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Reducing Barriers in Space Weather Research and Operations with Next-Generation Simulation Services at the Community Coordinated Modeling Center (CCMC)

Space weather forecasting capabilities are becoming increasingly important to the health of advanced technological infrastructure. The Community Coordinated Modeling Center (CCMC, https://ccmc.gsfc.nasa.gov) serves as a key liaison in the US space weather program between the research and operations communities by providing a wide range of tools and capabilities that help to evaluate, compare, exercise, and archive the results of simulations of a growing list of space weather models. With its unique toolset, CCMC supports space weather research and model development that advances our understanding of space weather phenomena and improves forecasting skill, while also facilitating development of space weather applications and deployment of operational capabilities. Guided by experience from over 20 years of providing simulation services, feedback from its research, operational and educational users world-wide, recommendations from CCMC Advisory Group and Programmatic Review Panel, the CCMC has begun work on the next generation system for its simulation services and model output archives. The new system has been envisioned to employ state-of-the-art technologies and standards to provide a user-oriented experience while improving ease of access, transparency, interoperability with partner systems, and enhancing reliability by incorporating advanced automation for performance monitoring and intelligent failover. In the presentation, we will give an overview of the current CCMC ecosystem and discuss updates to some of the key services of the system, including Runs-on-Request, Instant Runs, and Continuous Runs. We will also describe how a planned expansion and standardization of data archival activities will enhance the role of CCMC as a world-class provider of heliophysics information for the research and analysis of space weather. It is our hope that this evolution of the services can further reduce the barriers and burdens on researchers, forecasters and decision makers who rely on CCMC for their daily research and operations.

Space Weather↗

The Submillimeter Wave Astronomy Satellite

The Submillimeter Wave Astronomy Satellite (SWAS) mission is dedicated to the study of star formation and interstellar chemistry. To carry out this mission, SWAS will survey dense (n(sub H2) greater than 10(exp 3) cm(exp -3)) molecular clouds within our galaxy in either the ground-state of a low-lying transition of five astrophysically important species: H2O, H2O-18, O2, CI, and CO-13. By observing these lines SWAS will: (1) test long-standing theories that predict that these species are the dominant coolants of molecular clouds during the early stages of their collapse to form stars and planets, and (2) supply heretofore missing information about the abundanceof key species central to the chemical models of dense interstellar gas. SWAS will employ two independent Schottky barrier diode mixers, passively cooled to approx. 150 K, coupled to a highly efficient 54 x 68 cm off-axis Cassegrain antenna. During its two year mission, SWAS will observe giant and dark cloud cores with the goal of detecting or setting an upper limit on the water abundance of 3 x 10(exp -6) and on th molecular oxygen abundances of 2 x 10(exp -6), both relative to H2. In addition, advantage will be taken of SWAS's relatively large beamsize of 3.2 x 4.0 arcminutes at 551 GHz and 3.6 x 4.5 arcminutes at 492 GHz to obtain large-area (approx. 1 deg x 1 deg) maps of giant and dark clouds in the CO-13 and CI lines. SWAS is scheduled for launch in mid-1995.

