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A Catchment-Based Approach to Modeling Land Surface Processes in a GCM: Parameter Estimation and Model Demonstration - Part 2

The viability of a new catchment-based land surface model (LSM) developed for use with general circulation models is demonstrated. First, simple empirical functions -- tractable enough for operational use in the LSM -- are established that faithfully capture the control of topography on the subgrid variability of soil moisture and the surface water budget, as predicted by theory. Next, the full LSM is evaluated offline. Using forcing and validation datasets developed for PILPS Phase 2c, the minimally calibrated model is shown to reproduce observed evaporation and runoff fluxes successfully in the Red-Arkansas River Basin. A complementary idealized study that employs the range of topographic variability seen over North America demonstrates that the simulated surface water budget does vary strongly with topography, which can, by itself, induce variations in annual evaporation as high as 20%.

Ducharne, Agnes↗

SkyMine Carbon Mineralization Pilot Project

This Topical Report addresses accomplishments achieved during Phase 2b of the SkyMine® Carbon Mineralization Pilot Project. The primary objectives of this project are to design, construct, and operate a system to capture CO2 from a slipstream of flue gas from a commercial coal-fired cement kiln, convert that CO2 to products having commercial value (i.e., beneficial use), show the economic viability of the CO2 capture and conversion process, and thereby advance the technology to the point of readiness for commercial scale demonstration and deployment. The overall process is carbon negative, resulting in mineralization of CO2 that would otherwise be released into the atmosphere. The project will also substantiate market opportunities for the technology by sales of chemicals into existing markets, and identify opportunities to improve technology performance and reduce costs at the commercial scale. The project is being conducted in two phases. The primary objectives of Phase 1 were to evaluate proven SkyMine® process chemistry for commercial pilot-scale operation and complete the preliminary design for the pilot plant to be built and operated in Phase 2, complete a NEPA evaluation, and develop a comprehensive carbon life cycle analysis. The objective of Phase 2b was to build the pilot plant to be operated and tested in Phase 2c.

Christenson, Norm↗

Utah FORGE: GPS Data - Deformation Monitoring

This data bundle contains raw GPS data files and resulting data using Trimble Business Center and NOAA OPUS to process the GPS data in spreadsheets with station coordinates and elevations. A map of station locations is included along with the final processing report which includes pre-processing, pre-stack time migration, and pre-stack depth migration. It also contains a readme.text file goes into further explanation.

15 GEOTHERMAL ENERGY↗

Utah FORGE: Well 58-32 Stimulation Conference Paper and Data

The U.S. Department of Energy’s (U.S. DOE) Frontier Observatory for Research in Geothermal Energy (FORGE) is a field laboratory that provides a unique opportunity to develop and test new technologies for characterizing, creating and sustaining Enhanced Geothermal Systems (EGS) in a controlled environment. In 2018, the U.S. DOE selected a site in south-central Utah for the FORGE laboratory. Numerous geoscientific studies have been conducted in the region since the 1970s in support of geothermal development at Roosevelt Hot Springs. A vertical scientific well, 58-32, was drilled and tested to a depth of 2290 m (7515 ft) GL in 2017 on the FORGE site to provide additional characterization of the reservoir rocks. The well encountered a conductive thermal regime and a bottom hole temperature of 199degC (390degF). More than 2000 natural fractures were identified, but measured permeabilities are low, less than 30 micro-darcies. Induced fractures indicate that the maximum horizontal stress trends NNE-SSW, consistent with geologic and well observations from the surrounding area. Approximately 45 m (147 ft) at the base of the well was left uncased. A maximum wellhead pressure of 27.6 MPa (4000 psig) at an injection rate of ~1431 L/min (~9 bpm) was measured during stimulation testing in September 2017. Conventional diagnostic evaluations of the data suggest that hydraulic fracturing and shearing occurred. Estimates of the stress gradient for delta_h_min range from of 16.7 to 17.6 kPa/m (0.74 to 0.78 psi/ft). A gradient of 25.6 kPa/m (1.13psi/ft) was calculated for delta_V. In 2019, the 2017 open-hole stimulation in well 58-32 was repeated with injection rates up to 2385 L/min (15 bpm). Two additional stimulations were conducted in the cased portion of the well; one to stimulate critically stressed fractures and the second to test noncritically stressed fractures. Breakdown of the zone spanning critically-stressed fractures occurred at a surface pressure of approximately 29.0 MPa (4200 psig). Although stimulation of the noncritically stressed fractures was interrupted by failure of the bridge plug beneath the perforated interval, micro-seismic data suggests stimulation of the fractures may have been initiated at a surface pressure of 45.5 MPa (6600 psig). These stimulation results support the conclusion the Mineral Mountains granitoid is an appropriate host for EGS development. Micro-seismicity was monitored during the stimulations using surface and downhole instrumentation. Five seismometers and a nodal array of 150 seismic sensors were deployed on the surface. A Distributed Acoustic Sensing (DAS) cable and a string of 12 geophones were deployed in well 78-32, drilled to a depth of 998 m (3274 ft) GL. A broadband sensor and a high-temperature geophone were deployed in well 68-32, drilled to a depth of 303 m (994 ft) GL. More than 420 micro-seismic events were detected by the geophone string. Other instruments detected fewer events.

