Theory-Guided Machine Learning Finds Geometric Structure-Property Relationships for Chemisorption on Subsurface Alloys
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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A Theoretical Benchmark of the Geometric and Optical Properties for 3d Transition Metal Nanoclusters via Density Functional Theory
Understanding structure–property relationships in atomically precise metal nanoclusters is vital in finding selective and tunable catalysts. Here, in this study, density functional theory (DFT) was used to benchmark seven exchange correlation functionals at different basis sets for 17 atomically precise nanoclusters against experimentally determined geometries, band gaps, and optical gaps. The set contains both monometallic and bimetallic clusters that possess at least two types of 3d transition metals (specifically, Cu, Ni, Fe, or Co). The benchmark highlights that PBE0 is a good functional to use regardless of the basis set, and Minnesota functionals do well with respect to specific metals. Further, while long-range corrected functionals overestimate band and optical gaps, they model absorption features better than the other considered functionals. The study additionally looks at the photoinduced hydrogen evolution reaction (HER) and the CO 2 reduction mechanism on nanoclusters reported from the literature.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Geometrical and inertial properties of a class of thin shells of a general type
IBM 7094 Fortran program for evaluating surface area, centroids of surface volume or masses, and moments of inertia for thin walled shells
IBM 7094 COMPUTER↗
Changes in geometrical and biomechanical properties of immature male and female rat tibia
The differences in the geometry and mechanical properties of immature male and female rat tibiae were detailed in order to provide comparative data for spaceflight, exercise, or disease experiments that use immature rats as an animal model. The experiment focuses on the particularly rapid period of growth that occurs in the Sprague-Dawley rat between 40 and 60 d of age. Tibial length and middiaphysical cross-sectional data were analyzed for eight different groups of rats according to age and sex, and tibial mechanical properties were obtained via three-point bending tests to failure. Results indicate that, during the 15 d period of rapid growth, changes in rat tibial geometry are more important than changes in bone material properties for influencing the mechanical properties of the tibia. Male tibiae changed primarily in structural properties, while in the female rats major changes in mechanical properties of the tibia were only attributable to changes in the structural properties of the bone.
Zernicke, Ronald F.↗
Computer program for thermal analysis of shadow shields in a vacuum
Computer program determines temperature profiles and heat transfer rates for shadow shielded cryogenic tank. Tank, shields, and thermal radiation heat source are all axisymmetric. Thermal analysis considers varying shield and tank temperatures, surface properties, and geometric arrangements. Similar heat source properties are also considered.
Boyle, R. J.↗
Small bimetallic clusters Agn-1M (M = Au, Co, Cu, Ni, Pd, Pt; n = 3, 9, 15): Density functional theory and genetic algorithm
We investigated the effect of size and composition on the properties of bimetallic nanoclusters. The geometric structures, stabilities, and electronic properties of size-selected Ag n-1 M (M = Au, Co, Cu, Ni, Pd, Pt; n = 3, 9, 15) bimetallic nanoclusters are systematically analyzed using spin-polarized density functional theory (DFT) within the generalized gradient approximation (GGA). We determine the most stable geometries for these clusters using a genetic algorithm (GA) in combination with DFT. Our results show that doping pure silver clusters with an M atom (transition metal), referred to as a “guest atom”, increases the stability as compared to pure Ag n (n = 3, 9, 15) clusters. The results for various properties including formation energy per atom, electronic structure, magnetic moments, and vibrational density of states (VDOS) are evaluated as a function of both size and composition of the system. The adsorption of selected bimetallic clusters on hydroxylated alumina substrate shows weak binding and minor changes in geometric properties except for Ag 8 Pt.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Macrovoid resolved simulations of transport through HPRO relevant membrane geometries
Modeling the transport properties such as diffusivity and permeability of high pressure reverse osmosis (HPRO) membranes is critical for the selection and manufacture of membranes suitable for operation under high pressure. These properties can be significantly affected by the changes in heterogeneous pore structures due to compaction. Here, the modeling platform presented in this work resolves the two scale porosity in HPRO relevant membranes. A synthetic membrane geometry is constructed based on available experimental visualizations of pore structures. The simulations directly capture the flow channeling that results from a combination of material properties and geometric features of the macrovoids. A parametric study is presented to account for the transition of flow characteristics from a material governed regime to a macrovoid governed regime. Permeability of the membrane is evaluated using the simulation data and compared with an existing model that scales with the square of tortuosity over a range of material properties. The model is found to perform well under a narrow range of tortuosity while deviating from the calculated permeabilities at extreme conditions. The effective permeability of the membrane is found to vary by at least two orders of magnitude between the two flow regimes. It is also observed that tortuosity is a bounded property with its upper limit determined by the macrovoid geometry. Consequently, the tortuosity based correlations fail near a flow regime that is mainly governed by the macrovoids. The modeled permeability can be more than an order of magnitude smaller than the simulation result. A new model based on flux-weighted porosity of a membrane is introduced and its correlation with tortuosity is studied. The model agrees with the simulated data as, in addition to tortuosity, it also accounts for the flux partition within and outside the flow channels. Such correlations enable extending the existing understanding of flow characteristics to enhance predictability of porous media models.
