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The Heliophysics Data Environment Today

Driven by the nature of the research questions now most critical to further progress in heliophysics science, data-driven research has evolved from a model once centered on individual instrument Principal investigator groups and a circle of immediate collaborators into a more inclusive and open environment where data gathered ay great public cost must then be findable and useable throughout the broad national and international research community. In this paper and as an introduction to this special session, we will draw a picture of existing and evolving resources throughout the heliophyscs community, the capabilities and data now available to end users, and the relationships and complementarity of different elements in the environment today. We will cite the relative roles of mission and instrument data centers and resident archives, multi-mission data centers, and the growing importance of virtual discipline observatories and cross-cutting services including the evolution of a common data dictionary. We will briefly summarize our view of the most important challenges still faced by users and providers, and our vision in ow the efforts today can evolve into a more and more enabling data framework for the global research community to tap the widest range of existing missions and their data to address a full range of critical science questions from the scale of microphysics to the heliospheric system as a whole.

Fung, Shing F.↗

ExaFEL: extreme-scale real-time data processing for X-ray free electron laser science

ExaFEL is an HPC-capable X-ray Free Electron Laser (XFEL) data analysis software suite for both Serial Femtosecond Crystallography (SFX) and Single Particle Imaging (SPI) developed in collaboration with the Linac Coherent Lightsource (LCLS), Lawrence Berkeley National Laboratory (LBNL) and Los Alamos National Laboratory. ExaFEL supports real-time data analysis via a cross-facility workflow spanning LCLS and HPC centers such as NERSC and OLCF. Our work therefore constitutes initial path-finding for the US Department of Energy's (DOE) Integrated Research Infrastructure (IRI) program. We present the ExaFEL team's 7 years of experience in developing real-time XFEL data analysis software for the DOE's exascale supercomputers. We present our experiences and lessons learned with the Perlmutter and Frontier supercomputers. Furthermore we outline essential data center services (and the implications for institutional policy) required for real-time data analysis. Finally we summarize our software and performance engineering approaches and our experiences with NERSC's Perlmutter and OLCF's Frontier systems. This work is intended to be a practical blueprint for similar efforts in integrating exascale compute resources into other cross-facility workflows.

59 BASIC BIOLOGICAL SCIENCES↗

Volcanology, Geochemistry, and Petrology Perspectives on Integrated, Coordinated, Open, Networked (ICON) Science

This article is composed of a commentary about the state of Integrated, Coordinated, Open, and Networked (ICON) principles in Volcanology, Geochemistry, and Petrology (VGP), and discussion on the opportunities and challenges of adopting them. VGP encompasses a broad field that addresses volcanic, magmatic, hydrothermal, geomicrobial systems; process investigations that span the physical, geochemical and biological realms, including planetary geology; and one that is extensively supported by state-of-the-art research facilities. We suggest that an open, inclusive, collaborative and evolving model of an international coordinated network is critical to answering the most pressing challenges in VGP. In this commentary piece, we begin to discuss the elements of, challenges to, and path forward in developing such a model. For this team, ICON means collaboration, equitable access to data for the entire scientific community, and forging of partnerships that potentially contribute to more innovative ways of coordinating and sharing research. It also means bringing more equity to science, by implementing effective measures which consider access to funding, analytical equipment, resources, and mentors. More importantly, ICON to us means having important conversations around what we value in the advancement of science, perhaps exploring outside the idea of meritocracy and evaluating what individual traits can contribute to science outside what has traditionally been considered the norm.

58 GEOSCIENCES↗

Laser Remote Sensing From ISS: CATS Cloud and Aerosol Level 2 Data Products (Heritage Edition)