15 GEOTHERMAL ENERGY↗

A Possible Radiation-Induced Transition from Monazite-(Ce) to Xenotime-(Y)

This study examines two pegmatitic monazite samples (2a and 4b, these numbers are related to a previous study) to determine their crystal chemistry and effects of internal radiation damage using synchrotron high-resolution powder X-ray diffraction and electron-probe micro-analysis. Both the huttonite and cheralite substitutions are discussed. Rietveld structure refinement of sample 2a shows three different phases [2a = monazite-(Ce), 2b = monazite-(Ce), and 2c = xenotime-(Y)] with distinct structural parameters. The changes among the unit-cell parameters between the two monazite-(Ce) phases is more pronounced in the a followed by the b and c unit-cell parameters. Sample 4a is a single-phase monazite-(Sm) that contains 0.164 apfu Th. Phase 2c with space group I41/amd arises from redistribution of La, Ce, Pr, Nd, Sm, Gd, Dy, Si, and Y atoms from those in monazite (space group P21/n). A possible cause for the phase transition from monazite-(Ce) to xenotime-(Y) is α-radiation events over a long geological time. However, other chemical processes cannot be ruled out as a cause for the transition.

structural variations↗

Frontier Observatory for Research in Geothermal Energy: Phase 1 Topical Report Fallon, NV

The Department of Energy (DOE) Frontier Observatory for Research in Geothermal Energy (FORGE) is to be a dedicated site where the subsurface scientific and engineering community can develop, test, and improve technologies and techniques for the creation of cost-effective and sustainable enhanced geothermal systems (EGS) in a controlled, ideal environment. The establishment of FORGE will facilitate development of an understanding of the key mechanisms controlling a successful EGS. Execution of FORGE is occurring in three phases with five distinct sub-phases (1, 2A, 2B, 2C, and 3). This report focuses on Phase 1 activities. During Phase 1, critical technical and logistical tasks necessary to demonstrate the viability of the Fallon FORGE Project site were completed and the commitment and capability of the Fallon FORGE team to execute FORGE was demonstrated. As part of Phase 1, the Fallon FORGE Team provided an assessment of available relevant data and integrated these geologic and geophysical data to develop a conceptual 3-D geologic model of the proposed test location. Additionally, the team prepared relevant operational plans for full FORGE implementation, provided relevant site data to the science and engineering community, engaged in outreach and communications with interested stakeholders, and performed a review of the environmental and permitting activities needed to allow FORGE to progress through Phase 3. The results of these activities are provided as Appendices to this report. The Fallon FORGE Team is diverse, with deep roots in geothermal science and engineering. The institutions and key personnel that comprise the Fallon FORGE Team provide a breadth of geoscience and geoengineering capabilities, a strong and productive history in geothermal research and applications, and the capability and experience to manage projects with the complexity anticipated for FORGE. Fallon FORGE Team members include the U.S. Navy, Ormat Nevada Inc., Sandia National Laboratories (SNL), Lawrence Berkeley National Laboratory (LBNL), the United States Geological Survey (USGS), the University of Nevada, Reno (UNR), GeothermEx/Schlumberger (GeothelinEx), and Itasca Consulting Group (Itasca). The site owners (through direct land ownership or via applicable permits)—the U.S. Navy and Ormat Nevada Inc.—are deeply committed to expanding the development of geothermal resources and are fully supportive of FORGE operations taking place on their lands.

