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At least 847 records · Page 47

CMPLE: Correlation Modeling to Decode Photosynthesis Using the Minorize–Maximize Algorithm

In plant genomic experiments, correlations among various biological traits (phenotypes) give new insights into how genetic diversity may have tuned biological processes to enhance fitness under diverse conditions. Consequently, knowing how the correlations are affected by genetic (G) and environmental (E) factors helps develop climate-resilient plants. However, the current literature lacks any method for assessing the effect of predictors on pairwise correlations among multiple phenotypes together with easily interpretable model parameters. To address this need, we propose to model pairwise correlations directly in terms of G and E and develop a computationally efficient inference procedure. Two major novelties in our methodology are (1) the use of a composite pairwise likelihood method to avoid the positive definiteness restriction on the correlation matrix and (2) the use of a novel Minorize–Maximize (MM) algorithm for the efficient estimation of a large number of parameters. The proposed method shows excellent numerical performance on synthetic datasets. Here, the analysis of the motivating data on cowpea reveals that the rates of solar energy storage by photosynthesis (the aggregate trait) are differentially affected by different genetic loci through two distinct processes: “photoinhibition” which results from photodamage caused by excess light, and “photoprotection” which protects plants from photodamage but also results in energy loss.

Correlation modeling↗

Non-propagating structures and propagating waves in solar wind turbulence revealed by simulations and observations

Structures and waves are common features of solar wind turbulence at various scales. The interplay between structures and waves is important for processes such as the turbulent energy cascade, plasma heating, and particle scattering. Our understanding of turbulence has been advanced by not only new space missions and numerical simulations, but also techniques that have been developed to interpret the rapidly growing turbulence data. We review basic models of turbulence with a specific focus on the analysis methods for understanding magnetic structures and waves. MHD and kinetic waves in single-spacecraft time series measurements can be identified through mode decomposition or their characteristic polarization signatures. The structures in this paper are considered as zero-frequency, non-propagating or convected modes embedded in the solar wind. The synergy between observations and simulations is most evident in the application of spatial-temporal analysis to multi-spacecraft observation and turbulence simulations. The spatial-temporal analysis has greatly improved our understanding of structures and waves in turbulence. We conclude by discussing prospects for future research.

79 ASTRONOMY AND ASTROPHYSICS↗

In-situ irradiation-induced studies of grain growth kinetics of nanocrystalline UO 2

The thermal conductivity of UO 2 fuel needs to be high enough to dissipate the heat generated from the fission reaction. Since grain size affects thermal conductivity and grain size can evolve with irradiation, it is critical to understand in-reactor UO 2 grain growth. Most studies of grain growth in UO 2 are based on thermally driven processes at elevated temperatures. However, studies have shown that grain growth can occur even at cryogenic temperatures by ballistic processes. Such irradiation-induced grain growth in UO 2 is yet to be studied. Advanced in-situ Kr ion irradiation and transmission electron microscopy were systematically performed on nanocrystalline UO 2 thin films at temperatures ranging from 50 K to 1073 K; grain growth was observed at all temperatures. A combination of manual and machine learning techniques was used to measure and plot grain size evolution against irradiation fluence at various irradiation temperatures. The machine learning method has significantly improved the analysis efficiency and reduced human labors. The grain diameter data were fitted using classical grain growth and thermal spike models to describe grain growth kinetics with and without irradiation effect. Grain growth during low temperature irradiation (≤ 475 K) can be well described by the thermal spike model. Above 475 K, there were additional thermally assisted processes that further accelerate the grain growth. At the highest irradiation temperature about 1075 K, both irradiation-induced dislocation loops and cavities/bubbles were observed to form in the UO 2 . In this report, the effects of irradiation-induced defects on grain growth kinetics are discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Open-Source and FAIR Research Software for Proteomics

