Projected Cost of Gallium Oxide Wafers from Edge-Defined Film-Fed Crystal Growth
Not Available
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
SEARCH · Engineering Papers
Results for “classical and quantum mechanics”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Tensile-stress effect on ferroelectric Barkhausen noise
Here, this study examines the effect of tensile stress on the ferroelectric properties of Pb(Zr 0.4 Ti 0.6 )O 3 thin film, with a focus on Barkhausen noise, observed for the first time under such conditions. Tensile stress significantly alters domain wall motions, affecting Barkhausen noise more than average polarization. Frequency analysis identifies grain boundaries as primary pinning sites, consistent across stress levels. A nonlinear relationship between stress, domain wall mobility, and polarization is found, where increased stress initially enhances pinning and polarization changes, but this effect diminishes at higher stress levels, indicating a shift in behavior.
36 MATERIALS SCIENCE↗
Exploring strongly correlated quantum spin systems with quantum computers
At inception, quantum annealing leveraged quantum mechanics for classical optimization tasks. However, as machine coherence increases, the realization of quantum spin systems has emerged as an even more fruitful application of this computational model. Alternatives to the standard gate model deserve exploration, to achieve useful quantum advantage via analog quantum computing. The recent demonstration of so-called coherent quantum annealing with 1,000s of qubits, further expands the potential for this hardware to explore quantum system dynamics where the effects of quantum fluctuations can be carefully controlled and observed directly. Implementing existing celebrated spin models—or in fact new and dedicated ones—into quantum annealers will lead to observation and detection of quantum phenomena not yet observed, or not visualized directly, in experimental physics laboratories. Rather than computing or simulating quantum systems, these quantum computers allow one to simply build quantum systems, and experiment on them in an uniquely controlled way, with characterization down to the constitutive degree of freedom. This provides an unprecedented opportunity for understanding the physics of quantum spin systems. Keywords: Theoretical physics currently abounds of interesting theoretical spin models to explore frustration, strongly correlated spins, spin liquids, fractionalized excitations, and topological matter. However enticing, such models are generally only weak proxies for the properties of actual materials. In quantum annealers these models could be realized and experimented upon. Moreover, many more realistic models of such materials could be realized in quantum annealers. Employed in this way, quantum annealers provide an extraordinary versatile platform to explore quantum effects that are hard to find, detect, and characterize in natural materials.
36 MATERIALS SCIENCE↗
Modernizing Mechatronics Course With Quantum Engineering
Mechatronics is the synergistic application of mechanics, electronics, control engineering, and computer science in the development of electromechanical products and systems, through integrated design. This paper proposes to extend the mechatronics course beyond traditional engineering topics, and to modernize the mechatronics instructions with complementary quantum engineering topics. With the recent rapid advances in quantum technologies such as quantum communications, sensing, computers, and algorithms, it is imperative to train the next generation of engineers and prepare them for their future careers in the ever-changing industry in such areas. Furthermore, due to such progress and advances in the fields associated with quantum mechanics, the integration of quantum technologies with classical mechanical systems will be inevitable both in terms of educational and technological standpoints in future. To address the educational needs of the future engineers in such areas of significant importance, quantum entanglement and quantum cryptography experiments, as two fundamental topics in quantum mechanics, are brought into the mechatronics course in an initiative that is reported in this paper. The integrated quantum and mechatronics topics also provides opportunities for open discussions on exploring the interface of quantum technologies and classical engineering systems, which can potentially push the engineering boundaries beyond classical possibilities by accessing the quantum advantages. An innovative online remote demonstration of such quantum experiments are developed and presented to the students. This course has been offered to undergraduate students once with successful results. The students were able to remotely access the experiments, perform the experiments and collect data. The successful result of such quantum experiments is also reflected in a course survey, presented in this paper, even though the quantum mechanics topics offered in this course are unfamiliar to engineering students and hence more challenging. The paper reports, and aims to promote, the integration of selected quantum technology topics with the mechatronics course for training engineering students in this rapidly growing area.
