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At least 145 records · Page 8

Evaluating the gradients of localized diabatic state energies and couplings at minimum cost

We calculate the gradients of Boys diabatic state energies and couplings when the electronic vector space is generated by configuration interaction singles. Our approach follows the Lagrangian approach of Paz and Glover (rather than direct differentiation of the adiabatic-to-diabatic approaches that have been published previously). The result is that we achieve a dramatic increase in savings over previous approaches, and the present approach should be immediately useful to scientists focused on electronic relaxation, especially chemists studying electron transfer who wish to go beyond the Condon approximation. Here, a future extension to time-dependent density functional theory in the Tamm–Dancoff approximation is clear.

Chemical physics↗

CrysFieldExplorer : rapid optimization of the crystal field Hamiltonian

A new approach to the fast optimization of crystal electric field (CEF) parameters to fit experimental data is presented. This approach is implemented in a lightweight Python-based program, CrysFieldExplorer. The main novelty of the method is the development of a unique loss function, referred to as the spectrum characteristic loss (L Spectrum ), which is based on the characteristic polynomial of the Hamiltonian matrix. Particle swarm optimization and a covariance matrix adaptation evolution strategy are used to find the minimum of the total loss function. It is demonstrated that CrysFieldExplorer can perform direct fitting of CEF parameters to any experimental data such as a neutron spectrum, susceptibility or magnetization measurements etc. CrysFieldExplorer can handle a large number of non-zero CEF parameters and reveal multiple local and global minimum solutions. Crystal field theory, the loss function, and the implementation and limitations of the program are discussed within the context of two examples.

42 ENGINEERING↗

Local summer insolation and greenhouse gas forcing drove warming and glacier retreat in New Zealand during the Holocene

Geological climate archives from the Holocene Epoch provide baseline information concerning natural climate variability. Temperate mountain glacier extent is sensitive to summer air temperature, thus geological records of past glacier length changes are a useful proxy for this climatic variable. Here we present a new cosmogenic 10 Be chronology of glacier length changes at Dart Glacier in the Southern Alps, New Zealand. Prominent moraines deposited 321 ± 44 yr ago (n = 11) and 7.8 ± 0.3 ka (n = 5) show glaciers during the Little Ice Age were less extensive than during the early Holocene. This pattern of net Holocene glacier retreat is consistent with emerging data from other catchments in New Zealand and across the southern mid-latitudes. Using the physical framework of a transient global climate model simulation, we suggest that cool summers in the early Holocene were promoted by the local summer insolation minimum, together with low atmospheric greenhouse gas concentrations, causing an early Holocene austral glacial maximum. An insolation-driven reduction in seasonality at southern mid-latitudes may reconcile differences between early Holocene temperature reconstructions where climate proxies have different seasonal sensitivities. Furthermore, we suggest that rising greenhouse gas concentrations after 7 ka caused regional-scale glacier retreat and appear to be the dominant driver of multi-millennial summer temperature trends in the southern mid-latitudes during the present interglacial.