42 ENGINEERING↗
MORPHOLOGICAL AND RADIATION DAMAGE INFORMED THERMAL PROPERTY PREDICTION IN SCALED GEOMETRIC DOMAINS
This proposed work has the potential to rewrite the way the nuclear industry investigates new fuel and nuclear material designs. The current rubric of nuclear material design has myriad steps in the process, and while certain physics are modeled accurately, each step must be connected in order to obtain an entire description of the process. At present, neutronic, thermal, microstructural, fission product chemistry and migration, and radiation defect analysis (hereafter referred to together as “combined analysis”) are performed, albeit separately. There is no existing method which combines these physics in an attempt to understand the natural interactions between these phenomena. Consequently, the timeline for design, fabrication, experiment, validation, and licensing can take years. A disruptive approach is required to accelerate the development of new technology. This proposed undertaking creates a validated computational framework, generating a new microscopic-to-macroscopic methodology yielding thermal property predictions for nuclear fuels and materials at an engineering spatial scale.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Analytical study of rigidized fibrous materials
Insulation systems composed of micrometer-sized fibers bonded together with small amounts of binder have been developed for aerospace applications. The materials have a very high volid content and low density and can be characterized as a rigidized network of fibers randomly oriented in three-dimensional space. Analytical models suitable for the evaluation of the mechanical behavior of rigidized fibrous materials have been developed. The models treat the material as a space frame structure and includes the effects of joint fixity and fiber curvature. The geometrical and material property variabilities are represented by a number of trusses oriented in five planes. Each truss may have different material and geometric properties. Techniques have been developed to describe the continuous material property and geometry functions as a series of descrete quantities that can be used to describe each of the trusses in the model. Parametric studies were performed to show the influence of material variables on the mechanical behavior of the material. Results of calculations show good agreement with measured properties.
Rosen, B. W.↗
Metallurgical and geometrical factors affecting elevated temperature tensile properties of discontinuous tungsten fiber reinforced composites.
Metallurgical and geometrical factors affecting high temperature tensile properties of discontinuous tungsten fiber reinforced composites
TENSILE STRENGTH↗
Thermal Image Processing for Feature Extraction from Encapsulated Phase Change Materials
Encapsulated inorganic particles with high melting points (>300 °C) are desired as high-temperature Phase Change Materials (PCMs) for next-generation Latent Heat Thermal Energy Storage (LHTES) systems. One of the many challenges during the development of PCMs is to achieve a high throughput that in turn depends on accurately modeling the relation between process parameters and geometric & thermal properties of the PCMs particle. During the production of the PCMs, a high-speed infrared camera is used to acquire images of the encapsulated material under controlled illumination conditions. This research article focuses on the development of image processing techniques for both geometric and thermal feature extraction during the development of the PCMs. A user-friendly GUI has been designed in MATLAB and preliminary experimental results have demonstrated that the method is fast, accurate and reliable for a high throughput production. The extracted features will be used to develop Machine Learning (ML) models to predict the geometric and thermal properties of the PCM based on the process parameter settings. The ML model will accelerate the search for the optimized process settings to boost the throughput of the production.
25 ENERGY STORAGE↗
The 1986 DA and 1986 EB: M-class asteroids in near-Earth orbits
The Earth-approaching asteroid population is composed of asteroids in orbits with short lifetimes compared with the age of the solar system. These objects which are comprised of Aten, Apollo, and Amor asteroids must be replenished from either cometary or mainbelt asteroid sources since lifetimes against collision with or ejection by a planet are on the order of 10 to 100 million years. The physical study of Earth-approaching asteroids is constrained by the generally long period between favorable apparitions and poorly known orbits. Broadband spectrophotometry on the Johnson UBVR system and the Eight-Color Asteroid Survey system were obtained at Kitt Peak National Observatory and on the Johnson JHK system and at 10 and 20 microns at the NASA Infrared Telescope Facility at Mauna Kea Observatory. These observations were used to determine the absolute visual magnitudes and to derive the visual geometric albedos and diameters on the IRAS system. The spectral reflectance properties and geometric albedos of the M-class asteroids are consistent compositions analogous to the iron nickel meteorites or the enstatite-metal assemblages of the enstatite chondrites. The issue of the source(s) of the near-Earth asteroids population was examined by comparing the classifications on the scheme employed by Gradie and Tedesco of 38 such asteroids. Most of the near-Earth objects is indeed the asteroid belt as the observations suggest, then a method for removing extinct nuclei of short period comets must be found since the rate of production of short period comets from the long period comets is relatively large.