Ghazinejad, Maziar↗
Quantum mechanical closure of partial differential equations with symmetries
We develop a statistical framework for the dynamical closure of spatiotemporal dynamics governed by partial differential equations. Employing the mathematical framework of quantum mechanics to embed the original classical dynamics into a quantum mechanical representation, we use the space of quantum density operators to model the unresolved degrees of freedom of the original dynamics in a statistical sense, and the framework of quantum measurement to predict their contributions to the resolved dynamics. The embedded dynamics is discretized by a positivity preserving process, leading to a compressed representation that is invariant under the dynamical symmetries of the resolved dynamics. We present a data based formulation of the closure scheme and apply it to a closure problem for the shallow water equations. The numerical results demonstrate that our closure model can accurately predict the main features of the true dynamics, including for out of sample initial conditions.
Delay embedding↗
Effective field theories as Lagrange spaces
We present a formulation of scalar effective field theories in terms of the geometry of Lagrange spaces. The horizontal geometry of the Lagrange space generalizes the Riemannian geometry on the scalar field manifold, inducing a broad class of affine connections that can be used to covariantly express and simplify tree-level scattering amplitudes. Meanwhile, the vertical geometry of the Lagrange space characterizes the physical validity of the effective field theory, as a torsion component comprises strictly higher-point Wilson coefficients. Imposing analyticity, unitarity, and symmetry on the theory then constrains the signs and sizes of derivatives of the torsion component, implying that physical theories correspond to a special class of vertical geometry.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Dualities in One-Dimensional Quantum Lattice Models: Symmetric Hamiltonians and Matrix Product Operator Intertwiners
Not Available
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Improved Kelbg Potentials for Z > 1 and Application to Carbon Plasmas
In this work, we present a general form for the electron‐ion diffractive potential derived from the quantum pair density matrix and fit to the improved Kelbg potential for atomic numbers up to $Z = 54$. We apply classical molecular dynamics using the improved Kelbg potential for carbon with various forms of the Pauli potential to compute internal energies and pressures for hot, dense plasma conditions. Our results are compared to an equation of state model based on path integral Monte Carlo and density functional theory simulations to examine the extent to which the improved Kelbg potential reproduces the internal energy and pressure of carbon plasmas. The regions of validity for carbon agree generally with those derived previously for hydrogen once pressure ionization effects are incorporated. Based on our carbon results and previously published hydrogen studies, we discuss the general applicability and limitations of these potentials for equation of state studies in warm dense matter and high energy density plasmas.
general physics↗
Development and assessment of models for turbulent Rayleigh-Taylor mixing using the macroscopic forcing method
Reynolds-Averaged Navier Stokes (RANS) simulations are a popular method for designing ICF experiments, and accurate mixing models are crucial for these simulations to give good predictions. To this end, the present work seeks to demonstrate the Macroscopic Forcing Method (MFM) as a tool for both improving existing RANS models as well as assessing RANS model forms. First, MFM analysis from Lavacot et al. (Phys. Rev. Fluids, 2025) is used to develop the k–L–F model, an extension of the k–L model of Dimonte and Tipton (Phys. Fluids, 2006) that incorporates nonlocality through addition of a turbulent species flux transport equation. MFM is then applied to the k–L–F model along with the k–L and BHR–4 models to assess their forms and compare the model-implied eddy diffusivity moments to those measured from high-fidelity simulations. Furthermore, the analysis reveals that models incorporating nonlocality (k–L–F and BHR–4) match the high-fidelity simulation data better than purely local models (k–L), both in terms of mean fields and eddy diffusivity moments. However, all of the considered RANS models struggle to match temporal moments at high Atwood numbers, highlighting the importance of temporal nonlocality in these regimes and the need for additional improvement even among models incorporating nonlocality.