58 GEOSCIENCES↗

ORNL_AISD_NiPt

This dataset describes the nickel-platinum (NiPt) solid solution binary alloy, where the two constituent elements nickel (Ni) and platinum (Pt) are randomly placed on the face centered cubic (FCC) crystal structure, with the lattice constant of 3.840 angstroms. The dataset comprises data for three different sizes of the crystal structure: 256 atoms, 864 atoms, and 2,048 atoms, each of which contains 1900 configurations. For each size of the crystal structure, the data set was generated for concentrations ranging from 0at% of Pt to 100at% of Pt in the NiPt binary system, with increasing the concentration of Pt in the system every 5at%. For each one of the chemical compositions, 100 random configurations were generated, each with a different random seed. Each of the output files contains the mass, type, atomic coordinates, energy per atom, and forces in x, y, and z directions respectively. For each atomic configuration, the output was collected every 150 steps during the minimization stage and every 1000 steps during the replica exchange stage. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [1], which is a molecular dynamics code, was used to generate data for NiPt alloy. The simulation used the interatomic potential for NiPt binary system MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001 [3] from the OpenKIM library (Open Knowledgebase of Interatomic Models) [2]. This potential was developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM). The simulation process begins with the generation of the random NiPt structure and follows with the short minimization and replica exchange simulation. The minimization procedure adjusts atomic coordinates and performs energy minimization, which typically leads to a local potential energy minimum. The method used for the minimization was the conjugate gradient algorithm. A short replica exchange (parallel tempering) simulation involves four replicas (ensembles) of a system and follows the minimization stage. Multiple snapshots of the configuration were collected during the minimization and replica exchange stages. NiPt alloy is interesting due to its magnetic and charge transfer properties [4]. The data is provided in three compressed zipped folders: atoms256.zip, atoms864.zip, atoms2048.zip Each zipped folder contains the data that describes crystals of size 256 atoms, 864 atoms, and 2,048 atoms respectively. Each one of the three zipped folders contains the data structured in the following way: -Ni_ground_state.cfg --> atomic configuration for the pure nickel -Pt_ground_state.cfg --> atomic configuration for the pure platinum -Pt#_filtered --> folders containing atomic configurations for #at% concentration of platinum. The folder contains 100 atomic configurations, each saved in a subfolder. Each subfolder named config* is associated with a specific atomic configuration. Each of these subfolders contains files with .cfg format, corresponding to outputs for each atomic configuration The total number of atomic configurations contained in atoms256.zip is 65,046. The total number of atomic configurations contained in atoms864.zip is 63,936. The total number of atomic configurations contained in atoms2048.zip is 61,997. The total number of atomic configurations spanned by the entire dataset is 190,979. References [1] https://www.lammps.org/ [2] https://openkim.org/ [3] https://openkim.org/id/MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001 [4] El-Gendy, Ahmed A. and Hampel, Silke and Büccchner, Bernd and Klingeler, Rüdiger, Tuneable magnetic properties of carbon-shielded NiPt-nanoalloys, RSC Adv., volume 6, issue 57, pages 52427-52433, 2016, The Royal Society of Chemistry, doi:10.1039/C6RA05910D

36 MATERIALS SCIENCE↗

ORNL_AISD_NiPt_108atoms

This dataset describes the nickel-platinum (NiPt) solid solution binary alloy, where the two constituent elements nickel (Ni) and platinum (Pt) are randomly placed on the face centered cubic (FCC) crystal structure, with the lattice constant of 3.840 angstroms. The dataset comprises data for crystal structures with 108 atoms with 1,900 configurations. The data set was generated for concentrations ranging from 0at% of Pt to 100at% of Pt in the NiPt binary system, with increasing the concentration of Pt in the system every 5at%. For each one of the chemical compositions, 100 random configurations were generated, each with a different random seed. Each of the output files contains the mass, type, atomic coordinates, energy per atom, and forces in x, y, and z directions respectively. For each atomic configuration, the output was collected every 150 steps during the minimization stage and every 1000 steps during the replica exchange stage. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [1], which is a molecular dynamics code, was used to generate data for NiPt alloy. The simulation used the interatomic potential for NiPt binary system 'MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001' [3] from the OpenKIM library (Open Knowledgebase of Interatomic Models) [2]. This potential was developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM). The simulation process begins with the generation of the random NiPt structure and follows with the short minimization and replica exchange simulation. The minimization procedure adjusts atomic coordinates and performs energy minimization, which typically leads to a local potential energy minimum. The method used for the minimization was the conjugate gradient algorithm. A short replica exchange (parallel tempering) simulation involves four replicas (ensembles) of a system and follows the minimization stage. Multiple snapshots of the configuration were collected during the minimization and replica exchange stages. NiPt alloy is interesting due to its magnetic and charge transfer properties [4]. The data is provided in a compressed zipped folders atoms108.zip. The zipped folder contains the data structured in the following way: - Ni_ground_state.cfg --> atomic configuration for the pure nickel - Pt_ground_state.cfg --> atomic configuration for the pure platinum - Pt#_filtered --> folders containing atomic configurations for #at% concentration of platinum. The folder contains 100 atomic configurations, each saved in a subfolder - Each subfolder named config* is associated with a specific atomic configuration. Each of these subfolders contains files with .cfg format, corresponding to outputs for each atomic configuration The total number of atomic configurations contained in atoms108.zip is 66,132. This dataset is an extension to the dataset ORNL_AISD_NiPt [5] that has been previously released with crystal structures of 256 atoms, 864 atoms, and 2,048 atoms, with the same methodology for data collection. References [1] https://www.lammps.org/ [2] https://openkim.org/ [3] https://openkim.org/id/MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001 [4] El-Gendy, Ahmed A. and Hampel, Silke and Büchner, Bernd and Klingeler, Rüdiger, Tuneable magnetic properties of carbon-shielded NiPt-nanoalloys, RSC Adv., volume 6, issue 57, pages 52427-52433, 2016, The Royal Society of Chemistry, doi:10.1039/C6RA05910D [5] M. Karabin, M. Lupo Pasini, and M. Eisenbach. ORNL_AISD_NiPt. United States: N. p., 2023. Web. doi:10.13139/OLCF/1958172.