Scientific discovery relies on innovative software as much as experimental methods, especially in proteomics, where computational tools are essential for mass spectrometer setup, data analysis, and interpretation. Since the introduction of SEQUEST, proteomics software has grown into a complex ecosystem of algorithms, predictive models, and workflows, but the field faces challenges, including the increasing complexity of mass spectrometry data, limited reproducibility due to proprietary software, and difficulties integrating with other omics disciplines. Closed-source, platform-specific tools exacerbate these issues by restricting innovation, creating inefficiencies, and imposing hidden costs on the community. Open-source software (OSS), aligned with the FAIR Principles (Findable, Accessible, Interoperable, Reusable), offers a solution by promoting transparency, reproducibility, and community-driven development, which fosters collaboration and continuous improvement. In this manuscript, we explore the role of OSS in computational proteomics, its alignment with FAIR principles, and its potential to address challenges related to licensing, distribution, and standardization. Drawing on lessons from other omics fields, we present a vision for a future where OSS and FAIR principles underpin a transparent, accessible, and innovative proteomics community.

97 MATHEMATICS AND COMPUTING↗

Star formation rate and stellar mass calibrations based on infrared photometry and their dependence on stellar population age and extinction

The stellar mass (M $\star$ ) and the star formation rate (SFR) are among the most important features that characterize galaxies. Measuring these fundamental properties accurately is critical for understanding the present state of galaxies, their history, and future evolution. Infrared (IR) photometry is widely used to measure the M $\star$ and SFR of galaxies because the near-IR traces the continuum emission of the majority of their stellar populations (SPs), and the mid/far-IR traces the dust emission powered by star-forming activity. This work explores the dependence of the IR emission of galaxies on their extinction, and the age of their SPs. It aims to provide accurate and precise IR-photometry SFR and M $\star$ calibrations that account for SP age and extinction while providing quantification of their scatter. We used the CIGALE spectral energy distribution (SED) fitting code to create model SEDs of galaxies with a wide range of star formation histories, dust content, and interstellar medium properties. We fit the relations between M $\star$ and SFR with IR and optical photometry of the model-galaxy SEDs with the Markov chain Monte Carlo (MCMC) method. As an independent confirmation of the MCMC fitting method, we performed a machine-learning random forest (RF) analysis on the same data set. The RF model yields similar results to the MCMC fits, thus validating the latter. This work provides calibrations for the SFR using a combination of the WISE bands 1 and 3, or the JWST NIR-F200W and MIRI-F2100W. It also provides mass-to-light ratio calibrations based on the WISE band-1, the JWST NIR-F200W, and the optical u - r or g - r colors. These calibrations account for the biases attributed to the SP age, while they are given in the form of extinction-dependent and extinction-independent relations. The proposed calibrations show robust estimations while minimizing the scatter and biases throughout a wide range of SFRs and stellar masses. The SFR calibration offers better results, especially in dust-free or passive galaxies where the contributions of old SPs or biases from the lack of dust are significant. Similarly, the M $\star$ calibration yields significantly better results for dusty and high-SFR galaxies where dust emission can otherwise bias the estimations.

79 ASTRONOMY AND ASTROPHYSICS↗

Discovering invariant spatial features in electron energy loss spectroscopy images on the mesoscopic and atomic levels

Over the last two decades, Electron Energy Loss Spectroscopy (EELS) imaging with a scanning transmission electron microscope has emerged as a technique of choice for visualizing complex chemical, electronic, plasmonic, and phononic phenomena in complex materials and structures. The availability of the EELS data necessitates the development of methods to analyze multidimensional data sets with complex spatial and energy structures. Traditionally, the analysis of these data sets has been based on analysis of individual spectra, one at a time, whereas the spatial structure and correlations between individual spatial pixels containing the relevant information of the physics of underpinning processes have generally been ignored and analyzed only via the visualization as 2D maps. Here, we develop a machine learning-based approach and workflows for the analysis of spatial structures in 3D EELS data sets using a combination of dimensionality reduction and multichannel rotationally invariant variational autoencoders. This approach is illustrated for the analysis of both the plasmonic phenomena in a system of nanowires and in the core excitations in functional oxides using low loss and core-loss EELS, respectively. The code developed in this manuscript is open sourced and freely available and provided as a Jupyter notebook for the interested reader.