15 GEOTHERMAL ENERGY↗

Frontier Observatory for Research in Geothermal Energy: Phase 1 Topical Report West Flank of Coso, CA

The Department of Energy (DOE) Frontier Observatory for Research in Geothermal Energy (FORGE) is to be a dedicated site where the subsurface scientific and engineering community can develop, test, and improve technologies and techniques for the creation of cost-effective and sustainable enhanced geothermal systems (EGS) in a controlled, ideal environment. The establishment of FORGE will facilitate development of an understanding of the key mechanisms controlling a successful EGS. Execution of FORGE is occurring in three phases with five distinct sub-phases (1, 2A, 2B, 2C, and 3). This report focuses on Phase 1 activities.

15 GEOTHERMAL ENERGY↗

The effect of hypodynamia on mineral and protein metabolism in calcified tissues of the maxillodental system (experimental radioisotope study)

Mineral and protein metabolism was studied in experiments on 60 white rats, using P-32 and Ca-45 uptake in the mineral fractions, 2C-14-glycine in the protein fractions, and P-32 in both fractions of calcified tissues as indices over a 100 day period of experimental hypodynamia. Combined alterations in mineral and protein metabolism occurred in the calcified tissues of the experimental animals. The most pronounced changes were found in P-32 and 2C-14-glycine metabolism. In the incisors and femoral bones, these alterations occurred in two phases: P-32 and 2C-14-glycine uptake first increased, then decreased. Changes in Ca-45 metabolism were less pronounced, particularly in the initial period of the experiment. A marked reduction in P-32, Ca-45, and 2C-14-glycine uptake was found in various fractions of the calcified tissues on the 100th day of experimental hypodynamia.

Prokhonchukov, A. A.↗

Investigation of Point-Contact Strategies for CFD Simulations of Pebble-Bed Reactor Cores

This study numerically investigated the effects of various contact strategies on the thermal hydraulic behavior within a structured bed of 100 explicitly modeled pebbles. Four contact strategies and two thermal hydraulic conditions were considered. The strategies to avoid contact singularities include decreasing the pebble diameter, increasing the pebble diameter, bridging the pebble surfaces near the contact region, and capping the pebble surfaces near the contact region. One strategy, Strategy 3a, which involves bridging with a cylinder equal to 10% of the pebble diameter, was selected as the baseline strategy because it addressed the contact singularity while minimizing the geometric changes that affect the bed porosity. The two thermal hydraulic conditions were full-power operation (Case 1) and pressurized loss of forced cooling or PLOFC (Case 2). Simulations of the conjugate heat transfer within the structured bed were performed using the Reynolds-averaged Navier–Stokes approach with the realizable k-ϵ turbulence model and two-layer all y + wall treatment. The thermal-fluid quantities of interest were compared between the contact strategies for each case. In Case 1, the hydraulic behavior was sensitive to the contact strategy, with large differences in the pressure drop (30%) and volume-average velocity (4%). The thermal behavior was not sensitive, with less than a 0.5% difference across the strategies. To better understand the separate effects of each heat transfer mode, Case 2 was divided into the following subcases: conduction (Case 2a); conduction/radiation (Case 2b); and conduction/radiation/convection (Case 2c). Case 2a represents an early phase of the PLOFC transient. Case 2b represents an intermediate phase of the PLOFC transient, with the pebble temperatures sufficiently high for the radiative heat transfer to be non-negligible. Case 2c represents a late phase of the PLOFC transient after the establishment of the natural circulation of the heat transfer fluid. For Case 2, large differences in the contact strategy were observed only in Case 2a with only conduction. The difference in the maximum pebble temperature was 23% in Case 2a, 2% in Case 2b, and 0.3% in Case 2c.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Structural Transformation Pathways of Multiferroic BiFeO 3 under High Pressures