36 MATERIALS SCIENCE↗

Diffraction and thermal effect of a Bessel-Gaussian laser for Ag nanoparticle deposition

Nanoparticles are known to sinter at much lower temperatures than the corresponding bulk or micro size particles. A laser-assisted sintering process is considered in this study to sinter Ag nanoparticles by dispensing Ag paste onto an indium tin oxide-coated Si substrate. The Gaussian beam of a CO 2 laser source is propagated through axicon and biconvex lenses, and the resulting hollow beam is focused on the Ag paste with a hollow parabolic mirror. A Bessel-Gaussian irradiance distribution is obtained at the focal plane of the parabolic mirror due to the interference of the hollow laser cone. The Fresnel diffraction approximation is considered to determine the phasor of the laser and an analytical approach is implemented to calculate the irradiance distribution of the Bessel-Gaussian beam. This irradiance distribution is utilized as a heat source in a heat conduction model and the temperature distribution is analyzed for thin Ag films formed during the laser sintering of Ag nanoparticles. An analytical expression is obtained for the temperature distribution by solving the heat conduction equation using Fourier transform for finite media. The widths of the deposited Ag lines are predicted from the temperature profiles and the model predictions compare well with the experimental results. The isotherms are found to be geometrically noncongruent with convex and concave tips depending on the locally maximum and minimum irradiances of the Bessel-Gaussian beam, respectively. The convex and concave tips, however, appear in the same isotherm for sufficiently high substrate speed relative to the laser beam.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Inlet performance of the integrated Langley scramjet module

The inlet concept for the Langley Scramjet Module has been developed and proven in Langley wind tunnels over a Mach number range from 2.3 to 6.0 (flight simulation of Mach 2.6 to 7.6). This modular engine concept is designed to integrate with the airframe, which results in precompression of the engine airflow by the vehicle bow shock and additional expansion of the nozzle exhaust gas by the afterbody of the vehicle. With these integration advantages, the inlet can be designed with modest contraction ratios and fixed geometry. Also, the module nozzle exit area can be equal to the capture area, which permits the cowl to be alined with the local flow producing minimum external drag. The inlet leading edges and planar compression surfaces are swept at 48 deg, which provides spillage at low Mach numbers for starting and which reduces the pressure gradient on the top surface to permit ingestion of the vehicle forebody boundary layer into the inlet without separating. Three fuel injection struts provide for the use of a short combustor having low internal cooling requirements. Schedules for mass capture ratio, contraction ratio, and total pressure recovery are well within the acceptable range for a good scramjet propulsion device. The fixed geometry, minimum external drag design has proven to be a practical, high-performance inlet concept.

Trexler, C. A.↗

Automatic continuum analysis of reflectance spectra

A continuum algorithm based on a Segmented Upper Hull method (SUH) is described. An upper hull is performed on segments of a spectrum defined by local minima and maxima. The segments making a complete spectrum are then combined. The definition of the upper hull allows the continuum to be both concave and/or convex, adapting to the shape of the spectrum. The method performs multiple passes on a spectrum by segmenting each local maximum to minimum and performing an upper hull. The algorithm naturally adapts to the widths of absorption features, so that all features are found, including the nature of doublets, triplets, etc. The algorithm is also reasonably fast on common minicomputers so that it might be applied to the large data sets from imaging spectrometers.