The Cloud-Aerosol Transport System (CATS) instrument was developed at NASA's Goddard Space Flight Center (GSFC) and deployed to the International Space Station (ISS) on 10 January 2015. CATS is mounted on the Japanese Experiment Module's Exposed Facility (JEM_EF) and will provide near-continuous, altitude-resolved measurements of clouds and aerosols in the Earth's atmosphere. The CATS ISS orbit path provides a unique opportunity to capture the full diurnal cycle of cloud and aerosol development and transport, allowing for studies that are not possible with the lidar aboard the CALIPSO platform, which flies in the sun-synchronous A-Train orbit." " One of the primary science objectives of CATS is to continue the CALIPSO aerosol and cloud profile data record to provide continuity of lidar climate observations during the transition from CALIPSO to EarthCARE. To accomplish this, the CATS project at NASA's Goddard Space Flight Center (GSFC) and the CALIPSO project at NASA's Langley Research Center (LaRC) are closely collaborating to develop and deliver a full suite of CALIPSO-like level 2 data products that will be produced using the newly acquired CATS level 1B data whenever CATS is operating in science modes 1. The CALIPSO mission is now well into its ninth year of on-orbit operations, and has developed a robust set of mature and well-validated science algorithms to retrieve the spatial and optical properties of clouds and aerosols from multi-wavelength lidar backscatter signals. By leveraging both new and existing NASA technical resources, this joint effort by the CATS and CALIPSO teams will deliver validated lidar data sets to the user community at the earliest possible opportunity. The science community will have access to two sets of CATS Level 2 data products. The "Operational" data products will be produced by the GSFC CATS team utilizing the new instrument capabilities (e.g., multiple FOVs and 1064 nm depolarization), while the "Heritage" data products created using the existing CALIPSO algorithms and the CATS 532 nm channels and the total 1064 nm channel. " Below is the development of the CATS "Heritage" level 2 software and data along with some initial results with operational data."

Rodier, Sharon↗

Grid Resilience to Extreme Events – Connecting Science to Investments and Policy

A workshop co-hosted by Pacific Northwest National Laboratory and Seattle City Light was held at the Seattle Municipal Tower on November 8–10, 2022. Participants from research organizations, utilities, professional associations, consultants, and government organizations attended. The purpose of the workshop was to develop a vision for addressing climate extremes that include improving forecasting and characterization, infrastructure resilience modeling, and investment planning and decision support. The workshop also aimed to provide a platform for sharing approaches and information and identifying possible collaborations.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

The Mission Operations System for Wide-field Infrared Survey Explorer (WISE)

The goal of the Wide-field Infrared Survey Explorer (WISE) mission is to perform a highly sensitive all-sky survey in 4 wavebands from 3 to 25(mu)m. Launched on a Delta II rocket into a 500km Sun-synchronous orbit in June 2009, during its 7 months of operations, WISE will acquire about 50GBytes of raw science data every day, which will be down-linked via the TDRSS relay satellite system and processed into an astronomical catalogue and image atlas. The WISE mission operations system is being implemented in collaboration between UCLA, JPL and IPAC (Caltech). In this paper we describe the challenges to manage a high data rate, cryogenic, low earth-orbit mission; maintaining safe on-orbit operations, fast anomaly recoveries (mandated by the desire to provide complete sky coverage in a limited lifetime), production and dissemination of high quality science products, given the constraints imposed by funding profiles for small space missions.

Science Data Processing↗

DUNE Software and Computing Research and Development

The international collaboration designing and constructing the Deep Underground Neutrino Experiment (DUNE) at the Long-Baseline Neutrino Facility (LBNF) has developed a two-phase strategy toward the implementation of this leading-edge, large-scale science project. The ambitious physics program of Phase I and Phase II of DUNE is dependent upon deployment and utilization of significant computing resources, and successful research and development of software (both infrastructure and algorithmic) in order to achieve these scientific goals. This submission discusses the computing resources projections, infrastructure support, and software development needed for DUNE during the coming decades as an input to the European Strategy for Particle Physics Update for 2026. The DUNE collaboration is submitting four main contributions to the 2026 Update of the European Strategy for Particle Physics process. This submission to the 'Computing' stream focuses on DUNE software and computing. Additional inputs related to the DUNE science program, DUNE detector technologies and R&D, and European contributions to Fermilab accelerator upgrades and facilities for the DUNE experiment, are also being submitted to other streams.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA IMAGESEER: NASA IMAGEs for Science, Education, Experimentation and Research