High-pressure phase transitions in multiferroic BiFeO 3 have been investigated by synchrotron radiation X-ray diffraction up to ~54 GPa at room temperature. BiFeO 3 exhibits a complex structural behavior under high pressures. Four phase transitions with the phase sequence R3c → OI and OIII → OI → Pnma → Pnm2 1 were observed at ~3, ~6, ~12, and ~45 GPa, respectively. Because of octahedral tilts and cation displacements under high pressures, BiFeO 3 presents large unit cells and complex superstructures or domain structures between the stable R3c and Pnma phases. The OI and OIII phases have superstructure lattices √2a pc x 3√2b pc x c pc and √2a pc x 2√2b pc x 2c pc , respectively, and the OIII phase is isostructural with antiferroelectric PbZrO 3 (space group: Pbam). Here, the Pnma → Pnm2 1 transition at ~45 GPa indicates the occurrence of a large unit cell and an increase of the structural distortion. The Pnm2 1 phase with a superstructure lattice 2√2a pc x 2b pc x √2c pc has a group–subgroup relation with the Pnma phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CFD flowfield simulation of Delta Launch Vehicles in a power-on configuration

This paper summarizes recent work at McDonnell Douglas Aerospace (MDA) to develop and validate computational fluid dynamic (CFD) simulations of under expanded rocket plume external flowfields for multibody expendable launch vehicles (ELVs). Multi engine reacting gas flowfield predictions of ELV base pressures are needed to define vehicle base drag and base heating rates for sizing external nozzle and base region insulation thicknesses. Previous ELV design programs used expensive multibody power-on wind tunnel tests that employed chamber/nozzle injected high pressure cold or hot-air. Base heating and pressure measurements were belatedly made during the first flights of past ELV's to correct estimates from semi-empirical engineering models or scale model tests. Presently, CFD methods for use in ELV design are being jointly developed at the Space Transportation Division (MDA-STD) and New Aircraft Missiles Division (MDA-NAMD). An explicit three dimensional, zonal, finite-volume, full Navier-Stokes (FNS) solver with finite rate hydrocarbon/air and aluminum combustion kinetics was developed to accurately compute ELV power-on flowfields. Mississippi State University's GENIE++ general purpose interactive grid generation code was chosen to create zonal, finite volume viscous grids. Axisymmetric, time dependent, turbulent CFD simulations of a Delta DSV-2A vehicle with a MB-3 liquid main engine burning RJ-1/LOX were first completed. Hydrocarbon chemical kinetics and a k-epsilon turbulence model were employed and predictions were validated with flight measurements of base pressure and temperature. Zonal internal/external grids were created for a Delta DSV-2C vehicle with a MB-3 and three Castor-1 solid motors burning and a Delta-2 with an RS-27 main engine (LOX/RP-1) and 9 GEM's attached/6 burning. Cold air, time dependent FNS calculations were performed for DSV-2C during 1992. Single phase simulations that employ finite rate hydrocarbon and aluminum (solid fuel) combustion chemistry are currently in progress. Reliable and efficient Eulerian algorithms are needed to model two phase (solid-gas) momentum and energy transfer mechanisms for solid motor fuel combustion products.

Pavish, D. L.↗

Quantification of the importance of the modeling fidelity in the Best Estimate Plus Uncertainty analysis

In this work, the multi-physics coupling of CTF-PARCS for both steady-state and transient simulations is evaluated focusing on the quantification of the importance of the modeling fidelity when applied to the Best Estimate Plus Uncertainty safety analysis. For the steady-state, a Picard iteration approach is adopted in the coupled code while for the transient an explicit approach has been developed as a first step. The CTF-PARCS coupling is applied to the REA at HFP BOC scenario proposed in the exercise I-2c of LWR-UAM benchmark Phase III. Two different modeling choices are investigated for the nominal calculations. The first consists of including the 3D burnup information in CTF, and the second of modeling the spacers grids in both PARCS and CTF. It is observed that due to the degradation of the fuel thermal conductivity, the 3D burnup inclusion in CTF leads to significant higher centerline temperatures than the base case, with a difference up to 300 K. The spacer grids modeling shows the expected power and temperature decrease in the axial positions of the spacer grids. For the uncertainty quantification study, the multi-physics modeling including the burnup information in CTF is used. The results show that the inserted reactivity has a relative standard deviation of 13.6% mainly attributed to the nuclear data. The maximum linear power has a relative standard deviation of 16.2% due to the nuclear data as well, while the maximum centerline temperature has a relative standard deviation of 3.5% primarily caused by the fuel thermal conductivity. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Pressure-induced Structural Transformations in LanthanideTitanates: La2TiO5 and Nd2TiO5