Melnick, Gary J.↗

Explainable Artificial Intelligence Technology for Predictive Maintenance

The domestic nuclear power plant fleet has relied on labor-intensive and time-consuming preventive maintenance programs, thus driving up operation and maintenance costs to achieve high-capacity factors. Artificial intelligence and machine learning can help simplify complex problems, such as diagnosing equipment degradation, to enable more effective decision-making. Benefits will be felt not only within existing analog and digital instrumentation and control, but also work processes, the integration of people with technology, and most importantly, the business case. Together, these hold promise to make nuclear power more efficient and reduce costs associated with operation and maintenance. While the artificial intelligence and machine learning technologies hold significant promise in the nuclear industry, there are challenges or barriers to their adoption. This report outlines the those different machine learning adoption barriers (categorized as historical, technical, economic, regulatory, and user) that the industry must overcome to realize the full benefits of artificial intelligence and machine learning capabilities for long-term economic sustainability. This report also provides solutions for some of these barriers by focusing on improving the explainability of machine learning to encourage trust from the end-user. Trust and explainability are essential to machine learning adoption. This report focuses on research-developed solutions to some of these barriers while analyzing a non-safety-related system, namely the circulating water system. This system frequently experiences waterbox fouling which our models preemptively diagnoses then explains to the operator how those conclusions were reached. This report presents and discusses the inherent trade-off between machine learning performance (in terms of accuracy) and explainability, where highly accurate machine learning methods (such as deep-learning) are the least explainable, and the most explainable methods (such as decision trees) are the least accurate. In addition, explainability of artificial intelligence techniques in terms of transparency and post-hoc metrics are discussed. This report outlines the importance of data novelty and value of new information in evaluating both the explainability and trustworthiness. Novelty detection helps to establish consistency or inconsistency of the new data with respect to the training data. On the other hand, value of information could be a part of the user-centric visualization recommendation system that request additional information to be collected, thereby strengthening the machine learning outcomes. During this project, a copyrighted user-centric visualization that aligns with a human-in-the-loop approach was developed. The user-centric visualization presents different levels of information and can be tailored as per user credentials to gain user confidence. One of the salient features of the user-centric visualization is it presents machine learning methods with explainability metrics. A simplified version of the user-centric visualization was presented to 32 users with varying levels of machine learning expertise. Feedback was solicited to test the hypothesis that the app contained sufficient explainability and that the users would trust the algorithm. Overall, the app was positively received, and the hypothesis was supported. This report discusses the trust-but-verify framework – a potential approach to build user trust artificial intelligence. The framework discusses trust from the human level to artificial intelligence level. The fundamental premise of the trust but verify framework is derived from an observation of nuclear safety culture (i.e., nuclear power plant personnel do not rely on a singular source of data to make a decision). This also ties back to the user-centric visualization that presents different levels of information to achieve both explainability and trustworthiness of artificial intelligence. Even so, the adoption of artificial intelligence and machine learning in the nuclear industry faces additional barriers, namely regulatory and stakeholder readiness. To overcome these challenges, new solutions must gain regulatory approval and cater to stakeholder needs. The Nuclear Regulatory Committee has a 5-year strategic plan which prepares them for reviewing artificial intelligence technologies in licensee submissions. Early and frequent engagement with the regulator is encouraged. Additionally, artificial intelligence solutions should incorporate human-in-the-loop considerations and offer explainability. Stakeholders must prepare by hiring or training staff to adapt to advancing technology in everyday plant tasks.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Data Fusion With Uncertainty Quantification for Sub-City-Scale Air Quality Assessment and Forecasting

Many information sources can support air quality assessment and forecasting, including atmospheric chemistry model outputs, satellite retrievals of column chemical and aerosol constituents, and surface-based air quality monitoring data from both regulatory and low-cost instruments. Systematic integration of these data sources provides a major opportunity to improve understanding and management of air quality, but also presents technical barriers, especially in resource- and data-constrained settings in the Global South. This presentation describes a data fusion system, currently under development using the Google Earth Engine platform, which aims to integrate the information sources listed above to support comprehensive sub-city-scale assessment and management of air quality. Furthermore, the data fusion framework includes provisions for the quantification of uncertainties in the resulting fused estimates based on the variability of and among the input data sources. These capabilities will allow air quality managers to better understand their local air quality situation, including relative confidence in the fused estimates for different constituents, locations, and times, leading to better informed air quality management decisions. This presentation covers the underlying methodology of the data fusion and uncertainty quantification approaches, provides an update on the status of its implementation, and presents early qualitative and quantitative results.

Carl Malings↗

Scaling Up Energy Efficiency Investment in Emerging Markets - Private Sector Perspectives

Since 2000, electricity demand has flattened and decoupled from Gross Domestic Product (GDP) growth in the Organization for Economic Cooperation and Development (OECD) countries. This trend is anticipated to continue for the next several decades and is largely attributed to the implementation of energy efficiency measures. However, non-OECD countries (emerging markets) have experienced, and are projected to continue experiencing, increasing electricity demands. If the world is to meet the requirements of the Paris Agreement, annual investments in clean energy and energy efficiency need to increase by a factor of six by 2050, compared to 2015. Information presented in this paper is based on qualitative and quantitative data collection and analysis methods to provide an empirical understanding of barriers to private sector clean energy investment including microgrid development, energy efficiency, smart grid development, and utility-scale wind and solar in emerging markets. Through literature review, a survey, and a series of webinar dialogues, USAID and the U.S. Department of Energy National Renewable Energy Laboratory (NREL) solicited input from private sector actors, including developers, project financiers, manufacturers and technical assistance service providers, on the challenges they face to market entry in emerging markets, and their suggestions for improving market competitiveness.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Smart Grids in Emerging Markets - Private Sector Perspectives

