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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 613 records · Page 34

Topological invariants of a filling-enforced quantum band insulator

Traditional ionic and covalent compound insulators arise from a commensuration between electron count and system volume. On the other hand, conventional topological insulators, outside of quantum Hall effect systems, do not typically display such a commensuration. Instead, they can undergo a phase transition to a trivial insulator that preserves the electron filling. Nevertheless, in some crystalline insulators, termed filling-enforced quantum band insulators (feQBIs), electron filling can dictate nontrivial topology in the insulating ground state. Currently, little is known about the relation between feQBIs and conventional topological invariants. In this work, we study such relations for a particularly interesting example of a half-filling feQBI that is realized in space group 106 with spinless electrons. In this work, we prove that any four-band feQBI in space group 106 with filling 2 must have a nontrivial topological invariant, namely, the $\mathbb{Z}$ 2 glide invariant, and thus must have a quantized magnetoelectric polarizability θ = π. We thus have found a three-dimensional example where electron filling and band topology are tied. Such a locking raises intriguing questions about the generality of the band-inversion paradigm in describing the transition between trivial and topological phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

High-brightness picosecond ion beam source based on BNL Terawatt CO 2 laser: Proof-of-principle experiments

Under the continuing DOE support, we have: o assembled the basic experiment setup and then continued expanding it to include diverse diagnostics and to accommodate gas jet targets in addition to metal foils; o conducted an extensive study of our novel laser, significantly enhanced laser beam diagnostics, and improved relevant laser parameters; o turned our experiments into a truly international endeavor with active collaboration of close to 20 researchers in US, UK, and Germany; o conducted the first ever experiments with proton and ion acceleration by lasers interacting with overcritical plasma of gas jets; o for the first time directly observed radiation pressure acceleration of protons, including quasi-monoenergetic spectra promising for future applications; o for the first time directly observed quasi-stable, bubble-like plasma structures that likely evolved from relativistic laser-plasma solitons (post-solitons). Thus, we have confirmed a strong potential of a picosecond TW CO2 laser as a research tool in laser-plasma science and as a promising vehicle for future applications of laser ion acceleration. This has led to apparent increase of the interest in mid-IR laser ion acceleration. In particular, another major research group began extensive proton acceleration experiments with their own CO2 laser at UCLA. As a result, the mechanisms responsible for laser proton acceleration in gas jets have become somewhat clearer. It is also important to note that modest DOE funding played the role of a seed support ensuring the formation of a multinational research team, whose members contributed its time and equipment with value well in excess of that seed amount.

43 PARTICLE ACCELERATORS↗

Overview of the Coupled Model Intercomparison Project Phase 6 (CMIP6) experimental design and organization

By coordinating the design and distribution of global climate model simulations of the past, current, and future climate, the Coupled Model Intercomparison Project (CMIP) has become one of the foundational elements of climate science. However, the need to address an ever-expanding range of scientific questions arising from more and more research communities has made it necessary to revise the organization of CMIP. After a long and wide community consultation, a new and more federated structure has been put in place. It consists of three major elements: (1) a handful of common experiments, the DECK (Diagnostic, Evaluation and Characterization of Klima) and CMIP historical simulations (1850–near present) that will maintain continuity and help document basic characteristics of models across different phases of CMIP; (2) common standards, coordination, infrastructure, and documentation that will facilitate the distribution of model outputs and the characterization of the model ensemble; and (3) an ensemble of CMIP-Endorsed Model Intercomparison Projects (MIPs) that will be specific to a particular phase of CMIP (now CMIP6) and that will build on the DECK and CMIP historical simulations to address a large range of specific questions and fill the scientific gaps of the previous CMIP phases. The DECK and CMIP historical simulations, together with the use of CMIP data standards, will be the entry cards for models participating in CMIP. Participation in CMIP6-Endorsed MIPs by individual modelling groups will be at their own discretion and will depend on their scientific interests and priorities. With the Grand Science Challenges of the World Climate Research Programme (WCRP) as its scientific backdrop, CMIP6 will address three broad questions: – How does the Earth system respond to forcing? – What are the origins and consequences of systematic model biases? – How can we assess future climate changes given internal climate variability, predictability, and uncertainties in scenarios? This CMIP6 overview paper presents the background and rationale for the new structure of CMIP, provides a detailed description of the DECK and CMIP6 historical simulations, and includes a brief introduction to the 21 CMIP6-Endorsed MIPs.