36 MATERIALS SCIENCE↗

A Structural Design Approach Tailored for the Rapid Preliminary Design of Microreactor Components

High-temperature microreactors can play a role in developing reliable, portable energy sources for off-grid remote locations, microgrid concepts, and industrial process heat. Portability and passive safety criteria tend to skew microreactor structural component designs toward complex geometries, high thermal stresses, and design bases with large numbers of startup/shutdown cycles. Current design rules, as typified by Section III of the American Society of Mechanical Engineers (ASME) Boiler & Pressure Vessel Code, are less than optimal for these conditions, particularly for preliminary component designs where developers need to rapidly consider a large number of potential component configurations. This paper presents a design method targeted toward rapid, efficient evaluation of preliminary component designs using modern finite element analysis. The new method retains key connections with the ASME Code rules and design data while streamlining the design approach. This paper presents the design method, several verification examples illustrating the similarities and differences between the new method and the current ASME rules, and the application of the new approach to the evaluation of a test article mimicking key features of a heat pipe–cooled microreactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Analysis of the inter-species power balance in JET plasmas

Most auxiliary heating methods provide heating to more than one particle species (electrons, ions, impurities) in a fusion plasma. This can lead to substantial temperature differences between species, depending on conditions such as heating power to the different species and collisionality, with temperature differences between species limited by inter-species thermal equipartition and transport. The analysis of the steady-state electron-ion and impurity-ion power balances presented in this paper are used for consistency-checking experimental ion and electron temperature measurements and for inferring the main ion temperature from measured impurity temperatures. As ion temperature measurements by charge exchange spectroscopy (CXS) based on impurity ions have become more difficult and time-consuming since the installation of the ITER-like wall (ILW) with Be and W PFC's, knowing the maximum sustainable temperature difference between ions and electrons, |T i -T e | allows rejecting erroneous measurements. It also obviates the need for an ion temperature measurement, if an electron temperature measurement is available and |T i - T e | cannot be larger than the combined errors of the underlying measurements. A power balance analysis is also required for estimating the errors of the ion and electron heat fluxes prior to any species-resolved transport analysis. The ion-impurity temperature differences are usually found to be small due to strong thermal equipartition between ion species. However, they can approach 10% in JET-ILW low density, high power discharges, such the ones under development for a future JET deuterium–tritium campaign (Joffrin et al 2019 Nucl. Fusion). This has a generally small, but not always negligible effect on the calculation of fusion reaction rates, which depend on main ion temperatures. An important outcome of this analysis is that temperature differences between impurity species are always much smaller than between the impurities and hydrogenic species and can usually be neglected. The article presents two methods for calculating the impurity-to-main ion temperature ratio. Finally, this analysis leads to a method for the reconstruction ion temperature profiles from ion temperature data available at only one or a small number of spatial locations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

X-ray heating and electron temperature of laboratory photoionized plasmas

We discuss experimental and modeling results for the x-ray heating and temperature of laboratory photoionized plasmas. A method is used to extract electron temperature based on the analysis of transmission spectroscopy data that is independent of atomic kinetics modeling. Boltzmann kinetic and radiation-hydrodynamics simulations emphasized the critical interplay between atomic physics and heating in photoionized plasmas. They also demonstrated the dramatic impact of photoexcitation on excited state populations, line emissivity, and radiation cooling. Temperature calculations performed with astrophysical codes significantly overestimated the measurement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Understanding the Impact of Data Staging for Coupled Scientific Workflows

We report the rate of data generated by cutting-edge experimental science facilities and large-scale simulations enabled by current high-performance computing (HPC) systems has continued to grow at a far greater pace than the development of the network and storage capabilities on which these systems rely. To cope with this challenge, scientist are moving toward the creation of autonomous experiments and HPC simulations using machine learning. However, efficiently moving, storing, and processing large amounts of data away from the point of origin presents an incredible challenge. In-memory computing, in situ analysis, data staging, and data streaming are recognized viable alternatives to traditional file-based methods for transferring data between coupled workflows. However, the performance trade-offs and limitations for these methods are not fully understood when used in HPC applications. This article presents a comprehensive performance assessment of the current solutions for data staging when applied to applications that are not necessary I/O intensive which makes them not ideal candidates for these methods. Our study is based on experiments running at scale on Oak Ridge National Laboratory's Summit supercomputer using applications and simulations that cover typical computational motifs and patterns. We investigated the usability and cost/benefit trade-offs of staging algorithms for HPC applications under different scenarios and highlight opportunities for optimizing the dataflow between coupled simulation workflows.

