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At least 1,585 records · Page 88

FY2022 Status Report: Cold Spray for Canister SCC Mitigation and Repair

This progress report describes work performed during FY22 at Sandia National Laboratories (SNL) to assess the corrosion performance of cold spray coatings to enable optimization of cold spray for the purposes of mitigation and/or repair of potentially susceptible regions, corrosion, or stress corrosion cracking (SCC) in austenitic stainless steel for spent nuclear fuel (SNF) storage. Of particular concern is SCC, by which a through-wall crack could potentially form in a canister outer wall over time intervals that may be shorter than possible dry storage times. In FY21, initial corrosion explorations of cold spray coating were evaluated and in FY22, an expanded set of cold spray coatings with in-depth analysis of post-exposure accelerated testing was explored. Additionally, relevant atmospheric exposure testing was carried out and initial results are presented herein. The corrosion attack from the accelerated testing and more realistic atmospheric exposures environments were compared to identify potentially deleterious factors for corrosion as well as help to understand the applicability of accelerated testing for cold spray optimization. This initial analysis will help to enable optimization of the corrosion resistance cold spray, one of the more promising coating and repair techniques, for potential application in an SNF environment. Learnings from both are summarized, and implications and future work are presented in this report.

36 MATERIALS SCIENCE↗

Control research in the NASA high-alpha technology program

NASA is conducting a focused technology program, known as the High-Angle-of-Attack Technology Program, to accelerate the development of flight-validated technology applicable to the design of fighters with superior stall and post-stall characteristics and agility. A carefully integrated effort is underway combining wind tunnel testing, analytical predictions, piloted simulation, and full-scale flight research. A modified F-18 aircraft has been extensively instrumented for use as the NASA High-Angle-of-Attack Research Vehicle used for flight verification of new methods and concepts. This program stresses the importance of providing improved aircraft control capabilities both by powered control (such as thrust-vectoring) and by innovative aerodynamic control concepts. The program is accomplishing extensive coordinated ground and flight testing to assess and improve available experimental and analytical methods and to develop new concepts for enhanced aerodynamics and for effective control, guidance, and cockpit displays essential for effective pilot utilization of the increased agility provided.

Gilbert, William P.↗

Irradiation creep measurement and microstructural analysis of chromium nitride–coated zirconium alloy using pressurized tubes

Environmental barrier coatings for Zr-based materials are currently under development to reduce oxidation and embrittlement in light-water reactors. Chromium nitride is one such candidate for this application, particularly as accident-tolerant fuel cladding. However, quantifying the impact of coatings on the irradiation-induced creep of zircaloy (Zry) is critical as this mechanism often exceeds thermal creep rates under light-water reactor operating conditions and can be a limiting design characteristic. Additionally, examining irradiation effects in the microstructure at the coating interface is key to understanding the compatibility of the material system. Here, to accelerate the experimental measurement of irradiation creep and microstructure evolution in CrN-Zry, compact, pressurized creep tubes were fabricated and irradiated in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory. Miniature, thin-walled rodlets fabricated from annealed Zr-Sn barstock were coated with CrN using physical vapor deposition (PVD) to nominal thicknesses of 4 and 8 μm. Coated and uncoated rodlet specimens were internally pressurized and welded, generating nominal circumferential hoop stresses of 0, 90, or 180 MPa under 300°C irradiation conditions. Twelve specimens were measured diametrically prior to irradiation using a low-cost, automated, contactless laser profilometer developed for this work. Specimens were irradiated in sealed capsules for one 25-day HFIR cycle, accumulating approximately 1.8 $\times$ 10 21 n/cm 2 fast fluence (E n > 10 MeV). The irradiated samples were retrieved and remeasured using the same profilometry system in a shielded hot cell facility. Irradiation creep between specimens was compared using standard statistical tests and showed that both thicknesses of CrN coating had a negligible effect on the irradiation creep strain of the Zry material. Microstructure characterization of pre- and post-irradiated CrN-Zry specimens showed minimal changes due to irradiation but did show a substantial O-rich region at the Zry-CrN interface.