54 ENVIRONMENTAL SCIENCES↗

Collected software engineering papers, volume 9

This document is a collection of selected technical papers produced by participants in the Software Engineering Laboratory (SEL) from November 1990 through October 1991. The purpose of the document is to make available, in one reference, some results of SEL research that originally appeared in a number of different forums. This is the ninth such volume of technical papers produced by the SEL. Although these papers cover several topics related to software engineering, they do not encompass the entire scope of SEL activities and interests. For the convenience of this presentation, the eight papers contained here are grouped into three major categories: (1) software models studies; (2) software measurement studies; and (3) Ada technology studies. The first category presents studies on reuse models, including a software reuse model applied to maintenance and a model for an organization to support software reuse. The second category includes experimental research methods and software measurement techniques. The third category presents object-oriented approaches using Ada and object-oriented features proposed for Ada. The SEL is actively working to understand and improve the software development process at GSFC.

Source record↗

Earth System Science at NASA: Teleconnections Between Sea Surface Temperature and Epidemics in Africa

The research carried out in the Earth Sciences in NASA and at NASA's Goddard Space Flight Center will be the focus of the presentations. In addition, one research project that links sea surface temperature to epidemics in Africa will be highlighted. At GSFC research interests span the full breath of disciplines in Earth Science. Branches and research groups focus on areas as diverse as planetary geomagnetics and atmospheric chemistry. These organizations focus on atmospheric sciences (atmospheric chemistry, climate and radiation, regional processes, atmospheric modeling), hydrological sciences (snow, ice, oceans, and seasonal-to-interannual prediction), terrestrial physics (geology, terrestrial biology, land-atmosphere interactions, geophysics), climate modeling (global warming, greenhouse gases, climate change), on sensor development especially using lidar and microwave technologies, and on information technologies, that enable support of scientific and technical research.

Meeson, Blanche W.↗

Satellite-Assisted Particulate Matter (SAPM) for the Models, In situ, and Remote Sensing of Aerosols (MIRA) Working Group

Models, In situ, and Remote sensing of Aerosols (MIRA) is an international working group that provides a forum for collaborations amongst these three atmospheric aerosol communities. MIRA consists of a collection of interdisciplinary and independently funded Topic/Project groups with clear goals and generally characterized by requests for additional scientific data. The Satellite-Assisted Particulate Matter (SAPM) Topic group focuses on the study of fine particulate matter (PM2.5), as it is a major contributor to air pollution and negatively impacts human health. Our group aims to provide intercomparisons of various methods and techniques for estimating surface PM2.5 assisted by satellite remote sensors (passive and active), global aerosol models, and in situ aerosol measurements. The overall motivation of our work is to enhance PM2.5 coverage beyond in situ ground stations, which can be limited. In this presentation, we provide an overview of various PM2.5 estimation approaches by current SAPM team members, as each approach has its own strengths and limitations. One approach uses near-surface aerosol extinction retrievals from the spaceborne Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) and an assumed value of mass extinction efficiency to derive PM2.5 concentrations (Toth et al 2019). A study using this method found a promising agreement (R=0.60; slope=0.89) with U.S. Environmental Protection Agency (EPA) in situ PM2.5 measurements over the contiguous United States (CONUS) for a 12-year (2007-2018) period (Toth et al 2022). In a different approach combining spaceborne lidar and a model, the Cloud Aerosol Transport System (CATS) lidar and Goddard Earth Observing System (GEOS) model are blended in an ensemble variational assimilation scheme to retrieve aerosol extinction and convert speciated mass concentrations to total PM2.5. A recent study (Matus et al in prep.) found agreement within 2 μg/m3 over the CONUS on the 2016 annual mean when compared to EPA ground-based measurements. Another study explored trends in city aerosol optical depth (AOD) from a spaceborne passive remote sensor, Moderate Resolution Imaging Spectroradiometer (MODIS), and found that these trends agree well with trends in city surface PM2.5, which provides confidence in the use of city AOD for city PM2.5 trend studies (Vohra et al 2021). In a follow-on study, steep and significant trends (~2.5 to 7.8% a-1) in AOD are found for several South Asian cities (e.g., Bangalore and Hyderabad), suggesting rapid growth in PM2.5 (Vohra et al 2022). Also in this presentation, we report results on our current collective SAPM study of India, a country that exhibits high levels of PM2.5 pollution. We show the temporal (i.e., seasonal) and spatial variability of PM2.5 over India using the CALIOP and CATS+model approaches, comparisons between the estimated PM2.5 from the retrieval schemes, and validation with in situ PM2.5 ground-based observations from the Central Pollution Control Board in India. This region provides us with an excellent case study to test our PM2.5 retrievals in heavily polluted scenes and over a complex and varying topography. The SAPM Topic group actively seeks international participants/collaborators in our group, including those working with in situ aerosol measurements (e.g., ACTRIS). We are interested in aerosol datasets in order to either improve our PM2.5 estimates from various approaches (e.g., using in situ mass scattering/absorption coefficient and aerosol hygroscopic properties for various aerosol species) and/or validate the PM2.5 estimates (e.g., using in situ ground-based PM2.5 concentrations).