97 MATHEMATICS AND COMPUTING↗

Effects of nitrogen enrichment on tree carbon allocation: A global synthesis

Aim: Increased atmospheric nitrogen deposition may have profound effects on tree carbon allocation dynamics. However, a comprehensive understanding of how nitro-gen (N) enrichment influences carbon (C) allocation across plant functional processes and tree organs in individual trees remains elusive. Location: Global forest ecosystems. Time period: 1990–2018. Major taxa studied: Trees. Methods: We compiled data from 75 N addition experiments and conducted a meta-analysis to evaluate the responses of C source (photosynthesis), sinks (growth and respiration) and storage (non-structural carbohydrate concentrations) in different tree organs (foliage, above-ground wood and roots) to N enrichment. Results: N enrichment significantly enhanced C supply via photosynthesis (+39.6%, n = 128). C allocation to growth (biomass increment/production) significantly in-creased in foliage (+15.9%, n = 68) and above-ground wood (+31.8%, n = 64; bole, branch, stem and/or twig) with increasing N availability, but not in roots, whereas allocation increased in roots via increasing fine root turnover rate (+22.6%, n = 11). N fertilization significantly increased C allocation to respiration in above-ground wood (+46.6%, n = 12) and roots (+5.5%, n = 57), but not in foliage. N addition decreased non-structural carbohydrate (NSC) concentrations in foliage (-5.4%, n = 16) and roots (-5.0%, n = 21), but increased NSC in above-ground wood (+6.1%, n = 22). In addition, N enrichment effects were strongly affected by moderator variables. Main conclusions: Our results demonstrate that N addition increased C allocation to growth and respiration more strongly than C allocation to NSC storage, and increased C allocation to above-ground parts more strongly than to below-ground parts. Our results are useful for better understanding the response of tree functional processes at organ level to N enrichment. The existing data also reveal that more long-term ex-perimental studies on mature trees in tropical and boreal forests are urgently needed to provide a basis for forecasting tree responses to N enrichment at the global scale.

Li, Weibin↗

Introductory guide to the application of XPS to epitaxial films and heterostructures

XPS is an important characterization method for epitaxial films and heterostructures. Although standard approaches to XPS data collection and analysis provide useful information such as average composition and the presence of contaminants, more in-depth analysis provides information about film structure, surface termination, built-in electric potentials and band offsets. The high degree of structural order in these materials enables such information to be extracted from spectral data but also adds complications to the analysis. This guide highlights three topics of importance in this field: i) the impacts of crystallinity on XPS signals and quantification, ii) the unexpected spectral line shapes that can occur in unusual or novel materials, and, iii) the ability of XPS to yield information about built-in potentials and band offsets. Concepts are demonstrated using complex oxide heterostructures. Although the topics are highly relevant to epitaxial films and heterostructures, they also apply to signal crystals of complex materials

97 MATHEMATICS AND COMPUTING↗

What more can be done with XPS? Highly informative but underused approaches to XPS data collection and analysis

Because of the importance of surfaces and interfaces in many scientific and technological areas, the use of x-ray photoelectron spectroscopy (XPS) has been growing exponentially. Although XPS is being used to obtain useful information about the surface composition of samples, much more information about materials and their properties can be extracted from XPS data than commonly obtained. This paper describes some of the areas where alternative analysis methods or experimental design can obtain information about the near-surface region of a sample, often information not available in other ways. Experienced XPS analysts are familiar with many of these methods, but they may not be known to new or casual XPS users, and sometimes, they have not been used because of an inappropriately assumed complexity. The information available includes optical, electronic, and electrical properties; nanostructure; expanded chemical information; and enhanced analysis of biological materials and solid/liquid interfaces. Many of these analyses can be conducted on standard laboratory XPS systems, with either no or relatively minor system alterations. Topics discussed include (1) considerations beyond the “traditional” uniform surface layer composition calculation, (2) using the Auger parameter to determine a sample property, (3) use of the D parameter to identify sp 2 and sp 3 carbon information, (4) information from the XPS valence band, (5) using cryocooling to expand range of samples that can be analyzed and minimize damage, and (6) using electrical potential effects on XPS signals to extract chemically resolved electrical measurements including band alignment and electrical property information.