36 MATERIALS SCIENCE↗

Three-fluid, three-dimensional magnetohydrodynamic solar wind model with eddy viscosity and turbulent resistivity

We have developed a three-fluid, three-dimensional magnetohydrodynamic solar wind model that incorporates turbulence transport, eddy viscosity, turbulent resistivity, and turbulent heating. The solar wind plasma is described as a system of co-moving solar wind protons, electrons, and interstellar pickup protons, with separate energy equations for each species. Numerical steady-state solutions of Reynolds-averaged solar wind equations coupled with turbulence transport equations for turbulence energy, cross helicity, and correlation length are obtained by the time relaxation method in the corotating with the Sun frame of reference in the region from 0.3 to 100 AU (but still inside the termination shock). The model equations include the effects of electron heat conduction, Coulomb collisions, photoionization of interstellar hydrogen atoms and their charge exchange with the solar wind protons, turbulence energy generation by pickup protons, and turbulent heating of solar wind protons and electrons. The turbulence transport model is based on the Reynolds decomposition and turbulence phenomenologies that describe the conversion of fluctuation energy into heat due to a turbulent cascade. In addition to using separate energy equations for the solar wind protons and electrons, a significant improvement over our previous work is that the turbulence model now uses an eddy viscosity approximation for the Reynolds stress tensor and the mean turbulent electric field. The approximation allows the turbulence model to account for driving of turbulence by large-scale velocity gradients. Using either a dipole approximation for the solar magnetic field or synoptic solar magnetograms from the Wilcox Solar Observatory for assigning boundary conditions at the coronal base, we apply the model to study the global structure of the solar wind and its three-dimensional properties, including embedded turbulence, heating, and acceleration throughout the heliosphere. The model results are compared with plasma and magnetic field observations on WIND, Ulysses, and Voyager 2 spacecraft.

79 ASTRONOMY AND ASTROPHYSICS↗

Corrosion resistance, chemistry, and mechanical aspects of Nitinol surfaces formed in hydrogen peroxide solutions

Ti oxides formed naturally on Nitinol surfaces are only a few nanometers thick. To increase their thickness, heat treatments are explored. The resulting surfaces exhibit poor resistance to pitting corrosion. As an alternative approach to accelerate surface oxidation and grow thicker oxides, the exposure of Nitinol to strong oxidizing H2O2 aqueous solutions (3 and 30%) for various periods of time was used. Using X-Ray Photoelectron Spectroscopy (XPS) and Auger spectroscopy, it was found that the surface layers with variable Ti (6–15 at %) and Ni (5–13 at %) contents and the thickness up to 100 nm without Ni-enriched interfaces could be formed. The response of the surface oxides to stress in superelastic regime of deformations depended on oxide thickness. In the corrosion studies performed in both strained and strain-free states using potentiodynamic and potentiostatic polarizations, the surfaces treated in H2O2 showed no pitting in corrosive solution that was assigned to higher chemical homogeneity of the surfaces free of secondary phases and inclusions that assist better biocompatibility of Nitinol medical devices. © 2012 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater 100B: 1490–1499, 2012

36 MATERIALS SCIENCE↗

Heterogeneous doping via nanoscale coating impacts the mechanics of Li intrusion in brittle solid electrolytes

Lithium dendrite intrusion in solid-state batteries limits fast charging and causes short-circuiting, yet the underlying regulating mechanisms are not well-understood. Here, in this work, we discover that heterogeneous Ag + doping dramatically affects lithium intrusion into Li 6.6 La 3 Zr 1.6 Ta 0.4 O 12 (LLZO), a brittle solid electrolyte. Nanoscale Ag + doping is achieved by thermally annealing a 3-nm-thick metallic coating on LLZO, inducing Ag–Li ion exchange and Ag diffusion into grains and grain boundaries. Density functional theory calculations and experimental characterization show negligible impact on the electronic properties and surface wettability from Ag + incorporation. Mechanically, nanoindentation experiments show a fivefold increase in the mechanical force required to fracture the surface Ag + -doped LLZO, indicating substantial doping-induced surface toughening. Operando microprobe scanning electron microscopy experiments show that the Ag + -doped LLZO surface exhibits improved lithium plating at >250 mA cm −2 and an electroplating diameter that is expanded by over fourfold, even under an extreme indentation stress of 3 GPa. This demonstrates enhanced defect tolerance in LLZO, rather than electronic or adhesion effects. Our study reveals a chemo-mechanical mechanism via surface heterogeneous doping, complementing present bulk design rules to minimize mechanical failures in solid-state batteries.