Travis D Toth↗

Children's Oncology Group (COG) Statistics and Data Center - Support for Childhood Cancer Research Projects Conducted through the COG

Project Description: These monies will support statistical staff within the Children's Oncology Group's Statistics and Data Center. A portion of these funds will allow the hiring of a full time Master's level statistician within the Group Operations Center in Arcadia, CA to assist current PhD level statisticians with the analysis of completed and ongoing pediatric clinical trials conducted through the COG. Approximately 50% of this individual's effort will be shared by the PhD statisticians located within the COG Group Operations Center with percent effort assigned by the Associate Group Statistician. The remaining 50% will be used to support projects of general interest to the Statistics and Data Center including the development of tools to facilitate Clinical Data Upload System (CDUS) reporting and the production of study public and Data Safety Monitoring Committee reports. The remaining balance of monies will facilitate the hiring of one full time PhD level statistician located at the SDC office in Gainesville, FL. This individual will be focused on the most common pediatric cancer, Acute Lymphoblastic Leukemia (ALL).

99 GENERAL AND MISCELLANEOUS↗

Coordination of thermostatically controlled loads with unknown parameters

Apparatus and methods are disclosed for coordination of a population of Thermostatically Controlled Loads (TCLs) with unknown parameters to achieve group objectives including bidding and market clearing strategies designed to motivate self-interested users to realize efficient energy allocation subject to a peak power constraint. In one examples of the disclosed technology, a method of operating a load includes estimating a set of values for unmeasured parameters of the load's thermal environment based on output measurements of the thermal environment, determining an energy response based on the estimated set of values for the unmeasured parameters, and transmitting a bid for power for a finite time period based on the determined energy response to the coordinator. A clearing price is received from the coordinator responsive to the transmitted bid and power is sent to the load responsive to the received clearing price.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Idaho National Laboratory Energy Cybersecurity Programs Update

This brief presentation provides a status update on three Idaho National Laboratory energy cybersecurity programs of particular interest to NERC Reliability and Security Technical Committee annual in-person Security Groups summit. Public information on the following three programs is included: Cybersecurity for Operational Technology Environments (CyOTE™) program Cyber-Informed Engineering (CIE) Cyber Testing for Resilient Industrial Control Systems (CyTRICS) program, and associated high-level information on the Energy Software Bill of Materials POC, Executive Order 14017, and the Energy Cyber Sense Act

24 POWER TRANSMISSION AND DISTRIBUTION↗

Hydrophobe Containing Polypeptoids Complex with Lipids and Induce Fusogenesis of Lipid Vesicles