Baer, Donald R. [Pacific Northwest National Labora↗

3D diffractive imaging of nanoparticle ensembles using an x-ray laser

Single particle imaging at x-ray free electron lasers (XFELs) has the potential to determine the structure and dynamics of single biomolecules at room temperature. Two major hurdles have prevented this potential from being reached, namely, the collection of sufficient high-quality diffraction patterns and robust computational purification to overcome structural heterogeneity. We report the breaking of both of these barriers using gold nanoparticle test samples, recording around 10 million diffraction patterns at the European XFEL and structurally and orientationally sorting the patterns to obtain better than 3-nm-resolution 3D reconstructions for each of four samples. With these new developments, integrating advancements in x-ray sources, fast-framing detectors, efficient sample delivery, and data analysis algorithms, we illuminate the path towards sub-nanometer biomolecular imaging. The methods developed here can also be extended to characterize ensembles that are inherently diverse to obtain their full structural landscape.

47 OTHER INSTRUMENTATION↗

2017 Puget Sound Regional Travel Study

# 2017 Puget Sound Regional Travel Study The 2017 Puget Sound Regional Travel Study collected household- and person-level activity and travel pattern information from residents throughout the Puget Sound Regional Council's four-county region in Washington State. It followed the [2014-2015 Puget Sound Regional Travel Study](https://www.nrel.gov/transportation/secure-transportation-data/tsdc-puget-sound-travel-study), starting a planned six-year data collection that includes 2019 and 2021. The multiyear program's goal is to maintain an updated source of household travel behavior data that: - Supports modeling and planning needs - Facilitates trend analysis over time - Allows for regular study design updates to integrate evolving data collection methods and emerging travel behaviors and transportation issues. ## Data Collection Agency The Puget Sound Regional Council conducted the study. ## Methodology The 2017 study featured both the design and administration of a one-day household travel diary (approximately 80% of households before data cleaning) and a seven-day smartphone global positioning system (GPS) diary (approximately 20% of households before data cleaning). It combined data collection methods, including smartphone, online, and telephone. The survey design included several stages to recruit and collect data about households, their members, and their travel behaviors during the assigned travel period. ## Survey Records Survey records include a total of 6,254 participants. ## More Information For more information, see the [survey documentation](https://www.nrel.gov/media/docs/libraries/tsdc/zip/tsdc-2017-puget-sound-travel-study-documentation.zip?sfvrsn=45991f2f_1). ## Transportation Data The data set contains a demographic and socioeconomic composition of 6,254 people from 3,285 households in the Puget Sound regional area, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged over 508 thousand vehicle miles of travel by participants during 52,492 trips. Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2017 Puget Sound Regional Travel Study