36 MATERIALS SCIENCE↗

A Database of Stress-Strain Properties Auto-generated from the Scientific Literature using ChemDataExtractor

Abstract There has been an ongoing need for information-rich databases in the mechanical-engineering domain to aid in data-driven materials science. To address the lack of suitable property databases, this study employs the latest version of the chemistry-aware natural-language-processing (NLP) toolkit, ChemDataExtractor, to automatically curate a comprehensive materials database of key stress-strain properties. The database contains information about materials and their cognate properties: ultimate tensile strength, yield strength, fracture strength, Young’s modulus, and ductility values. 720,308 data records were extracted from the scientific literature and organized into machine-readable databases formats. The extracted data have an overall precision, recall and F-score of 82.03%, 92.13% and 86.79%, respectively. The resulting database has been made publicly available, aiming to facilitate data-driven research and accelerate advancements within the mechanical-engineering domain.

Kumar, Pankaj↗

Anisotropic strength behavior of single-crystal TATB

High-rate strength behavior plays an important role in the shock initiation of high explosives, with plastic deformation serving to localize heat into hot spots and as a mechanochemical means to enhance reactivity. Recent simulations predict that detonation-like shocks produce highly reactive nanoscale shear bands in the layered crystalline explosive TATB (1,3,5-triamino-2,4,6-trinitrobenzene), but the thresholds leading to this response are poorly understood. We utilize molecular dynamics to simulate the high-rate compressive stress–strain response of TATB, with a focus on understanding flow behavior. Here, the dependence of strength on pressure and loading axis (crystal orientation) is explored. The deformation mechanisms fall broadly into two categories, with compression along crystal layers activating a buckling/twinning mode and compression normal to the layers producing nanoscale shear bands. Despite the complexity of the underlying mechanisms, the crystal exhibits relatively straightforward stress–strain curves. Most of the crystal orientations studied show rapid strain softening following the onset of yielding, which settles to a steady flow state. Trajectories are analyzed using five metrics for local states and structural order, but most of these metrics yield similar distributions for these deformation mechanisms. On the other hand, a recently proposed measure of intramolecular strain energy is found to most cleanly distinguish between these mechanisms, while also providing a plausible connection with mechanochemically accelerated decomposition kinetics. Localization of intramolecular strain energy is found to depend strongly on crystal orientation and pressure.

36 MATERIALS SCIENCE↗

Reconstructing the heavy resonance at hadron colliders

We investigate the method for constructing the invariant mass using the M{sub T2}-assisted on-shell (MAOS) approximation to the invisible particle momenta in the cascade decays of a new particle resonance produced at hadron colliders. We note that the MAOS reconstruction can be defined in several different ways, while keeping the efficiency of approximation at a similar level, and one of them provides a unique solution for each event. It is shown that the invariant mass distribution constructed with the MAOS momenta exhibits a peak at the heavy resonance mass, regardless of the chosen MAOS scheme and the detailed mass spectrum of the particles in the cascade. We stress that the MAOS invariant mass can be used as a clean signal of new particle resonance produced at the Large Hadron Collider, as well as a model-independent method to measure the masses of new particles involved in the event.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