Information presented in this report is based on qualitative and quantitative data collection and analysis methods to provide an empirical understanding of barriers to private sector clean energy investment in emerging markets as it relates to smart grids. Through literature review, a survey, and a series of webinar dialogues, the U.S. Agency for International Development (USAID) and the U.S. Department of Energy's National Renewable Energy Laboratory (NREL) solicited input from private sector actors, including developers, project financiers, manufacturers, and technical assistance service providers on the challenges they face to market entry in developing and emerging markets, and their suggestions for improving market competitiveness.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Expansion of Hazards and Probabilistic Risk Assessments of a Light-Water Reactor Coupled with Electrolysis Hydrogen Production Plants

This report builds upon the body of work sponsored by the Department of Energy (DOE) Light-Water Reactor Sustainability (LWRS) Flexible Power Operation and Generation (FPOG) program that presented generic probabilistic risk assessments (PRAs) for the addition of a heat extraction system (HES) to light-water reactors to support the co-location of a high temperature hydrogen electrolysis facility (HTEF). Probabilistic and deterministic hazards assessments and risk analyses are leveraged throughout this report. Several improvements and new analyses are included in this report. First, higher amounts of detail in the specifications of the generic HTEFs are used to produce scaled results for a 100, 500, and 1000 MW nominal hydrogen production facility. An additional hazard assessment of 1000 kg of hydrogen storage is performed. The facility hazards and footprint are assessed to determine the safe distance required for placement near the nuclear power plant (NPP). Second, specific designs for corresponding HESs for the different levels of support required by the HTEFs are analyzed in the PRA model. Third, a hazards analysis of the specified HTEFs leads not only to effects of the quantified risk assessment for the NPP, but also qualitative hazards assessment for the community. Finally, a seismic analysis and a high winds analysis have each been added to the PRA. The results investigate the applicability of the potential licensing approaches which do not require a full United States (U.S.) Nuclear Regulatory Commission (NRC) licensing review. The PRAs are generic and include listed assumptions. The HTEF design built for this project has further eliminated many conservative assumptions from the prior PRAs in this series. The PRA results indicate that the 10 CFR 50.59 licensing approach is justified due to the minimal increase in initiating event frequencies for all design basis accidents, with none exceeding 7.7%. The PRA results for core damage frequency and large early release frequency support the use of NRC Regulation Guide 1.174 as further risk information that supports a change without a full licensing amendment review. The hazard analyses and PRA confirm the need for engineered blast barriers of storage tanks and the common production header leaving the HTEF. The hazards analyses and PRA also confirm with high confidence that using the assumptions of design in this report that the safety case for licensing an HES addition and an HTEF sited with its unprotected high-pressure stage components 187 meters from the NPP’s transmission towers (the most fragile structure, system, and component) is strong.

08 HYDROGEN↗

The Submillimeter Wave Astronomy Satellite: Science objectives and instrument description

The submillimeter wave astronomy satellite (SWAS) mission is dedicated to the investigation of star formation and interstellar chemistry. In order to perform the mission, SWAS will survey dense molecular clouds within the Milky Way Galaxy in either the ground state or a low-lying transition of five astrophysically-significant species: H2O, H2(18)O, O2, C I and (13)CO. The observation of these lines will: test theories that predict that these species are dominant coolants of molecular clouds during early stages of their collapse to form stars and planets, and supply information concerning the abundance of species central to the chemical models of dense interstellar gas. The SWAS will use two independent Schottky barrier diode mixers and a 53 x 68 sq cm, off-axis Cassegrain antenna.

Melnick, G. J.↗

A Radiation-Tolerant, Low-Power Non-Volatile Memory Based on Silicon Nanocrystal Quantum Dots

Nanocrystal nonvolatile floating-gate memories are a good candidate for space applications - initial results suggest they are fast, more reliable and consume less power than conventional floating gate memories. In the nanocrystal based NVM device, charge is not stored on a continuous polysilicon layer (so-called floating gate), but instead on a layer of discrete nanocrystals. Charge injection and storage in dense arrays of silicon nanocrystals in SiO2 is a critical aspect of the performance of potential nanocrystal flash memory structures. The ultimate goal for this class of devices is few- or single-electron storage in a small number of nanocrystal elements. In addition, the nanocrystal layer fabrication technique should be simple, 8-inch wafer compatible and well controlled in program/erase threshold voltage swing was seen during 100,000 program and erase cycles. Additional near-term goals for this project include extensive testing for radiation hardness and the development of artificial layered tunnel barrier heterostructures which have the potential for large speed enhancements for read/write of nanocrystal memory elements, compared with conventional flash devices. Additional information is contained in the original extended abstract.

