loading. The RNN-based model is trained and tested on stress versus strain curves generated using a numerical solution based on the classical radial return method. Besides simply learning the basic constitutive relationship, a novel approach is taken to enforce certain physical conditions. Specifically, regularization is employed to maintain non-negative plastic power density throughout the loading history thereby ensuring monotonically increasing plastic work and thermodynamic consistency. Enforcing physics in this manner permits coupling of the data-driven RNN approach with physics-based knowledge and laws. This has the effect of reducing the necessary amount of data and ensuring known physical laws are not violated. Since, once trained, the model need not perform the expensive task of solving nonlinear equations, its efficiency is orders of magnitude greater than its numerical counterpart. The RNN-based model has been trained on varied sets of data and the accuracy on test datasets validated. The developed model is general and robust and has widespread application such as in the simulation of metal forming, large scale plasticity, and part life prediction.

42 ENGINEERING↗

Best practices in catalysis: A perspective

Catalysis, from its roots in petrochemical refining and conversion, has emerged as a transdisciplinary field that now encompasses synthesis of materials and molecules that enable applications in energy conversion and storage, environmental remediation, medicine, plastics, and fertilizer production, among numerous others. A handful of disciplines can claim relevance and success over such an extended period of time and continue to claim a preeminent role in defining the state-of-the-art in science and technology. Syncretic and rapid advancements in formulation and spectroscopic characterization of materials and molecules useful as catalysts, high-level density functional and molecular orbital theory calculations, and a strong foundation in concepts of physical chemistry, thermodynamics, and chemical kinetics offer new and abundant opportunities at the present day for addressing the grand challenge of controlling chemical transformations using catalysis. Here, we examine what we have learned of concepts that underpin heterogeneous catalysis but more importantly, how we learned to archive our knowledge in context of a set of best practices and standards that have emerged in the course of our learnings—ones we seek to highlight herein. Our perspective emphasizes concepts in synthesis, characterization, kinetics, and theory, because these four elements combined enable description of molecular acts that happen on surfaces and how fast they occur. In revisiting best practices in heterogeneous catalysis in these sub-fields and in authorship and peer review we aspire to augment clarity, reproducibility, and rigor in the science and practice of catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simple Acceptance Decisions and Acceptance Risk

Acceptance risk may be estimated using cumulative probability distribution functions applied to populations of measurands and test measurement values. “Simple acceptance” is a decision rule that sets the acceptance range of a test result equal to the tolerance range specification. While acceptance risk is comprised of both consumer risk and producer risk, this paper compares the effects of simple acceptance decision rules and guardbanding decision rules on consumer risk. Consumer risk is also known as the probability of false acceptance. The terms describe the risk of accepting test results as passing when the actual values exceed specification limits. False acceptance is only possible when the true value of a measurand is out of tolerance and the test result indicates that the measurand is within tolerance. Metrologists generally have some information about the test uncertainty regarding a specific acceptance test result. Along with a general lack of knowledge regarding the measurand population parameters, the complicated interplay between risk, dispersion, and central values generally prevents calibration laboratories from fully characterizing acceptance probabilities. Organizations that model the measurand populations can reduce consumer risk by avoiding certification of items whose measurand populations are not well centered. The models in this paper present a recurring trend: guardbanding reduces nonnegligible risks of false acceptance when compared to simple acceptance. However, guardbanding is not the most effective means of acceptance risk mitigation. Systematic characterization of measurand populations can provide the information a calibration laboratory needs to reliably control acceptance risk.

42 ENGINEERING↗