THERMAL/STRUCTURAL ANALYSIS OF THE AXION QUANTUM METROLOGY CAVITY AND ITS COMPONENTS

This research was centered around maximizing the capability to cool dielectric material within a containment unit, or Photonic Band Gap (PBG) cavity, designed for detecting axion dark matter and identifying the unit’s thermal properties. There are multiple types of PBG cavities, but the latest version that axion researchers wish to use has been theorized to contain possible issues related to its thermal properties. Thermal conductivity is an issue with the dielectric material because it is made from alumina which is highly insulative. This is important since the research is being done in a cryogenic environment and the thermal noise affects the quantum bit used for detecting the axion to photon conversion process. Therefore, any improvements to this unit should be justified and implemented but are not entirely limited to thermal contact related aspects of PBG cavities. A prospect of using sapphire in place of alumina also exists, but this is a more expensive, less tested, and more elusive material to justify the creation of a full dielectric structure out of sapphire. Thermal aspects of the cavity were analyzed using finite element method (FEM) and an experiment designed to test different thermal joint materials. FEM was used to check the contraction of the cavity during cooling, the contact quality between the dielectric material and cavity wall, theheat flow rate through the assembly, and helps visualize the cavity’s reaction to different design changes. A simple comparison between thermal conductivity curves justified the usage of sapphire over alumina from a thermal property point of view. Thus, the method of experimentation had an additional dielectric material, sapphire, to test with and compare to alumina. The thermal test identified which material is best to use for a thermal joint but also simultaneously found the conductance of the joint and dielectric material as well as an estimate for what the temperature is inside the larger scale cavity since a thermometer cannot be placed inside the PBG when it cools. Initially, the cavity simulation was tested for structural deformation properties and stress distribution since it is made of copper which contracts heavily in comparison to most other materials. The reduction in volume of the cavity was less than anticipated which gave more room for a possible usage of a modified thermal joint for additional contact area and higher conductivity.

43 PARTICLE ACCELERATORS↗

Protection of the Queuosine Biosynthesis Enzyme QueF from Irreversible Oxidation by a Conserved Intramolecular Disulfide

QueF enzymes catalyze the nicotinamide adenine dinucleotide phosphate (NADPH)‐dependent reduction of the nitrile group of 7‐cyano‐7‐deazaguanine (preQ 0 ) to 7‐aminomethyl‐7‐deazaguanine (preQ 1 ) in the biosynthetic pathway to the tRNA modified nucleoside queuosine. The QueF‐catalyzed reaction involves the formation of a covalent thioimide intermediate with a conserved active site cysteine (Cys55) that is prone to oxidation in vivo under different conditions. Here, we report the crystal structure of a mutant of Bacillus subtilis QueF, which reveals an unanticipated intramolecular disulfide bond formed between the catalytically active Cys55 and a conserved Cys99 located near the active site. When compared to the substrate‐bound structure, this structure is more symmetric and exhibits major rearrangement of the loops responsible for substrate binding. It has been demonstrated that the disulfide does not play a catalytic role because mutation of Cys99 to Ala/Ser does not compromise enzyme activity. Inactivation of the wild‐type enzyme via peroxidation is reversible with thioredoxin, while such inactivation of the Cys99Ala/Ser mutants is irreversible. This is consistent with protection of Cys55 from irreversible oxidation by disulfide formation with Cys99. Conservation of the cysteine pair, and the reported in vivo interaction of QueF with the thioredoxin‐like hydroperoxide reductase AhpC in Escherichia coli suggest that regulation by the thioredoxin disulfide‐thiol exchange system may constitute a general protective mechanism of QueF from oxidative stress in vivo. Docking of QueF onto this enzyme complex sheds structural light on the mechanism of redox control and may inform future mutagenesis experiments. Support or Funding Information This project was supported by National Science Foundation grant CHE‐1309323 to D. Iwata‐Reuyl and M.A. Swairjo, National Institutes of Health (NIH) grant GM110588 to M.A. Swairjo and D. Iwata‐Reuyl, and NIH grant GM70641 to D. Iwata‐Reuyl. Use of the Stanford Synchrotron Radiation Lightsource (SSRL), Stanford Linear Accelerator Center National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE‐AC02‐76SF00515. The SSRL Structural Molecular Biology Program is supported by the Department of Energy Office of Biological and Environmental Research, by the NIH, and the National Institute of General Medical Sciences (NIGMS) (including grant P41GM103393). This abstract is from the Experimental Biology 2018 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Mohammad, Adeba↗

A Faster-Than-Real-Time Framework for Reliability-Oriented Simulation of PV Inverters