Bell, L. D.↗

Investigating Fast Scanning Calorimetry and Differential Scanning Calorimetry as Screening Tools for Thermoset Polymer Material Compatibility with Laser-Based Powder Bed Fusion

As additive manufacturing (AM) technology has developed and progressed, a constant topic of research in the area is expanding the library of materials to be used with these techniques. Among AM methods that utilize polymers, laser-based powder bed fusion (PBF-LB) has preferentially used thermoplastic polymers as its starting materials, but the deposition and material joining method employed in PBF-LB may also be compatible with powdered thermoset polymer precursors as feedstocks. To assess the compatibility of candidate thermosetting polymers and PBF-LB, characterization techniques and protocols that link fundamental material behavior to material behavior in the processing environment are needed. Therefore, the objectives of this work are to compare the curing behavior measured with two different calorimetry techniques that can operate in different heating rate regimes, differential scanning calorimetry (DSC) and fast scanning calorimetry (FSC), and to assess the capabilities of these techniques to act as materials screening tools for PBF-LB. A commercial polyester powder coating is used as a model material to evaluate the potential of obtaining complimentary information for material screening through a combination of calorimetry methods, and its non-isothermal curing behavior is measured at heating rates between 5 °C/min and 7500 °C/min. Curing exotherms are observed with both calorimetry techniques, and comparing the enthalpy associated with curing shows that incomplete curing occurs at higher heating rates, with relative conversion values of approximately 30%. The curing data are fit with two isoconversional models, Friedman and Starink, which show a reduced activation energy at higher heating rates as well, signifying a lower barrier to curing at the conditions used in the FSC experiments. Overall, the results of this work indicate that using these two calorimetry techniques as tiered screening tools can provide valuable information about how curing may proceed in PBF-LB and inform materials selection and design activities for additive manufacturing.

36 MATERIALS SCIENCE↗

[High Pressure Gas Tanks]

Four high-pressure gas tanks, the basis of this study, were especially made by a private contractor and tested before being delivered to NASA Kennedy Space Center. In order to insure 100% reliability of each individual tank the staff at KSC decided to again submit the four tanks under more rigorous tests. These tests were conducted during a period from April 10 through May 8 at KSC. This application further validates the predictive safety model for accident prevention and system failure in the testing of four high-pressure gas tanks at Kennedy Space Center, called Continuous Hazard Tracking and Failure Prediction Methodology (CHTFPM). It is apparent from the variety of barriers available for a hazard control that some barriers will be more successful than others in providing protection. In order to complete the Barrier Analysis of the system, a Task Analysis and a Biomechanical Study were performed to establish the relationship between the degree of biomechanical non-conformities and the anomalies found within the system on particular joints of the body. This relationship was possible to obtain by conducting a Regression Analysis to the previously generated data. From the information derived the body segment with the lowest percentage of non-conformities was the neck flexion with 46.7%. Intense analysis of the system was conducted including Preliminary Hazard Analysis (PHA), Failure Mode and Effect Analysis (FMEA), and Barrier Analysis. These analyses resulted in the identification of occurrences of conditions, which may be becoming hazardous in the given system. These conditions, known as dendritics, may become hazards and could result in an accident, system malfunction, or unacceptable risk conditions. A total of 56 possible dendritics were identified. Work sampling was performed to observe the occurrence each dendritic. The out of control points generated from a Weighted c control chart along with a Pareto analysis indicate that the dendritics "Personnel not Wearing Proper Protective and Hose/tubing located in high-traffic area" which account for 59.18% of total dendritic frequency need to be addressed to reduce the chance of a hazard from occurring. However, the occurrences of some dendritics are more important than others. As a result immediate, from a Weighted c perspective, corrective action should be taken to ameliorate the cause of the Class A dendritic "Personnel located under suspended or moving loads" rather than just the most commonly occurring dendritics. In any case the vast majority of data obtained indicates that testing operations possess a relatively high degree of safety.