Clark, Roger N.↗

On the locality of the no hair conjection and the measure of the universe

The reently proposed proof by Jensen and Stein-Schabes of the No Hair Theorem for inhomogeneous spacetimes is analyzed, putting a special emphasis on the asymptotic behavior of the shear and curvature. It is concluded that the theorem only holds locally, and the minimum size a region should be is estimated in order for it to inflate. The assumptions used in the theorem are discussed in detail. The last section speculates about the possible measure of the set of spacetimes that would undergo inflation.

Pacher, Tibor↗

Absolute ages from crater statistics: Using radiometric ages of Martian samples for determining the Martian cratering chronology

In the absence of dates derived from rock samples, impact crater frequencies are commonly used to date Martian surface units. All models for absolute dating rely on the lunar cratering chronology and on the validity of its extrapolation to Martian conditions. Starting from somewhat different lunar chronologies, rather different Martian cratering chronologies are found in the literature. Currently favored models are compared. The differences at old ages are significant, the differences at younger ages are considerable and give absolute ages for the same crater frequencies as different as a factor of 3. The total uncertainty could be much higher, though, since the ratio of lunar to Martian cratering rate which is of basic importance in the models is believed to be known no better than within a factor of 2. Thus, it is of crucial importance for understanding the the evolution of Mars and determining the sequence of events to establish an unambiguous Martian cratering chronology from crater statistics in combination with clean radiometric ages of returned Martian samples. For the dating goal, rocks should be as pristine as possible from a geologically simple area with a one-stage emplacement history of the local formation. A minimum of at least one highland site for old ages, two intermediate-aged sites, and one very young site is needed.

Neukum, G.↗

A comparison of Arctic lower stratospheric winter temperatures for 1988-89 with temperatures since 1964

Lower stratospheric temperatures during the Airborne Arctic Stratospheric Expedition are compared with temperatures available since January, 1964. January, 1989, was the coldest averaged January in the last 26 years at high latitude, lower stratospheric levels. There have been other months with temperatures almost as low as the level of January, 1989, and localized temperatures (e.g., minimum polar vortex temperatures) have been lower than that encountered in January 1989. February, 1989, was warmer than average and March, 1989, had some of the highest polar vortex temperatures in the last 26 years. Conditions were therefore not very favorable for Polar Stratospheric Cloud (PSC) formation into early spring.

Nagatani, Ronald M.↗

Stratospheric aerosol optical depth observed by the Stratospheric Aerosol and Gas Experiment. II - Decay of the El Chichon and Ruiz volcanic perturbations

The decay of the El Chichon perturbation to the optical depth of stratospheric aerosols at 1.02 micron, 0.525 micron, and 0.453 micron is calculated from the Stratospheric Aerosol and Gas Experiment II (SAGE II) data set for the period December 1984 to December 1988. It is found that the perturbed optical depths at middle and higher latitudes of both hemispheres exhibited an exponential decay superimposed by a seasonal oscillation with a maximum and a minimum occurring in local winter and local summer, respectively. Microphysical processes and variation of the tropopause height alone cannot explain this seasonal change of optical depth. The magnitudes of the exponential component at higher latitudes were, in general, larger than those at lower latitudes. For optical depths in tropical regions, the seasonal oscillations were small and were disturbed by the eruption of Nevado del Ruiz on November 13, 1985. The increase in the ratio of optical depth at 0.525 micron to that at 1.02 micron from about 2.0 at the beginning of 1985 to about 3.5 at the end of 1988 indicates the average size of aerosol particles in the stratosphere is diminishing since the eruption of El Chichon. The 1/e folding time for El Chichon decay derived from the SAGE II data set is in reasonably good agreement with those derived by other methods.

Yue, G. K.↗

Overview of CMC Development Activities in NASA's Ultra-Efficient Engine Technology (UEET) Program

The primary objective of the UEET (Ultra-Efficient Engine Technology) Program is to address two of the most critical propulsion issues: performance/efficiency and reduced emissions. High performance, low emissions engine systems will lead to significant improvement in local air quality, minimum impact on ozone depletion and level to an overall reduction in aviation contribution to global warming. The Materials and Structures for High Performance project will develop and demonstrate advanced high temperature materials to enable high-performance, high efficiency, and environmentally compatible propulsion systems.