The hydrophobic effect of alkyl group insertion into phospholipid bilayers is exploited in modifying and modulating vesicle structure. We show that amphiphilic polypeptoids (peptide mimics) with n-decyl side chains, which we term as hydrophobe-containing polypeptoids (HCPs), can insert the alkyl hydrophobes into the membrane bilayer of phospholipid-based vesicles. Such insertion leads to disruption of the liposomes and the formation of HCP–lipid complexes that are colloidally stable in aqueous solution. Interestingly, when these complexes are added to fresh liposomes, remnant uncomplexed hydrophobes (the n-decyl groups) bridge liposomes and fuse them. The fusion leads to the engulfing of liposomes and the formation of multilayered vesicles. The morphology of the liposome system can be changed from stopping fusion and forming clustered vesicles to the continued formation of multilayered liposomes simply by controlling the amount of the HCP–lipid complex added. The entire procedure occurs in aqueous systems without the addition of any other solvents. There are several implications to these observations including the biological relevance of mimicking fusogenic proteins such as the SNARE proteins and the development of new drug delivery technologies to impact delivery to cell organelles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Polarized metal–metal multiple bonding and reactivity of phosphinoamide-bridged heterobimetallic group IV/cobalt compounds

Heterobimetallic complexes are studied for their ability to mimic biological systems as well as active sites in heterogeneous catalysts. While specific interest in early/late heterobimetallic systems has fluctuated, they serve as important models to fundamentally understand metal–metal bonding. Specifically, the polarized metal–metal multiple bonds formed in highly reduced early/late heterobimetallic complexes exemplify how each metal modulates the electronic environment and reactivity of the complex as a whole. In this Perspective, we chronicle the development of phosphinoamide-supported group IV/cobalt heterobimetallic complexes. This combination of metals allows access to a low valent Co −I center, which performs a rich variety of bond activation reactions when coupled with the pendent Lewis acidic metal center. Conversely, the low valent late transition metal is also observed to act as an electron reservoir, allowing for redox processes to occur at the d 0 group IV metal site. Most of the bond activation reactions carried out by phosphinoamide-bridged M/Co −I (M = Ti, Zr, Hf) complexes are facilitated by cleavage of metal–metal multiple bonds, which serve as readily accessible electron reservoirs. Comparative studies in which both the number of buttressing ligands as well as the identity of the early metal were varied to give a library of heterobimetallic complexes are summarized, providing a thorough understanding of the reactivity of M/Co −I heterobimetallic systems

Hunter, Nathanael H.↗

Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes

The design of materials with enhanced luminescence properties is a fast-developing field due to the potential applicability of these materials as light-emitting diodes or for bioimaging. A transparent way to enhance the emission properties of interesting molecular candidates is blocking competing and unproductive non-radiative relaxation pathways by the restriction of intramolecular motions. Rationalized functionalization is an important possibility to achieve such restrictions. Using time-dependent density functional theory (TD-DFT) based on the ωB97XD functional and the semiempirical tight-binding method including long-range corrections (TD-LC-DFTB), this work investigates the effect of functionalization of the paradigmatic tetraphenylethylene (TPE) on achieving restricted access to conical intersections (RACI). Photodynamical surface hopping simulations have been performed on a larger set of compounds including TPE and ten functionalized TPE compounds. Functionalization has been achieved by means of electron-withdrawing groups, bulky groups which block the relaxation channels via steric hindrance and groups capable of forming strong hydrogen bonds, which restrict the motion via the formation of hydrogen bond channels. Most of the investigated functionalized TPE candidates show ultrafast deactivation to the ground state due to their still existing structural flexibility, but two examples, one containing –CN and –CF 3 groups and a second characterized by a network of hydrogen bonds, have been identified as interesting candidates for creating efficient luminescence properties in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Workshop on advanced technologies for planetary instruments