A number of web-accessible databases, including medical, military or other image data, offer universities and other users the ability to teach or research new Image Processing techniques on relevant and well-documented data. However, NASA images have traditionally been difficult for researchers to find, are often only available in hard-to-use formats, and do not always provide sufficient context and background for a non-NASA Scientist user to understand their content. The new IMAGESEER (IMAGEs for Science, Education, Experimentation and Research) database seeks to address these issues. Through a graphically-rich web site for browsing and downloading all of the selected datasets, benchmarks, and tutorials, IMAGESEER provides a widely accessible database of NASA-centric, easy to read, image data for teaching or validating new Image Processing algorithms. As such, IMAGESEER fosters collaboration between NASA and research organizations while simultaneously encouraging development of new and enhanced Image Processing algorithms. The first prototype includes a representative sampling of NASA multispectral and hyperspectral images from several Earth Science instruments, along with a few small tutorials. Image processing techniques are currently represented with cloud detection, image registration, and map cover/classification. For each technique, corresponding data are selected from four different geographic regions, i.e., mountains, urban, water coastal, and agriculture areas. Satellite images have been collected from several instruments - Landsat-5 and -7 Thematic Mappers, Earth Observing-1 (EO-1) Advanced Land Imager (ALI) and Hyperion, and the Moderate Resolution Imaging Spectroradiometer (MODIS). After geo-registration, these images are available in simple common formats such as GeoTIFF and raw formats, along with associated benchmark data.

Le Moigne, Jacqueline↗

The NASA ISRO SAR (NISAR) Mission - Validation of Science Measurement Requirements

The NASA ISRO Synthetic Aperture Radar (NISAR) is scheduled for launch early in 2024 from the Satish Dhawan Space Centre (SDSC), at Sriharikota, near Chennai, India. This mission is the result of a collaboration between NASA and Indian Space Research Organization (ISRO), where NASA has contributed elements of the mission such as an L-band SAR, and ISRO has contributed other elements, such as an S-band SAR. After successful launch, the NISAR mission will collect left-looking L-band SAR data over most of the Earth’s land areas twice during every 12-day exact repeat orbit. (once while in an ascending orbit direction and once while in a descending orbit direction). NASA and ISRO have individual and joint requirements on the mission that include the performance of the imaging radars onboard the spacecraft. For example, NASA must demonstrate that this L-band SAR will achieve a set of identified science measurement accuracy requirements that span Ecosystem science, Solid Earth science, and Cryosphere science disciplines. Likewise, ISRO has several applications objectives on both the L-band and S-band data from NISAR that the ISRO science team and project will be developing and testing. Pre-launch and post-launch activities have been planned to validate that these requirements are met. Here, we will discuss how the NASA plans are being executed and will present any initial results at the conference.

Chapman, Bruce↗

Summer Workshops on Climate Change Impacts and Integrated Assessment of Climate Change (Final Technical Report)

This grant supported a long sequence of summer workshops in Snowmass, Colorado that began in 1996. The last workshop in this sequence was held in the summer of 2016. This annual event was a centerpiece in the Department of Energy’s support for the creation and maintenance of a community of practice in integrated multi-sector dynamics research and modeling. These workshops brought together key members of the multi-sector dynamics modeling community with other researchers engaged in relevant research on multi-sector (energy, water, land, etc., dynamics) research to participate in discussions of cutting-edge research topics and develop collaborative approaches for addressing open research challenges. This grant provided funds to leverage BER and other federal research investments in the development of appropriate multi-sector dynamics modeling methods by expanding interactions and promoting collaborations between the community of researchers engaged in this research and those involved in other energy and environmental systems research programs. This process is augmented through various outreach activities including periodic presentations and web-based and other internet-based methods for disseminating key scientific findings and to otherwise engage broader participation in pre- and post-workshop discussions and information exchange. The main goals of the summer workshop series were to: Build and support an integrated multi-sector dynamics (iMSD)research community of practice; Infuse best-in-class science into iMSD research activities; Exchange international iMSD research perspectives and information; Accelerate research integration among the iMSD, the sectoral impacts, and earth and environmental systems modeling communities; Develop collaborative scientific perspectives on significant iMSD research challenges; Build collaborations in addressing the challenges; and Develop processes to share information more broadly within the iMSD and the associated family of research communities. The funding provided for this workshop series has helped the energy and environmental systems modeling research community in general - and the multi-sector dynamics research community in particular - make progress on addressing these and other significant research and community building challenges.