Physics-of-Failure (PoF) based reliability assessment for photovoltaic (PV) inverters requires long-duration electrical and electrothermal stress histories, yet generating such stress histories with high-fidelity switching models over year long mission profiles is computationally prohibitive. Conventional methods either sacrifice modeling fidelity for speed or require runtimes that are impractical for design iteration and uncertainty studies. To address this bottleneck, this paper presents a High-Performance Computing (HPC) based simulation frame work for faster-than-real-time reliability-oriented simulation. The proposed framework integrates the Average-to-Switching (A2S) method with parallel computing techniques to accelerate switching-level waveform reconstruction. We further introduce optimization strategies, including cluster merging and sensitivity based mission profile screening, to reduce the computational burden. Evaluated using real-world mission profile inputs and a MATLAB/Simulink switching-model reference, the framework reduces the simulation time for a one-year mission from an intractable multi-year duration to approximately 7.3 minutes while maintaining low waveform error. This acceleration provides a practical reliability-oriented simulation engine that can be coupled with component-specific aging models for subsequent PV inverter PoF assessment.

High-performance Computing↗

Reference respiratory waveforms by minimum jerk model analysis

Purpose: CyberKnife{sup ®} robotic surgery system has the ability to deliver radiation to a tumor subject to respiratory movements using Synchrony{sup ®} mode with less than 2 mm tracking accuracy. However, rapid and rough motion tracking causes mechanical tracking errors and puts mechanical stress on the robotic joint, leading to unexpected radiation delivery errors. During clinical treatment, patient respiratory motions are much more complicated, suggesting the need for patient-specific modeling of respiratory motion. The purpose of this study was to propose a novel method that provides a reference respiratory wave to enable smooth tracking for each patient. Methods: The minimum jerk model, which mathematically derives smoothness by means of jerk, or the third derivative of position and the derivative of acceleration with respect to time that is proportional to the time rate of force changed was introduced to model a patient-specific respiratory motion wave to provide smooth motion tracking using CyberKnife{sup ®}. To verify that patient-specific minimum jerk respiratory waves were being tracked smoothly by Synchrony{sup ®} mode, a tracking laser projection from CyberKnife{sup ®} was optically analyzed every 0.1 s using a webcam and a calibrated grid on a motion phantom whose motion was in accordance with three pattern waves (cosine, typical free-breathing, and minimum jerk theoretical wave models) for the clinically relevant superior–inferior directions from six volunteers assessed on the same node of the same isocentric plan. Results: Tracking discrepancy from the center of the grid to the beam projection was evaluated. The minimum jerk theoretical wave reduced the maximum-peak amplitude of radial tracking discrepancy compared with that of the waveforms modeled by cosine and typical free-breathing model by 22% and 35%, respectively, and provided smooth tracking for radial direction. Motion tracking constancy as indicated by radial tracking discrepancy affected by respiratory phase was improved in the minimum jerk theoretical model by 7.0% and 13% compared with that of the waveforms modeled by cosine and free-breathing model, respectively. Conclusions: The minimum jerk theoretical respiratory wave can achieve smooth tracking by CyberKnife{sup ®} and may provide patient-specific respiratory modeling, which may be useful for respiratory training and coaching, as well as quality assurance of the mechanical CyberKnife{sup ®} robotic trajectory.

60 APPLIED LIFE SCIENCES↗

Modeling Coupled Durability and Performance in Polymer-Electrolyte Fuel Cells: Membrane Effects

During operation, proton-exchange-membrane fuel cells (PEMFCs) are subjected to mechanical and chemical stressors that contribute to membrane degradation, performance loss, and eventual failure. Together, synergistic effects between mechanical and chemical degradation mechanisms lead to accelerated degradation. A physics-based model is developed to understand the synergistic effects of chemical and mechanical degradation and the coupled nature of performance and durability in PEMFCs. The model includes pinhole existence and growth in the membrane, which increases crossover of reactant gases as well as subsequent formation of chemical degradation agents that impact both transport and mechanical properties of the membrane. The fuel-cell model is fully coupled with a mechanical model to determine the stresses on the membrane and subsequent growth of pinholes during transient operation. Simulation results demonstrate pinhole growth under relative-humidity cycling and the resultant increased gas-crossover fluxes and decrease in polarization performance. Furthermore, the model results highlight nonlinearities and the importance of coupling mechanical and chemical degradation models in order to explain membrane degradation under various cycles, and serves as a foundation for examining coupled durability and performance.

25 ENERGY STORAGE↗

Fielding the magnetically applied pressure-shear technique on the Z accelerator (completion report for MRT 4519).