Brewer, Dave↗

UEET Overview

NASA's role in civil aeronautics is to develop high risk, high payoff technologies to meet critical national aviation challenges. One of NASA's 10 Aerospace Technology objectives is to significantly reduce aircraft emissions within 10 years, and the Ultra-Efficient Engine Technology (UEET) Program is working to make this objective a reality. The UEET program will develop and hand off revolutionary turbine engine propulsion technologies that will enable future generation vehicles over a wide range of flight speeds. The primary goals are to address two of the most critical propulsion issues: performance/efficiency and reduced emissions. High performance, low emissions engine systems will lead to significant improvement in local air quality, minimum impact on ozone depletion, reduction in fuel consumption, and an overall reduction in the aviation contribution to global warming. The UEET Program, managed by the Glenn Research Center in Cleveland, Ohio, includes participation from three other NASA centers (Ames, Goddard, and Langley), as well as five engine companies (GE Aircraft Engines, Pratt & Whitney, Honeywell, Allison/Rolls Royce, and Williams International) and two airplane manufacturers (Boeing and Lockheed Martin). In addition, strategic partnerships are being formed with the Department of Defense and DARPA, the Department of Energy, the Environmental Protection Agency, the Federal Aviation Administration, as well as key universities, on technology development and technology requirements definition.

Shaw, Robert J.↗

Overview of CERES Cloud Properties Derived From VIRS AND MODIS DATA

Simultaneous measurement of radiation and cloud fields on a global basis is recognized as a key component in understanding and modeling the interaction between clouds and radiation at the top of the atmosphere, at the surface, and within the atmosphere. The NASA Clouds and Earth s Radiant Energy System (CERES) Project (Wielicki et al., 1998) began addressing this issue in 1998 with its first broadband shortwave and longwave scanner on the Tropical Rainfall Measuring Mission (TRMM). This was followed by the launch of two CERES scanners each on Terra and Aqua during late 1999 and early 2002, respectively. When combined, these satellites should provide the most comprehensive global characterization of clouds and radiation to date. Unfortunately, the TRMM scanner failed during late 1998. The Terra and Aqua scanners continue to operate, however, providing measurements at a minimum of 4 local times each day. CERES was designed to scan in tandem with high resolution imagers so that the cloud conditions could be evaluated for every CERES measurement. The cloud properties are essential for converting CERES radiances shortwave albedo and longwave fluxes needed to define the radiation budget (ERB). They are also needed to unravel the impact of clouds on the ERB. The 5-channel, 2-km Visible Infrared Scanner (VIRS) on the TRMM and the 36-channel 1-km Moderate Resolution Imaging Spectroradiometer (MODIS) on Terra and Aqua are analyzed to define the cloud properties for each CERES footprint. To minimize inter-satellite differences and aid the development of useful climate-scale measurements, it was necessary to ensure that each satellite imager is calibrated in a fashion consistent with its counterpart on the other CERES satellites (Minnis et al., 2006) and that the algorithms are as similar as possible for all of the imagers. Thus, a set of cloud detection and retrieval algorithms were developed that could be applied to all three imagers utilizing as few channels as possible while producing stable and accurate cloud properties. This paper discusses the algorithms and results of applying those techniques to more than 5 years of Terra MODIS, 3 years of Aqua MODIS, and 4 years of TRMM VIRS data.

Minis, Patrick↗

High charge state carbon and oxygen ions in Earth's equatorial quasi-trapping region