The structure of orthorhombic rare earth titanates of La{sub 2}TiO{sub 5} and Nd{sub 2}TiO{sub 5}, where Ti cations are in five-fold coordination with oxygen, has been studied at high pressures by X-ray diffraction (XRD), Raman scattering measurements, and quantum mechanical calculations. Both XRD and Raman results indicated two pressure-induced phase transitions during the process. An orthorhombic super cell (a x b x 2c) formed at a pressure between 6 and 10 GPa, and then transformed to a hexagonal high-pressure phase accompanied by partial decomposition. The hexagonal high-pressure phase is quenchable. Detailed structural analysis indicated that the five-coordinated TiO{sub 5} polyhedra remain during the formation of super cell, but the orthorhombic-to-hexagonal phase transition at high pressures is a reconstructive process, and the five-fold Ti-O coordination increased to more than 6. This phase transition sequence was verified by quantum mechanical calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Combustion of solid carbon rods in zero and normal gravity

In order to investigate the mechanism of carbon combustion and to assess the importance of gravitational induced convection on the process, zero and normal gravity experiments were conducted in which spectroscopic carbon rods were resistance ignitied and burned in dry oxygen environments. In the zero-gravity drop tower tests, a blue flame surrounded the rod, showing that a gas phase reaction in which carbon monoxide was oxidized to carbon dioxide was taking place. The ratio of flame diameter to rod diameter was obtained as a function of time. It was found that this ratio was inversely proportional to both the oxygen pressure and the rod diameter. In the normal gravity tests, direct mass spectrometric sampling was used to measure gas phase concentrations. The gas sampling probe was positioned near the circumference of a horizontally mounted 0.615 cm diameter carbon rod, either at the top or at angles of 45 deg to 90 deg from the top, and yielded concentration profiles of CO2, CO, and O2 as a function of distance from the surface. The mechanism controlling the combustion process was found to change from chemical process control at the 90 deg and 45 deg probe positions to mass transfer control at the 0 deg probe position at the top of the rod. Under the experimental conditions used, carbon combustion was characterized by two surface reactions, 2C + O2 yields 2CO and CO2 + C yields 2CO, and a gas phase reaction, 2CO + O2 yields 2CO2.

Spuckler, C. M.↗

The systems Sr-Zn-{l_brace}Si,Ge{r_brace}: Phase equilibria and crystal structure of ternary phases

Phase relations have been established by electron probe microanalysis (EPMA) and X-ray powder diffraction (XPD) for the Sr-poor part of the ternary systems Sr-Zn-Si at 800 Degree-Sign C and Sr-Zn-Ge at 700 Degree-Sign C. In the Sr-Zn-Si system one new ternary compound SrZn{sub 2+x}Si{sub 2-x} (0{<=}x{<=}0.45) with CeAl{sub 2}Ga{sub 2} structure and a statistical mixture of Zn/Si in the 4e site was found. Neither a type-I nor a type-IX clathrate phase was encountered. This system is characterized by formation of two further phases, i.e. SrZn{sub 1-x}Si{sub 1+x} with ZrBeSi-type (0.16{<=}x{<=}0.22) and SrZn{sub 1-x}Si{sub 1+x} with AlB{sub 2}-type (0.35{<=}x{<=}0.65) with a random distribution of Zn/Si atoms in the 2c site. For the Sr-Zn-Ge system, the homogeneity regions of the isotypic phases SrZn{sub 1-x}Ge{sub 1+x} with ZrBeSi-type (0{<=}x{<=}0.17) and AlB{sub 2}-type (0.32{<=}x{<=}0.56), respectively, have been determined. Whereas the germanide SrZn{sub 2+x}Ge{sub 2-x} (CeAl{sub 2}Ga{sub 2}-type) is characterized by a homogeneity region (0{<=}x{<=}0.5), the clathrate type-I phase Sr{sub 8}Zn{sub 8}Ge{sub 38} shows a point composition. - Graphical abstract: Phase equilibria of ternary compounds in the Sr-Zn-Si-system at 800 Degree-Sign C. Highlights: Black-Right-Pointing-Pointer Phase equilibria in the Sr-Zn-Si-system are established at 800 Degree-Sign C. Black-Right-Pointing-Pointer Phase equilibria in the Sr-Zn-Ge-system are established at 700 Degree-Sign C. Black-Right-Pointing-Pointer Crystal structures of the ternary compounds were confirmed by X-ray powder diffraction. Black-Right-Pointing-Pointer All ternary compounds except the clathrate-I in the Ge-system are characterized by a homogeneity region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Influence of particle size, cycling rate and temperature on the lithiation process of anatase TiO 2