The recently developed Magnetically Applied Pressure-Shear (MAPS) experimental technique to measure material shear strength at high pressures on magneto-hydrodynamic (MHD) drive pulsed power platforms was fielded on August 16, 2013 on shot Z2544 utilizing hardware set A0283A. Several technical and engineering challenges were overcome in the process leading to the attempt to measure the dynamic strength of NNSA Ta at 50 GPa. The MAPS technique relies on the ability to apply an external magnetic field properly aligned and time correlated with the MHD pulse. The load design had to be modified to accommodate the external field coils and additional support was required to manage stresses from the pulsed magnets. Further, this represents the first time transverse velocity interferometry has been applied to diagnose a shot at Z. All subsystems performed well with only minor issues related to the new feed design which can be easily addressed by modifying the current pulse shape. Despite the success of each new component, the experiment failed to measure strength in the samples due to spallation failure, most likely in the diamond anvils. To address this issue, hydrocode simulations are being used to evaluate a modified design using LiF windows to minimize tension in the diamond and prevent spall. Another option to eliminate the diamond material from the experiment is also being investigated.

Alexander, C. Scott↗

Predicting the morphologies of γ' precipitates in cobalt-based superalloys

Cobalt-based alloys with γ/γ' microstructures have the potential to become the next generation of superalloys, but alloy compositions and processing steps must be optimized to improve coarsening, creep, and rafting behavior. While these behaviors are different than in nickel-based superalloys, alloy development can be accelerated by understanding the thermodynamic factors influencing microstructure evolution. In this work, we develop a phase field model informed by first-principles density functional theory and experimental data to predict the equilibrium shapes of Co-Al-W γ' precipitates. Three-dimensional simulations of single and multiple precipitates are performed to understand the effect of elastic and interfacial energy on coarsened and rafted microstructures; the elastic energy is dependent on the elastic stiffnesses, misfit strain, precipitate size, applied stress, and precipitate spatial distribution. We observe characteristic microstructures dependent on the type of applied stress that have the same γ' morphology and orientation seen in experiments, indicating that the elastic stresses arising from coherent γ/γ' interfaces are important for morphological evolution during creep. Here, the results also indicate that the narrow γ channels between γ' precipitates are energetically favored, and provide an explanation for the experimentally observed directional coarsening that occurs without any applied stress.

36 MATERIALS SCIENCE↗

Robust Unencapsulated Perovskite Solar Cells Protected by a Fluorinated Fullerene Electron Transporting Layer

The emergent perovskite photovoltaics technology faces challenges like the long-term durability combining moisture, thermal, and photo stresses that prevents them from competing with established technologies. In this work, we introduce a series of new fluorinated fullerenes as an electron-transporting layer (ETL) for robust perovskite photovoltaics that deliver a high power conversion efficiency of 21.27% with substantially improved durability against environmental stressing. The hydrophobic nature of the new fullerene protects the unencapsulated perovskite cell with stability over 1400 h in 85% relative humidity. Notably, the unencapsulated device maintained 80% of their original performance (T-80) after being immersed in water for over 10 min. Detailed characterizations suggest that the fluorinated fullerene can immobilize the cations in perovskites and passivate the surface traps. Therefore, the T-80 lifetime of the devices under constant illumination reached 1920 h. On the basis of the accelerated test, we estimate a lifetime approaching 10 years with encapsulation. The successful demonstration of the new ETL can stimulate further research and momentum for future photovoltaic technology development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Note: High-efficiency energy harvester using double-clamped piezoelectric beams

In this study, an improvement in energy conversion efficiency has been reported, which is realized by using a double-clamped piezoelectric beam, based on uniaxial stretching strain. The buckling mechanism is applied to maximize axial stress in the double-clamped beam. The voltage generated by using the double-clamped piezoelectric beam is higher than that generated by using other conventional structures, such as bending cantilevers coated/sandwiched with piezoelectric film, which is proven both theoretically and experimentally. The power generation efficiency is enhanced by further optimizing the double-clamped structure. The optimized high-efficiency energy harvester utilizing double-clamped piezoelectric beams generates a peak output power of 80 μW, under an acceleration of 0.1g.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