Quintana, Rolando↗

Salton Sea Geothermal Development: Nontechnical Barriers to Entry – Analysis and Perspectives

Geothermal energy offers an opportunity to generate baseload, renewable energy that can help support the transition to an energy economy with reduced impacts on climate change and replace older, more expensive, nonrenewable, and more resource-impacting energy-generation facilities. The United States has the largest known geothermal resource in the world, with over 31 GW of conventional geothermal potential. However, due to market conditions, an inability to properly quantify both electrical grid benefits and resource stability, and the difficulty of exploring and developing the geothermal resource, few new geothermal projects have come online over the past three decades. The Salton Sea, in Imperial County, California, provides a prime location and opportunity to develop new geothermal resources. The Salton Sea contains a robust, well-mapped, geothermal resource, with opportunities for concurrent development of lithium and other mineral resources. This report describes the history of geothermal development at the Salton Sea and compares geothermal to other renewable energy sources in the area. The report then uses a techno-economic analysis (TEA) model to analyze the relative benefits and costs of various challenges and opportunities and provides recommendations for streamlining geothermal development at the Salton Sea and elsewhere. The challenges and opportunities analyzed in the TEA model were informed by stakeholder interviews and literature reviews. Based upon the identified challenges and opportunities and the results of the TEA model, primary findings are that certain nontechnical barriers such as permitting costs play only a minor role in determining the viability of development of the geothermal resource at the Salton Sea. Other barriers such as permitting timelines, government/agency coordination, and the potential co-location of lithium extraction with a geothermal plant may result in much larger impacts on project viability.

15 GEOTHERMAL ENERGY↗

Elastic scattering in the 12 N + 197 Au system at 𝐸 lab = 70 MeV

Halo structure is an interesting exotic configuration developed in some light weakly bound nuclei, where a valence particle orbits a nuclear core. Signatures of halo structure can be observed in the angular distributions of the elastic scattering induced by these nuclei at energies around the Coulomb barrier. There are some well-studied reactions with neutron-rich halo nuclei, such as 6 He and 11 Li . However, the information is scarce on the proton-rich side. Recent works confirm the halo structure in the 8B nuclei but still lack more experimental studies for other proton-halo candidates, such as 12 N and 17 F. In this work, we report experimental data for the elastic scattering of 12 N on 197 Au target at 𝐸 lab = 70 MeV. The 12 N is a proton-rich nucleus with proton separation energy 𝑆 𝑝 = 600 keV, which is higher than the 8 B (𝑆 𝑝 = 137 keV) and almost the same as the 17 F (𝑆 𝑝 = 601 keV). Data were obtained at the Cyclotron Institute of Texas A&M University where the 12 N radioactive beam was produced by the momentum achromatic recoil spectrometer. The calculation of the optical model was used to fit the measured angular distribution for the elastic scattering and to obtain the reaction cross section 𝜎 𝑅 . We also performed continuum discretized coupled-channel calculations to compare with the experimental data. The angular distribution of the elastic cross sections exhibits a suppression of the Fresnel peak. From the fitting of the optical model, we obtain the total reaction cross section, 𝜎 𝑅 = 1269 ± 41 mb. The agreement between the CDCC calculation and the experimental elastic scattering data is limited and the breakdown does not exhaust the measured 𝜎 𝑅 . The resulting reduced reaction cross section 𝜎 Red for 12 N + 197 Au is large and comparable to the one obtained for the 8 B + 208 Pb system. This suggests a strong decoupling of the valence proton from the core because of the low binding energy and a dynamic polarization effect. Here, more research is required to estimate the contribution of core excitation.

Elastic scattering reactions↗

The Neuroendocrinology of Thirst and Salt Appetite: Visceral Sensory Signals and Mechanisms of Central Integration

This review examines recent advances in the study of the behavioral responses to deficits of body water and body sodium that in humans are accompanied by the sensations of thirst and salt appetite. Thirst and salt appetite are satisfied by ingesting water and salty substances. These behavioral responses to losses of body fluids, together with reflex endocrine and neural responses, are critical for reestablishing homeostasis. Like their endocrine and neural counterparts, these behaviors are under the control of both excitatory and inhibitory influences arising from changes in osmolality, endocrine factors such as angiotensin and aldosterone, and neural signals from low and high pressure baroreceptors. The excitatory and inhibitory influences reaching the brain require the integrative capacity of a neural network which includes the structures of the lamina terminalis, the amygdala, the perifornical area, and the paraventricular nucleus in the forebrain, and the lateral parabrachial nucleus (LPBN), the nucleus tractus solitarius (NTS), and the area postrema in the hindbrain. These regions are discussed in terms of their roles in receiving afferent sensory input and in processing information related to hydromineral balance. Osmoreceptors controlling thirst are located in systemic Viscera and in central structures that lack the blood-brain barrier. Angiotensin and aldosterone act on and through structures of the lamina terminalis and the amygdala to stimulate thirst and sodium appetite under conditions of hypovolemia. The NTS and LPBN receive neural signals from baroreceptors and are responsible for inhibiting the ingestion of fluids under conditions of increased volume and pressure and for stimulating thirst under conditions of bypovolemia and hypotension. The interplay of multiple facilitory influences within the brain may take the form of interactions between descending angiotensinergic systems originating in the forebrain and ascending adrenergic systems emanating from the hindbrain. Oxytocin and serotonin are additional candidate neuro- chemicals with postulated inhibitory central actions and with essential roles in the overall integration of sensory input within the neural network devoted to maintaining hydromineral balance.