Observations of energetic (1.5 - 300 keV/e) medium-to-high charge state (+3 less than or equal to Q less than or equal to +7) solar wind origin C and O ions made in the quasi-trapping region (QTR) of Earth's magnetosphere are compared to ion trajectories calculated in model equatorial magnetospheric magnetic and electric fields. These comparisons indicate that solar wind ions entering the QTR on the nightside as an energetic component of the plasma sheet exit the region on the dayside, experiencing little or no charge exchange on the way. Measurements made by the CHarge Energy Mass (CHEM) ion spectrometer on board the Active Magnetospheric Particle Tracer Explorer/Charge Composition Explorer (AMPTE/CCE) spacecraft at 7 less than L less than 9 from September 1984 to January 1989 are the source of the new results contained herein: quantitative long-term determination of number densities, average energies, energy spectra, local time distributions, and their variation with geomagnetic disturbance level as indexed by Kp. Solar wind primaries (ions with charge states unchanged) and their secondaries (ions with generally lower charge states produced from primaries in the magnetosphere via charge exchange)are observed throughout the QTR and have distinctly different local time variations that persist over the entire 4-year analysis interval. During Kp larger than or equal to 3 deg intervals, primary ion (e.g., O(+6)) densities exhibit a pronounced predawn maximum with average energy minimum and a broad near-local-noon density minimum with average energy maximum. Secondary ion (e.g., O(+5)) densities do not have an identifiable predawn peak, rather they have a broad dayside maximum peaked in local morning and a nightside minimum. During Kp less than or equal to 2(-) intervals, primary ion density peaks are less intense, broader in local time extent, and centered near midnight, while secondary ion density local time variations diminish. The long-time-interval baseline helps to refine and extend previous observations; for example, we show that ionospheric contribution to O(+3)) is negligible. Through comparison with model ion trajectories, we interpret the lack of pronounced secondary ion density peaks colocated with the primary density peaks to indicate that: (1) negligible charge exchange occurs at L greater than 7, that is, solar wind secondaries are produced at L less than 7, and (2) solar wind secondaries do not form a significant portion of the plasma sheet population injected into the QTR. We conclude that little of the energetic solar wind secondary ion population is recirculated through the magnetosphere.

Christon, S. P.↗

The conductive propagation of nuclear flames. 2: Convectively bounded flames in C + O and O + Ne + Mg cores

We determine the speeds, and many other physical properties, of flame fronts that propagate inward into degenerate and semidegenerate cores of carbon and oxygen (CO) and neon and oxygen (NeOMg) white dwarfs when such flames are bounded on their exterior by a convective region. Combustion in such fronts, per se, is incomplete, with only a small part of the initial mass function burned. A condition of balanced power is set up in the star where the rate of energy emitted as neutrinos from the convective region equals the power available from the unburned fuel that crosses the burning front. The propagation of the burning front itself is in turn limited by the temperature at the base of the convective shell, while cannot greatly exceed the adiabatic value. Solving for consistency between these two conditions gives a unique speed for the flame. Typical values for CO white dwarfs are a few hundredths of a centimeter per second. Flames in NeOMg mixtures are slower. Tables are presented in a form that can easily be implemented in stellar evolution codes and yield the rate at which the convective shell advances into the interior. Combining these velocities with the local equations for stellar structure, we find a minimum density for each gravitational potential below with the local equations for stellar structure, we find a minimum density for each gravitational potential below which the flame cannot propagate, and must die. Although detailed stellar models will have to be constructed to reslove some issues conclusively, our results that a CO white dwarf inginted at its edge will not burn carbon all the way to its center unless the mass of the white dwarf exceeds 0.8 solar mass. On the other hand, it is difficult to ignite carbon burning by compression alone anywhere in a white dwarf whose mass does not exceed 1.0 solar mass. Thus, compressionally ignited shell carbon burning in an accerting CO dwarf almost certainly propagates all the way to the center of the star. Implications for neutron star formation, and Type Ia supernova models, are briefly discussed. These are also applicable to massive stars in the about 10-12 solar mass range which ignite neon burning off center.

Timmes, F. X.↗

The structure of the temperature minimum region in solar flares and its significance for flare heating mechanisms

The paper analyzes Ca II K-line profiles of one flare and EUV continuum observations of two other flares in an effort to obtain values for temperature enhancements over active region values produced in the upper photosphere around and above the temperature minimum region. Results show that the flare temperature minimum is depressed some two scale heights below its preflare level and that substantial temperature enhancements are produced even at this depth. Consideration is also given to possible heating mechanisms which might be responsible for the observed enhancements, including (1) heating by EUV radiation, (2) heating by proton beams with low dispersion energy spectra centered at 10-20 MeV, and (3) localized heating at temperature minimum levels.

Machado, M. E.↗