general physics↗
Determining Exact RANS Operators with the Macroscopic Forcing Method (Final Report)
This report contains a compilation of key results and findings from the ACT project “Determining Exact RANS Operators with the Macroscopic Forcing Method.” The Macroscopic Forcing Method (MFM), a numerical tool for determining closure operators, is used to measure eddy diffusivity moments in Rayleigh-Taylor (RT) instability. It is first applied to low-Atwood 2D RT instability; that work is then extended to 3D RT at different finite Atwood numbers. It is found that nonlocality is important for modeling the mean scalar transport closure operator in RT mixing. Additionally, work is done to improve the statistical convergence of MFM for chaotic problems like RT mixing.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Effect of grid-generated turbulence and initial conditions on Rayleigh-Taylor-driven mixing
The purpose of this subcontract is for LLNL to collaborate with the Georgia Institute of Technology (GaTech) to measure the effect of varying incoming kinetic energy on buoyancy-driven [Rayleigh-Taylor instability (RTI)] mixing.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
LLNL Response to DARPA RFI on Domestic Manufacturing of Emerging Quantum Sensors
Quantum sensing (QS) is an emerging and enabling field of science and technology with a range of approaches for different applications. It is not monolithic, and different technologies are in different stages of maturity.
general physics↗
SULI Intern Final Report: Computationally Investigating Hydrogen Thermo-Diffusion in Yttrium Hydride Using Multiscale Methods
The renaissance of nuclear energy has arrived, heralding an age of abundant inexpensive clean energy, and renewed space exploration. In nuclear-powered spacecraft and microreactors, safety and size are of utmost importance. Yttrium Hydride (YHx) is being researched for its utility as a neutron moderator in nuclear reactors; the hydrogen in YHx slows down neutrons, enabling a continuous nuclear reaction in the reactor. This has the benefit of allowing reactors to be more safe, compact, and efficient. The goal of this effort is to computationally predict the coefficient of temperature-dependent hydrogen diffusion within YHx, the Soret coefficient. This parameter is essential for determining the safe operating modes of YHx moderators. Zirconium Hydride (ZrHx) is used in the Training, Research, Isotopes, General Atomics (TRIGA) reactor, is the reference material for these calculations. In this work, nanoscale atomic modeling in the Vienna Ab initio Simulation Package (VASP) is combined with the mesoscale finite element phase-field module in the Multiphysics Object-Oriented Simulation Environment (MOOSE); this culminates in a new multiscale computational method to simulate Soret diffusion of hydrogen in YHx. This data is useful for predicting experimental outcomes. This workflow involves convergence testing followed by static, Nudged Elastic Band (NEB), Quasi-Harmonic Approximation (QHA), and Molecular Dynamics (MD) calculations - linked with phase field simulation. NEB simulates hydrogen migration, while QHA and MD predict temperature-dependent properties. The static calculations align with literature, and preliminary NEB and QHA calculations yield accurate results. Once the atomic calculations are complete, we will incorporate Electron Backscatter Diffraction (EBSD) images and VASP-generated parameters into the phase field module to simulate intra- and intergranular transport of hydrogen in ZrHx and YHx. Future research will extend our approach to fuel-moderator materials systems such as Uranium-Yttrium Hydride (U-YHx). This work contributes to the development of advanced nuclear energy solutions for space travel.
36 - MATERIALS SCIENCE↗
Spacetime quantum mechanics for bosonic and fermionic systems
We provide a Hilbert space approach to quantum mechanics where space and time are treated on an equal footing. Our approach replaces the standard dependence on an external classical time parameter with a spacetime-symmetric algebraic structure, thereby unifying the axioms that traditionally distinguish the treatment of spacelike and timelike separations. Standard quantum evolution can be recovered from timelike correlators, defined by means of a quantum action operator, a quantum version of the action of classical mechanics. The corresponding map also provides an alternative perspective on the path integral formulation that, in the case of fermions, does not require the use of Grassmann variables. In addition, the formalism can be interpreted in terms of generalized quantum states, codifying both the conventional information of a quantum system at a given time and its evolution. We show that these states are solutions to a quantum principle of stationary action grounded in timelike correlations and pseudo-entropies.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Semiclassical approach to atomic and molecular interactions
A general approach, combining quantum and classical mechanics, is used to determine the electron position and velocity distributions in atoms and atomic ions (positive and negative). The Hartree-Fock electronic wave functions and the classical central field approximation are used for evaluation of the dynamic properties of the localized electrons. The distributions, which are of fundamental importance in applications of the binary encounter approximation to description of atomic and ionic collissions, are obtained in the form of simple analytical expressions. The quantum-classical distributions of this work are compared with several other distributions in Ne, Ar, and Al atoms in the ground state.