54 ENVIRONMENTAL SCIENCES↗

Machine Learning in Geoscience: Riding a Wave of Progress

The geosciences are data rich, with petabytes of readily and publicly available data. This availability, combined with the complexity of unsolved problems in the field, has motivated vigorous interest in the application of machine learning (ML) techniques. ML offers a new “lens” for viewing data and scientific hypotheses that differs from the perspective of traditional domain expertise. Initial uses of ML have tended to be limited in scope and isolated in application, but recent efforts to promote benchmark geoscientific data sets and competitions promise to propel broader, deeper, and increasingly coordinated and collaborative efforts.

58 GEOSCIENCES↗

Dynamic Retrieval Augmented Generation of Ontologies using Artificial Intelligence (DRAGON-AI)

Ontologies are fundamental components of informatics infrastructure in domains such as biomedical, environmental, and food sciences, representing consensus knowledge in an accurate and computable form. However, their construction and maintenance demand substantial resources and necessitate substantial collaboration between domain experts, curators, and ontology experts. We present Dynamic Retrieval Augmented Generation of Ontologies using AI (DRAGON-AI), an ontology generation method employing Large Language Models (LLMs) and Retrieval Augmented Generation (RAG). DRAGON-AI can generate textual and logical ontology components, drawing from existing knowledge in multiple ontologies and unstructured text sources.We assessed performance of DRAGON-AI on de novo term construction across ten diverse ontologies, making use of extensive manual evaluation of results. Our method has high precision for relationship generation, but has slightly lower precision than from logic-based reasoning. Our method is also able to generate definitions deemed acceptable by expert evaluators, but these scored worse than human-authored definitions. Notably, evaluators with the highest level of confidence in a domain were better able to discern flaws in AI-generated definitions. We also demonstrated the ability of DRAGON-AI to incorporate natural language instructions in the form of GitHub issues.These findings suggest DRAGON-AI's potential to substantially aid the manual ontology construction process. However, our results also underscore the importance of having expert curators and ontology editors drive the ontology generation process.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

The Mesoscale Science of the Matter-Radiation Interactions in Extremes (MaRIE) project

The National Nuclear Security Administration (NNSA) requires the ability to understand and test how material structures, defects, and interfaces determine performance in extreme environments such as in nuclear weapons. To do this, MaRIE will be an x-ray source that is laser-like and brilliant with very fl exible and fast pulses to see at weapons-relevant time scales, and with high enough energy to study critical materials. The Department of Energy (DOE) has determined there is a mission need for MaRIE to deliver this capability. MaRIE can use some of the existing infrastructure of the Los Alamos Neutron Science Center (LANSCE) and its accelerator capability. MaRIE will be built as a strategic partnership of DOE national laboratories and university collaborators.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

2016 Annual Site Environmental Report

This report provides the U.S. Department of Energy (DOE) and the public with information on the level of radioactive and non-radioactive pollutants (if any) that are added to the environment as a result of Princeton Plasma Physics Laboratory’s (PPPL) operations. The results of the 2016 environmental surveillance and monitoring program for PPPL’s are presented and discussed. The report also summarizes environmental initiatives, assessments, and community involvement programs that were undertaken in 2016. PPPL has engaged in fusion energy research since 1951. The vision of the Laboratory is to create innovations to make fusion power a practical reality – a clean, alternative energy source. 2016 marked the eighteenth year of National Spherical Torus Experiment and the first year of NSTX-U (Upgrade) operations. The NSTX-U Project is a collaboration among national laboratories, universities, and national and international research institutions and is a major element in the US Fusion Energy Sciences Program. Its design tests the physics principles of spherical torus (ST) plasmas, playing an important role in the development of smaller, more economical fusion reactors. NSTX-U began operations after its first upgrade that installed the new center stack magnets and second neutral beam, which would allow for hotter plasmas and greater field strength to maintain the fusion reaction longer. Due to operational issues with a poloidal coil, NSTX-U operated briefly in 2016. In 2016, PPPL’s radiological environmental monitoring program measured tritium in the air at the NSTX-U Stack and at on -site sampling stations. Using highly sensitive monitors, PPPL is capable of detecting small changes in the ambient levels of tritium. The operation of an in- stack monitor located on D-site is used to demonstrate compliance with the National Emission Standard for Hazardous Air Pollutants (NESHAPs) regulations. Also included in PPPL’s radiological environmental monitoring program, are water monitoring – ground and surface, and waste waters. PPPL’s radiological monitoring program characterized the background levels of tritium in the environment; the data are presented in this report. Ground water monitoring continued under the New Jersey Department of Environmental Protection’s Site Remediation Program. PPPL monitored for non-radiological contaminants, mainly volatile organic compounds (components of chlorinated degreasing solvents). In 2016, PPPL was in compliance with its permit limits for surface and sanitary discharges, excepting two elevated chlorine-produced oxidant concentration. PPPL was honored with awards for its waste reduction and recycling program, and its “EPEAT” electronics purchasing for the third consecutive year.