# 2017 Puget Sound Regional Travel Study The 2017 Puget Sound Regional Travel Study collected household- and person-level activity and travel pattern information from residents throughout the Puget Sound Regional Council's four-county region in Washington State. It followed the [2014-2015 Puget Sound Regional Travel Study](https://www.nrel.gov/transportation/secure-transportation-data/tsdc-puget-sound-travel-study), starting a planned six-year data collection that includes 2019 and 2021. The multiyear program's goal is to maintain an updated source of household travel behavior data that: - Supports modeling and planning needs - Facilitates trend analysis over time - Allows for regular study design updates to integrate evolving data collection methods and emerging travel behaviors and transportation issues. ## Data Collection Agency The Puget Sound Regional Council conducted the study. ## Methodology The 2017 study featured both the design and administration of a one-day household travel diary (approximately 80% of households before data cleaning) and a seven-day smartphone global positioning system (GPS) diary (approximately 20% of households before data cleaning). It combined data collection methods, including smartphone, online, and telephone. The survey design included several stages to recruit and collect data about households, their members, and their travel behaviors during the assigned travel period. ## Survey Records Survey records include a total of 6,254 participants. ## More Information For more information, see the [survey documentation](https://www.nrel.gov/media/docs/libraries/tsdc/zip/tsdc-2017-puget-sound-travel-study-documentation.zip?sfvrsn=45991f2f_1). ## Transportation Data The data set contains a demographic and socioeconomic composition of 6,254 people from 3,285 households in the Puget Sound regional area, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged over 508 thousand vehicle miles of travel by participants during 52,492 trips. Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2017 Puget Sound Regional Travel Study

# 2017 Puget Sound Regional Travel Study The 2017 Puget Sound Regional Travel Study collected household- and person-level activity and travel pattern information from residents throughout the Puget Sound Regional Council's four-county region in Washington State. It followed the [2014-2015 Puget Sound Regional Travel Study](https://www.nrel.gov/transportation/secure-transportation-data/tsdc-puget-sound-travel-study), starting a planned six-year data collection that includes 2019 and 2021. The multiyear program's goal is to maintain an updated source of household travel behavior data that: - Supports modeling and planning needs - Facilitates trend analysis over time - Allows for regular study design updates to integrate evolving data collection methods and emerging travel behaviors and transportation issues. ## Data Collection Agency The Puget Sound Regional Council conducted the study. ## Methodology The 2017 study featured both the design and administration of a one-day household travel diary (approximately 80% of households before data cleaning) and a seven-day smartphone global positioning system (GPS) diary (approximately 20% of households before data cleaning). It combined data collection methods, including smartphone, online, and telephone. The survey design included several stages to recruit and collect data about households, their members, and their travel behaviors during the assigned travel period. ## Survey Records Survey records include a total of 6,254 participants. ## More Information For more information, see the [survey documentation](https://www.nrel.gov/media/docs/libraries/tsdc/zip/tsdc-2017-puget-sound-travel-study-documentation.zip?sfvrsn=45991f2f_1). ## Transportation Data The data set contains a demographic and socioeconomic composition of 6,254 people from 3,285 households in the Puget Sound regional area, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged over 508 thousand vehicle miles of travel by participants during 52,492 trips. Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2017 Puget Sound Regional Travel Study

# 2017 Puget Sound Regional Travel Study The 2017 Puget Sound Regional Travel Study collected household- and person-level activity and travel pattern information from residents throughout the Puget Sound Regional Council's four-county region in Washington State. It followed the [2014-2015 Puget Sound Regional Travel Study](https://www.nrel.gov/transportation/secure-transportation-data/tsdc-puget-sound-travel-study), starting a planned six-year data collection that includes 2019 and 2021. The multiyear program's goal is to maintain an updated source of household travel behavior data that: - Supports modeling and planning needs - Facilitates trend analysis over time - Allows for regular study design updates to integrate evolving data collection methods and emerging travel behaviors and transportation issues. ## Data Collection Agency The Puget Sound Regional Council conducted the study. ## Methodology The 2017 study featured both the design and administration of a one-day household travel diary (approximately 80% of households before data cleaning) and a seven-day smartphone global positioning system (GPS) diary (approximately 20% of households before data cleaning). It combined data collection methods, including smartphone, online, and telephone. The survey design included several stages to recruit and collect data about households, their members, and their travel behaviors during the assigned travel period. ## Survey Records Survey records include a total of 6,254 participants. ## More Information For more information, see the [survey documentation](https://www.nrel.gov/media/docs/libraries/tsdc/zip/tsdc-2017-puget-sound-travel-study-documentation.zip?sfvrsn=45991f2f_1). ## Transportation Data The data set contains a demographic and socioeconomic composition of 6,254 people from 3,285 households in the Puget Sound regional area, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged over 508 thousand vehicle miles of travel by participants during 52,492 trips. Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