Gradie, Jonathan↗
Metallurgical and geometrical factors affecting elevated-temperature tensile properties of discontinuous-fiber composites
Metallurgical and geometrical factors affecting high temperature tensile properties of discontinuous composites of copper and copper chromium alloy reinforced with tungsten wires
HIGH TEMPERATURE RESEARCH↗
The effects of vegetation and soil hydraulic properties on passive microwave sensing of soil moisture: Data report for the 1982 fiels experiments
Field experiments to (1) study the biomass and geometrical structure properties of vegetation canopies to determine their impact on microwave emission data, and (2) to verify whether time series microwave data can be related to soil hydrologic properties for use in soil type classification. Truck mounted radiometers at 1.4 GHz and 5 GHz were used to obtain microwave brightness temperatures of bare vegetated test plots under different conditions of soil wetness, plant water content and canopy structure. Observations of soil moisture, soil temperature, vegetation biomass and other soil and canopy parameters were made concurrently with the microwave measurements. The experimental design and data collection procedures for both experiments are documented and the reduced data are presented in tabular form.
Oneill, P.↗
Comparison of Elevated Temperature Tensile Properties and Fatigue Behavior of Two Variants of a Woven SiC/SiC Composite
Tensile properties (elastic modulus, proportional limit strength, in-plane tensile strength, and strain at failure) of two variants of a woven SiC/SiC composite, manufactured during two separate time periods (9/99 and 1/01), were determined at 1038 and 1204 C by conducting tensile tests on specimens machined from plates. Continuous cycling fatigue tests (R = 0.05) and 20 cpm) were also conducted at the same two temperatures on specimens from both composites. In this study, average tensile properties, 95% confidence intervals associated with the tensile properties, and geometric mean fatigue lives of both composite materials are compared. The observed similarities and differences in the tensile properties are highlighted and an attempt is made to understand the relationship, if any, between the tensile properties and the fatigue behaviors of the two woven composites.
Kalluri, Sreeramesh↗
The use of thematic mapper data for land cover discrimination: Preliminary results from the UK SATMaP programme
The principal objectives of the UK SATMaP program are to determine thematic mapper (TM) performance with particular reference to spatial resolution properties and geometric characteristics of the data. So far, analysis is restricted to images from the U.S. and concentrates on spectra and radiometric properties. The results indicate that the data are inherently three dimensional compared with the two dimensional character of MSS data. Preliminary classification results indicate the importance of the near infrared band (TM 4), at least one middle infrared band (TM 5 or TM 6) and at least one of the visible bands (preferably either TM 3 or TM 1). The thermal infrared also appears to have discriminatory ability despite its coarser spatial resolution. For band 4 the forward and reverse scans show somewhat different spectral responses in one scene but this effect is absent in the other analyzed. From examination of the histograms it would appear that the full 8-bit quantization is not being effectively utilized for all the bands.
Jackson, M. J.↗
The Use of Thematic Mapper Data for Land Cover Discrimination: Preliminary Results from the UK Satmap Programme
The principal objectives of the UK SATMaP program are to determine thematic mapper (TM) performance with particular reference to spatial resolution properties and geometric characteristics of the data. So far, analysis is restricted to images from the U.S. and concentrates on spectra and radiometric properties. The results indicate that the data are inherently three dimensional compared with the two dimensional character of MSS data. Preliminary classification results indicate the importance of the near infrared band (TM 4), at least one middle infrared band (TM 5 or TM 6) and at least one of the visible bands (preferably either TM 3 or TM 1). The thermal infrared also appears to have discriminatory ability despite its coarser spatial resolution. For band 4 the forward and reverse scans show somewhat different spectral responses in one scene but this effect is absent in the other analyzed. From examination of the histograms it would appear that the full 8 bit quantization is not being effectively utilized for all the bands.
Jackson, M. J.↗
Monte Carlo Simulations of Polarized Radiative Transfer in Neutron Star Atmospheres
Soft X-ray emission from neutron stars affords powerful diagnostic tools for uncovering their surface and interior properties, as well as their geometric configurations. In the atmospheres of neutron stars, the presence of magnetic fields alters the photon-electron scattering cross sections, resulting in nontrivial angular dependence of intensity and polarization of the emergent signals. This paper presents recent developments of our Monte Carlo simulation, MAGTHOMSCATT, which tracks the complex electric field vector for each photon during its transport. Our analysis encompasses the anisotropy and polarization characteristics of X-ray emission for field strengths ranging from nonmagnetic to extremely magnetized regimes that are germane to magnetars. In the very low field domain, we reproduced the numerical solution to the radiative transfer equation for nonmagnetic Thomson scattering, and provided analytical fits for the angular dependence of the intensity and the polarization degree. These fits can be useful for studies of millisecond pulsars and magnetic white dwarfs. By implementing a refined injection protocol, we show that, in the magnetar regime, the simulated intensity and polarization pulse profiles of emission from extended surface regions becomes invariant with respect to the ratio of photon (ω) and electron cyclotron (ω B ) frequencies once ω/ω B ≲ 0.01. This circumvents the need for simulations pertinent to really high magnetic field strengths, which are inherently slower. Our approach will be employed elsewhere to model observational data to constrain neutron star geometric parameters and properties of emitting hot spots on their surfaces.
79 ASTRONOMY AND ASTROPHYSICS↗