54 ENVIRONMENTAL SCIENCES↗

An Approach to Stochastic Peridynamic Theory

In many material systems, man-made or natural, we have an incomplete knowledge of geometric or material properties, which leads to uncertainty in predicting their performance under dynamic loading. Given the uncertainty and a high degree of spatial variability in properties of materials subjected to impact, a stochastic theory of continuum mechanics would be useful for modeling dynamic response of such systems. Peridynamic theory is such a theory. It is formulated as an integro- differential equation that does not employ spatial derivatives, and provides for a consistent formulation of both deformation and failure of materials. We discuss an approach to stochastic peridynamic theory and illustrate the formulation with examples of impact loading of geological materials with uncorrelated or correlated material properties. We examine wave propagation and damage to the material. The most salient feature is the absence of spallation, referred to as disorder toughness, which generalizes similar results from earlier quasi-static damage mechanics. Acknowledgements This research was made possible by the support from DTRA grant HDTRA1-08-10-BRCWM. I thank Dr. Martin Ostoja-Starzewski for introducing me to the mechanics of random materials and collaborating with me throughout and after this DTRA project.

36 MATERIALS SCIENCE↗

Improving Land-Surface Modeling of Evapotranspiration Processes in Tropical Forests (Final Report)

Land surface models are used to represent terrestrial processes that shape global climate; examples of these processes include evaporation, plant water use, and photosynthesis. While much progress has been made to improve and refine these models, some hydrological processes are not well captured, which hinders our ability to understand land-atmosphere interactions and ultimately to predict impacts of climate change on water resources. The inadequate representation of evapotranspiration may partly explain why global climate models do not match observed precipitation patterns. Multiple factors contribute to this problem. In moist tropical regions, high humidity, leaf wetness, and cloud cover combine to suppress forest water use and possibly reduce forest growth in ways that are poorly understood. Mountainous areas pose additional difficulties, as standard modeling and measurement techniques are not readily applied in rough terrain. In this project, we aimed to improve our understanding and modeling of fluxes of water vapor and carbon dioxide to and from tropical forests. To do this, we collected a suite of data from the mountainous rainforest surrounding the Texas A&M Soltis Center in San Ramon, Costa Rica. From 2014 to 2018, a suite of variables were measured, including: in-canopy profiles of water vapor, carbon dioxide, temperature, light, and leaf wetness; transpiration, evapotranspiration, carbon flux, and soil respiration; and local weather conditions. Leaf-scale measurements were used to find photosynthesis rates and derive their parameters. Using this data set, we were able to better quantify the relationships between assimilation and transpiration and their main drivers in tropical forests. These variables were namely available light, vapor pressure deficit, and leaf wetness, but not soil moisture, which exerted no detectable control. We also showed the vertical variability in canopy microclimates and how neglecting forest layers in models may misrepresent overall fluxes. The data were then used to test and refine evapotranspiration and energy budget formulations in the Community Land Model. Fluxes and energy budget components were compared to simulated values from CLM4.5 and CLM.5. The biggest discrepancies arose from hillslope shading effects, particularly mismatches in afternoon carbon fluxes, with notable differences in transpiration rates and sap flux due to capacitance in large trees. Secondary, but still significant issues included unrealistic leaf wetness and leaf drying rates, as well as air and vegetation temperatures, both of which were likely linked to CLM’s formulations controlling wet leaf and sunlit/shaded leaf fractions. Modeling multiple layers in the canopy via the newly released CLM-ml and making adjustments to existing parameters both show promise in resolving these issues. In total, the project has produced 5 peer-reviewed articles, 24 presentations, 2 theses, 4 public outreach items, and 4 publically available datasets, to date. Additional products are expected pending the completion of an additional thesis. Data has also been shared with several collaborative networks, including PHENOCAM and SAPFLUXNET.