NASA's robotic solar system exploration program requires a new generation of science instruments. Design concepts are now judged against stringent mass, power, and size constraints--yet future instruments must be highly capable, reliable, and, in some applications, they must operate for many years. The most important single constraint, however, is cost: new instruments must be developed in a tightly controlled design-to-cost environment. Technical innovation is the key to success and will enable the sophisticated measurements needed for future scientific exploration. As a fundamental benefit, the incorporation of breakthrough technologies in planetary flight hardware will contribute to U.S. industrial competitiveness and will strengthen the U.S. technology base. The Workshop on Advanced Technologies for Planetary Instruments was conceived to address these challenges, to provide an open forum in which the NASA and DoD space communities could become better acquainted at the working level, and to assess future collaborative efforts. Over 300 space scientists and engineers participated in the two-and-a-half-day meeting held April 28-30, 1993, in Fairfax, Virginia. It was jointly sponsored by NASA's Solar System Exploration Division (SSED), within the Office of Space Science (OSS); NASA's Office of Advanced Concepts and Technology (OACT); DoD's Strategic Defense Initiative Organization (SDIO), now called the Ballistic Missile Defense Organization (BMDO); and the Lunar and Planetary Institute (LPI). The meeting included invited oral and contributed poster presentations, working group sessions in four sub-disciplines, and a wrap-up panel discussion. On the first day, the planetary science community described instrumentation needed for missions that may go into development during the next 5 to 10 years. Most of the second day was set aside for the DoD community to inform their counterparts in planetary science about their interests and capabilities, and to describe the BMDO technology base, flight programs, and future directions. The working group sessions and the panel discussion synthesized technical and programmatic issues from all the presentations, with a specific goal of assessing the applicability of BMDO technologies to science instrumentation for planetary exploration.

Appleby, J.↗

Evaluation of the influence of sulfur-based functional groups on the embedding of silver nanoparticles into the pores of MCM-41

The incorporation of noble metals in the pores of mesoporous silicas might produce materials with interesting catalytic and sensing capabilities, but the proper control of pore filling and the avoidance of nanoparticles migration to outside the pores are processes not yet completely understood. In this work, we evaluated the role of –SH and –SO{sub 3}H groups post-grafted into MCM-41 on the production of silver nanoparticles by using 1-butanol as reducing agent. Thiol groups were the most efficient on promoting the formation of nanoparticles within the pores. Conversely, sulfonic groups establish electrostatic interactions with silver cations that preclude the formation of nanoparticle in yields comparable to thiol groups. MCM-41 without functional groups did not have good affinity to silver and the nanoparticles are produced outside the pores. This study showed the importance on selecting an adequate surface functional group in order to obtain silver nanoparticles filling the pores of MCM-41. - Graphical abstract: Silver nanoparticles formation inside the pores of sulfur-groups functionalized mesoporous silica. - Highlights: • Silver nanoparticles formation inside the pores of mesoporous silica. • n-butanol as reducing agent of impregnated silver cations. • Tuning the silica surface properties by grafting sulfur-based functional groups. • Influence on the loading and distribution of the nanoparticles through the pores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

International Governmental Collaboration on Best Practice in Aging Infrastructure Management - 18027

Legacy nuclear sites in the US, UK and Canada are all facing a similar challenge of completing their operational and cleanup missions in parallel in a safe, efficient and cost-effective manner. Compounding the challenge is the fact that many important facilities are old with a significant level of deferred maintenance/capital needs, resulting in the need for a strategic approach to infrastructure management to ensure that maintenance and capital funding is directed at the highest priority items and that neither operations nor ongoing Decontamination and Decommissioning (D and D) activities are compromised. To help address this challenge, a Technical Information Exchange meeting was held in Ottawa, Canada in early June 2017 which brought together responsible parties from; - Government agencies including the UK Nuclear Decommissioning Authority (NDA), US Department of Energy Environmental Management (DOE EM), US National Nuclear Security Administration (NNSA), Atomic Energy of Canada Ltd (AECL) and Canadian Department of Defense - Implementers and other Government entities including Savannah River National Laboratory, Idaho National Laboratory and Canadian Nuclear Laboratories (CNL) - Associations including representation on behalf of the Institute of Asset Management and; - Contractors including Mission Support Alliance, Mott McDonald, and Longenecker and Associates The objective of this meeting was to share information about respective 'best practices' and to begin to develop common approaches to the prioritization and management of aging infrastructure investment across the organizations. The exchange focused on identifying common critical issues which were discussed through a series of presentations and small group discussions. The outcome from the meeting was an improved understanding by all participants of the latest approaches being applied to Infrastructure Asset Management and the formation of four International Working Groups which now meet on a regular (4-6 week) basis to share lessons learned and to develop international best practice in their area of interest. This paper details; - the issues and challenges that were identified during the meeting - how these were assimilated and distilled into discrete areas to enable formation of specific Working Groups - progress made by the Working Groups to date. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Wannier–Koopmans method calculations for transition metal oxide band gaps