Kunc, Joseph A.↗
Theoretical determination of chemical rate constants using novel time-dependent methods
The work completed within the grant period 10/1/91 through 12/31/93 falls primarily in the area of reaction dynamics using both quantum and classical mechanical methodologies. Essentially four projects have been completed and have been or are in preparation of being published. The majority of time was spent in the determination of reaction rate coefficients in the area of hydrocarbon fuel combustion reactions which are relevant to NASA's High Speed Research Program (HSRP). These reaction coefficients are important in the design of novel jet engines with low NOx emissions, which through a series of catalytic reactions contribute to the deterioration of the earth's ozone layer. A second area of research studied concerned the control of chemical reactivity using ultrashort (femtosecond) laser pulses. Recent advances in pulsed-laser technologies have opened up a vast new field to be investigated both experimentally and theoretically. The photodissociation of molecules adsorbed on surfaces using novel time-independent quantum mechanical methods was a third project. And finally, using state-of-the-art, high level ab initio electronic structure methods in conjunction with accurate quantum dynamical methods, the rovibrational energy levels of a triatomic molecule with two nonhydrogen atoms (HCN) were calculated to unprecedented levels of agreement between theory and experiment.
Dateo, Christopher E.↗
Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials
Availability of heat capacity as function of pressure and temperature is an essential prerequisite for development of a computational multiscale strategy capable to address the evolution of microstructure and energy release in advanced high energy density materials. In the case of 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) systems as two of the most studied energetic materials, there are substantial gaps in experimental data, with available heat capacities values distributed only in a region close to standard ambient conditions. In this study we demonstrate how these major experimental limitations can be addressed in the case of the RDX and HMX systems based on the combined use of classical and quantum mechanical calculations. We show that by considering ideal gas properties evaluated using quantum mechanical methods, and residual properties obtained from molecular simulations using fully flexible atomistic force field models, excellent agreement can be obtained for the predicted heat capacities to the most recent experimental values. An important advantage of the current computational methodology is that it allows evaluation of both constant-volume and constant-pressure heat capacities for a broad interval of temperatures and pressures, which encompasses solid and liquid phases conditions. In the case of the solid α and γ phases of RDX and the β phase of HMX, the predicted results follow closely both the available experimental data at standard ambient conditions and the results obtained using density functional theory calculations at high pressures, a regime where experimental data are not available. A perspective to expand the current methodology is also discussed.
36 MATERIALS SCIENCE↗
Density Functional Tight-Binding Simulations Reveal the Presence of Surface Defects on the Quartz (101)–Water Interface
Understanding the structure and reactivity of quartz–water interfaces is critical for numerous applications in the geological, environmental, and biological sciences. However, disagreements on the atomic-level structure of the interfaces between experiments and simulations are hampering our ability to predict the surface reactivity. Here, we used density functional tight-binding (DFTB)-based molecular dynamics to simulate a series of quartz (101) surfaces having different types and densities of surface defects in water and compared them with the structures determined by X-ray reflectivity measurements. The DFTB simulations are able to reproduce previous classical and quantum mechanical predictions of the pristine quartz (101)–water interface that disagree with experimental observations. To remedy this situation, a set of defective quartz surfaces having various surface silicon (Si) vacancies were built as indicated by recent experimental studies. We found that the rotation of surface [SiO 4 ] tetrahedra near Si vacancies can lead to outward displacements of Si atoms similar to those observed in the experiments. The presence of additional surface Si vacancies caused inward relaxations of terminal oxygens through the formation of hydrogen bonds. Finally, the overall results indicate that the quartz (101)–water interface may include a mixture of geminal (≡Si–(OH) 2 )- and vicinal (≡Si–OH)-type silanol groups together with the presence of surface Si vacancies.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