The nature of a phase transition plays an important role in controlling the kinetics of reaction of an electrode material in a lithium-ion battery. The actual phase transition path can be affected by particle size and cycling rate. In this study, we investigated the phase transition process during the electrochemical Li intercalation of anatase TiO 2 as a function of particle size (25 nm and 100 nm), cycling rate (1C, 2C, 5C, 10C, 20C) and temperature (room temperature and 80 °C) by in situ synchrotron X-ray diffraction. The phase transition was found to be affected by the particle size: the 100 nm particles react simultaneously via a conventional nucleation and growth, i.e. two-phase, mechanism, while the 25 nm particles react sequentially via a two-phase mechanism. The Li miscibility gap decreases with increasing cycling rate, yet the phase separation was not suppressed even at a cycle rate of 20C. An increase in temperature from room temperature to 80 °C significantly improves the electrode's electrochemical performance despite undergoing a two-phase reaction. The failure to observe a continuous structural transition from tetragonal TiO 2 to orthorhombic Li 0.5 TiO 2 even at high rates and elevated temperature was attributed to the high energy barrier of a continuous phase transition path.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Azobenzene-based organic salts with ionic liquid and liquid crystalline properties

Two sets of new azobenzene-based bromide salts are synthesized, and their thermal photochromic properties are studied. Both sets are based on the imidazolium cation. The first set (1) features a symmetric biscation where two imidazolium head groups (Im) with different alkyl chains (Cn) are connected to a central azobenzene unit (Azo): [Azo(C1-Im-Cn) 2 ]; n = 6, 8, 10, 12, 14. The other one contains an n-alkyl-imidazolium cation (Cn-Im) bearing a terminal azobenzene unit (C1-Azo) substituted with an alkoxy chain (O-Cm) of either two (2) or six (3) carbon atoms: [C1-Azo-O-Cm-Im-Cn]; m = 2, n = 8, 10, 12 and m = 6, n = 8, 10, 12, 14, 16. For both cation classes, the influence of alkyl chains of varying length on the thermal phase behavior was investigated by differential scanning calorimetry (DSC) and polarizing optical microscopy (POM). For five compounds (Azo(-C1-Im-C12) 2 (1d), Azo(-C1-Im-C12) 2 (1e), C1-Azo-O-C2-Im-C10 (2b), C1-Azo-O-C2-Im-C12 (2c), and C1-Azo-O-C6-Im-C16 (3e)), the formation of a liquid crystalline phase was observed. The biscationic salts (1) are all comparatively high melting organic salts (180–240 °C), and only the two representatives with long alkylchains (C12 and C14) exhibit liquid crystallinity. The monocationic salts with an O–C2 bridge (2) melt between 140 and 170 °C depending on the alkyl chain length, but from an alkyl chain of 10 and more carbon atoms on they form a smectic A liquid crystalline phase. The representatives of the third set with a O–C6 bridge qualify as ionic liquids with melting points less than 100 °C. However, only the representative with a hexadecyl chain forms a liquid crystalline phase. Representative single crystals for all sets of cations could be grown that allowed for single crystal structure analysis. Together with small-angle X-ray scattering experiments they allow for a more detailed understanding of the thermal properties. As a result, through irradiation with UV-light (320–366 nm) all compounds undergo trans–cis isomerization, which reverses under visible light (440 nm).

36 MATERIALS SCIENCE↗