The widely used density functional theory (DFT) has a major drawback of underestimating the band gaps of materials. Wannier–Koopmans method (WKM) was recently developed for band gap calculations with accuracy on a par with more complicated methods. WKM has been tested for main group covalent semiconductors, alkali halides, 2D materials, and organic crystals. Here we apply the WKM to another interesting type of material system: the transition metal (TM) oxides. TM oxides can be classified as either with d 0 or d 10 closed shell occupancy or partially occupied open shell configuration, and the latter is known to be strongly correlated Mott insulators. We found that, while WKM provides adequate band gaps for the d0 and d10 TM oxides, it fails to provide correct band gaps for the group with partially occupied d states. This issue is also found in other mean-field approaches like the GW calculations. We believe that the problem comes from a strong interaction between the occupied and unoccupied d-state Wannier functions in a partially occupied d-state system. We also found that, for pseudopotential calculations including deep core levels, it is necessary to remove the electron densities of these deep core levels in the Hartree and exchange–correlation energy functional when calculating the WKM correction parameters for the d-state Wannier functions.

36 MATERIALS SCIENCE↗

Negative linear compressibility in Se at ultra-high pressure above 120 GPa

A series of in situ synchrotron X-ray diffraction (XRD) measurements were carried out, combined with first-principles calculations, to study structural phase transitions of selenium at high pressures and room temperature. Several phase transitions were observed, among which an isostructural phase transition was found at around 120 GPa for the first time. Evolved from the rhombohedral (space group R$\bar{3}$m) structure (Se-V), the new phase (Se-V') exhibited an interesting increase of lattice parameter a at pressures from 120 to 148 GPa, known as negative linear compressibility (NLC). The discovery of NLC behavior observed in this work is mainly attributed to the accuracy and fine steps controlled by the membrane system for in situ XRD data collected with an exposure time of 0.5 s. After 140 GPa, a body-centered cubic (b.c.c.) structure Se-VI (space group Im$\bar{3}$m) was formed, which remains stable up to 210 GPa, the highest pressure achieved in this study. The bulk moduli of phases Se-V, Se-V' and Se-VI were estimated to be 83 ± 2, 321 ± 2 and 266 ± 7 GPa, respectively, according to the P–V curve fit by the third-order Birch–Murnaghan equation of state. The Se-V' phase shows a bulk modulus almost 4 times larger than that of the Se-V phase, which is mainly due to the effect of its NLC. NLC in a higher pressure range is always more significant in terms of fundamental mechanism and new materials discovery, yet it has barely been reported at pressures above 100 GPa. This will hopefully inspire future studies on potential NLC behaviors in other materials at ultra-high pressure.

36 MATERIALS SCIENCE↗

Simulation of CEFR neutronic start-up tests with FENNECS

This paper presents simulation results of selected Neutronic Start-up Tests of the China Experimental Fast Reactor (CEFR) obtained by the neutronics code FENNECS that have been performed within the frame of the IAEA Coordinated Research Program I31032. The Finite Element Neutronics code FENNECS is developed at GRS and solves the few-group steady-state and transient diffusion equation using a Galerkin-based finite element approach. Its main purpose is the safety assessment of Small Modular Reactors and Micro Reactors with complex geometry (e.g., rotating control drums) which gain increased interest internationally. Serpent has been applied to create reference models of the CEFR and cross-section libraries in 10 energy groups for FENNECS. Using these libraries, the following experiments have been simulated with FENNECS: net criticality, control rod integral and differential worth, void reactivity effect, subassembly exchange reactivity effects and reaction rate distribution. The obtained satisfactory agreements with the measurements represent a valuable contribution to the validation of FENNECS. (author)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