Johnson, Alan Kim↗

International Space Power System Interoperability Standards (ISPSIS)

This International Space Power System Interoperability Standards(ISPSIS) is the result of collaborations within the International Space Station (ISS) and Gateway memberships to establish interoperable interfaces, terminology, and techniques, to facilitate collaborative endeavors of space exploration in cislunar and deep space environments. These standards are available for international and commercial partnerships. Standards that are established and internationally recognized have been selected where possible to enable a variety of providers. Increasing hardware commonality among providers while decreasing unique configurations has the potential to reduce the traditional barriers in space exploration: overall mass and volume required to execute a mission. Standardizing interfaces reduces the scope of the development effort. The information within this document represents a set of parameters, which if accommodated in the system architecture support greater efficiencies, promote cost savings, and increase the probability of mission success. These standards are not intended to specify system details needed for implementation nor do they dictate design features behind the interface; specific requirements will be defined in unique documents.

David James Sadey↗

Online Calculator to Evaluate the Impact of Airtightness on Residential Building Energy Consumption and Moisture Transfer

Energy consumption in residential buildings is primarily driven by space conditioning applications. Space heating and cooling, on average, consume approximately 50% of the energy in the residential buildings in the U.S. The primary energy use due to infiltration is more than 2.8 Quads, which is 29% of primary energy consumption attributable to fenestration and building envelope components in residential buildings in US in 2010. There are advanced air barrier technologies and construction practices to reduce air leakage in buildings, which are currently available in the market. However, the lack of adequate information on their impact on energy consumption and the durability of buildings has caused the slow adoption of these technologies and methods. In the past, the authors developed an online calculator that estimates the potential energy and cost savings in major U.S., Canadian and Chinese cities from improvement in airtightness in commercial buildings. In 2018–2019, the calculator was expanded to add moisture transfer calculations, given that air leakage through the building envelope can have a significant impact on moisture transfer. The calculator is again being expanded by adding residential and additional commercial building data. In this paper, we present the impact of airtightness in residential buildings on energy consumption and moisture transfer. The study includes the analysis of airtightness in 52 major cities in the U.S. and five cities in Canada on a residential building that includes a crawlspace and has a gas furnace.

Kunwar, Niraj↗

CARETS: A prototype regional environmental information system. Volume 9: Shore zone land use and land cover; Central Atlantic Regional Ecological Test Site

Anderson's 1972 United States Geological Survey classification in modified form was applied to the barrier-island coastline within the CARETS region. High-altitude, color-infrared photography of December, 1972, and January, 1973, served as the primary data base in this study. The CARETS shore zone studied was divided into six distinct geographical regions; area percentages for each class in the modified Anderson classification are presented. Similarities and differences between regions are discussed within the framework of man's modification of these landscapes. The results of this study are presented as a series of 19 maps of land-use categories. Recommendations are made for a remote-sensing system for monitoring the CARETS shore zone within the context of the dynamics of the landscapes studied.

Coastal ecosystems↗

Quantifying Energetic and Entropic Pathways in Molecular Systems

When examining dynamics occurring at nonzero temperatures, both energy and entropy must be taken into account to describe activated barrier crossing events. Furthermore, good reaction coordinates need to be constructed to describe different metastable states and the transition mechanisms between them. Here we use a physics-based machine learning method called state predictive information bottleneck (SPIB) to find nonlinear reaction coordinates for three systems of varying complexity. SPIB is able to correctly predict an entropic bottleneck for an analytical flat-energy double-well system and identify the entropy- and energy-dominated pathways for an analytical four-well system. Lastly, for a simulation of benzoic acid permeation through a lipid bilayer, SPIB is able to discover the entropic and energetic barriers to the permeation process. Given these results, we thus establish that SPIB is a reasonable and robust method for finding the important entropy, energy, and enthalpy barriers in physical systems, which can then be used to enhance the understanding and sampling of different activated mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