54 ENVIRONMENTAL SCIENCES↗

A Call to Arms Control: Synergies between Nonproliferation Applications of Neutrino Detectors and Large-Scale Fundamental Neutrino Physics Experiments (A Snowmass White Paper)

The High Energy Physics community can benefit from a natural synergy in research activities into next-generation large-scale water and scintillator neutrino detectors, now being studied for remote reactor monitoring, discovery and exclusion applications in cooperative nonproliferation contexts. Since approximately 2010, US nonproliferation researchers, supported by the National Nuclear Security Administration (NNSA), have been studying a range of possible applications of relatively large (100 ton) to very large (hundreds of kiloton) water and scintillator neutrino detectors. In parallel, the fundamental physics community has been developing detectors at similar scales and with similar design features for a range of high-priority physics topics, primarily in fundamental neutrino physics. These topics include neutrino oscillation studies at beams and reactors, solar, and geological neutrino measurements, supernova studies, and others. Examples of ongoing synergistic work at U.S. national laboratories and universities include prototype gadolinium-doped water and water-based and opaque scintillator test-beds and demonstrators, extensive testing and industry partnerships related to large area fast position-sensitive photomultiplier tubes, and the development of concepts for a possible underground kiloton-scale water-based detector for reactor monitoring and technology demonstrations. Some opportunities for engagement between the two communities include bi-annual Applied Antineutrino Physics conferences, collaboration with U.S. National Laboratories engaging in this research, and occasional NNSA funding opportunities supporting a blend of nonproliferation and basic science R&D, directed at the U.S. academic community.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

2021 Annual Site Environmental Report

This report provides the U.S. Department of Energy (DOE) and the public with information on the level of radioactive and non-radioactive pollutants (if any) that are added to the environment as a result of Princeton Plasma Physics Laboratory’s (PPPL) operations. The results of PPPL’s 2021 environmental surveillance and monitoring program are presented and discussed. The report also summarizes environmental initiatives, assessments, and community involvement programs that were undertaken in 2021. PPPL’s on-site operations were significantly curtailed in 2021 due to the global coronavirus pandemic. PPPL has engaged in fusion energy research since 1951. The Laboratory’s mission is to develop the scientific knowledge and advanced engineering to enable fusion to power the U.S. and the world, and to developing the understanding of plasmas from the nano- to the astrophysical scale. PPPL’s primary experiment, the National Spherical Torus Experiment-Upgrade (NSTX-U) is a collaboration among national laboratories, universities, and national and international research institutions and is a major element in the US Fusion Energy Sciences Program. Its design tests the physics principles of spherical torus (ST) plasmas, playing an important role in the development of smaller, more economical fusion reactors. Due to previous operational issues, NSTX-U did not operate in 2021. PPPL is engaged in a project to replace key NSTX-U components and systems to enable operation of this international fusion user facility. In 2021, PPPL’s radiological environmental monitoring program measured tritium in the air at the NSTX-U Stack and at onsite sampling stations. Using highly sensitive air monitors, PPPL is capable of detecting small changes in the ambient levels of tritium. The operation of an in-stack monitor located on D-site is used to demonstrate compliance with the National Emission Standard for Hazardous Air Pollutants (NESHAPs) regulations. Also included in PPPL’s radiological environmental monitoring program, are water monitoring – ground, surface, and waste waters. PPPL’s radiological monitoring program characterized the background levels of tritium in the environment and those data are presented in this report. Ground water monitoring continued under New Jersey Department of Environmental Protection’s (NJDEP) Site Remediation Program regulations. PPPL monitored for non-radiological contaminants, mainly volatile organic compounds (components of common degreasing solvents). In 2021, PPPL complied with permit limits for surface and sanitary discharges. PPPL was honored with awards for EPEAT-certified electronics purchasing and use of peracetic acid as an alternative water treatment chemical in its non-potable process water systems an NJDEP recycling award.

54 ENVIRONMENTAL SCIENCES↗