Quantum effects in elastic molecular scattering.
Quantum effects in elastic scattering of atoms and molecules, noting classical treatment
MOLECULAR COLLISION↗
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Calculations of the surface tensions of liquid metals
The understanding of the surface tension of liquid metals and alloys from as close to first principles as possible is discussed. The two ingredients which are combined in these calculations are: the electron theory of metals, and the classical theory of liquids, as worked out within the framework of statistical mechanics. The results are a new theory of surface tensions and surface density profiles from knowledge purely of the bulk properties of the coexisting liquid and vapor phases. It is found that the method works well for the pure liquid metals on which it was tested; work is extended to mixtures of liquid metals, interfaces between immiscible liquid metals, and to the temperature derivative of the surface tension.
Stroud, D. G.↗
Some aspects of metallic ion chemistry and dynamics in the mesosphere and thermosphere
The relationship between the formation of sporadic layers of metallic ion and the dumping of these ions into the upper mesosphere is discussed in terms of the tidal wind, classical (i.e., windshear) and other more complex, perhaps highly nonlinear layer formation mechanisms, and a possible circulation mechanism for these ions. Optical, incoherent scatter radar, rocket, and satellite derived evidence for various layer formation mechanisms and for the metallic ion circulation system is reviewed. The results of simple one dimensional numerical model calculations of sporadic E and intermediate layer formation are presented along with suggestions for more advanced models of intense or blanketing sporadic E. The flux of metallic ions dumped by the tidal wind system into the mesosphere is estimated and compared with estimates of total particle flux of meteoric origin. Possible effects of the metallic ion flux and of meteoric dust on D region ion chemistry are discussed.
Mathews, J. D.↗
Virtual Prototyping for Carbon Nanotubes and Their Compositions
Carbon nanotubes (CNT) are of interest as constituents-reinforcements for composites, probes for scanning microscopy, quantum wires for electronics, and building blocks for nanomachinery. Their small size makes direct experimental measurements difficult. Therefore, the critical answers about their properties should be obtained based on adequate modeling, virtual prototyping, using the methods of classical molecular dynamic (MD), in combination with the analytical methods and continuum mechanics.
Yakobson, Boris I.↗
Quantum Mechanical Study of Nanoscale MOSFET
The steady state characteristics of MOSFETS that are of practical Interest are the drive current, off-current, dope of drain current versus drain voltage, and threshold voltage. In this section, we show that quantum mechanical simulations yield significantly different results from drift-diffusion based methods. These differences arise because of the following quantum mechanical features: (I) polysilicon gate depletion in a manner opposite to the classical case (II) dependence of the resonant levels in the channel on the gate voltage, (III) tunneling of charge across the gate oxide and from source to drain, (IV) quasi-ballistic flow of electrons. Conclusions dI/dV versus V does not increase in a manner commensurate with the increase in number of subbands. - The increase in dI/dV with bias is much smaller then the increase in the number of subbands - a consequence of bragg reflection. Our calculations show an increase in transmission with length of contact, as seen in experiments. It is desirable for molecular electronics applications to have a small contact area, yet large coupling. In this case, the circumferential dependence of the nanotube wave function dictates: - Transmission in armchair tubes saturates around unity - Transmission in zigzag tubes saturates at two.
Svizhenko, Alexei↗
Quantum Computation: Entangling with the Future
Commercial applications of quantum computation have become viable due to the rapid progress of the field in the recent years. Efficient quantum algorithms are discovered to cope with the most challenging real-world problems that are too hard for classical computers. Manufactured quantum hardware has reached unprecedented precision and controllability, enabling fault-tolerant quantum computation. Here, I give a brief introduction on what principles in quantum mechanics promise its unparalleled computational power. I will discuss several important quantum algorithms that achieve exponential or polynomial speedup over any classical algorithm. Building a quantum computer is a daunting task, and I will talk about the criteria and various implementations of quantum computers. I conclude the talk with near-future commercial applications of a quantum computer.
Jiang, Zhang↗
Hierarchical Multiscale Process Modeling of A Textile Composite Y-Joint for the Aurora D8 Aircraft
Woven polymer matrix composites (PMCs) are widely used in aerospace applications for their favorable specific properties. However, the behavior of the inter- and intra-tow matrix during manufacturing of woven PMCs is difficult to isolate experimentally due to geometric and processing complexities. Classical closed-form homogenization approaches allow for composite thermos-chemo-mechanical properties to be characterized at any fiber volume fraction. In this work, virtual curing is applied to the inter- and intra-tow matrix materials of a plain weave repeating unit cell (RUC). Thermo-chemo-mechanical property evolution within the tows is calculated using the Concentric Cylinder Model (CCM) and the Rule of Mixtures (ROM). Curing is implemented through user-written subroutines within the commercial finite element method software Abaqus. Virtual curing results are compared with those from a linear-elastic thermal cool down simulation in Abaqus. Results indicate that tow property evolution during curing has a non-negligible effect on the final stress state.
curing↗
Softening the Gap between Wöhler and Paris – New Approaches for Fatigue Analysis –
Fatigue analysis tools can vary across industries. For example, automotive engineers often use the Wöhler (S-N) approach to design for safe-life, while aerospace engineers prioritize damage tolerance and inspection intervals, relying instead on crack growth models such as Paris’ law. Although both approaches may deal with the control of cracks in similar materials, their analysis tools and material characterizations are fundamentally distinct. This divide mirrors the classic split between stress-based strength analysis and linear elastic fracture mechanics. However, modern nonlinear models that incorporate material softening, such as cohesive laws, blur this boundary and capture fracture behaviors across scales. This presentation describes the CF23 fatigue model, which uses cohesive softening to link S-N crack initiation with crack propagation rates. CF23 spans the full fatigue spectrum, from initial propagation transients to steady-state growth and threshold conditions, offering a unified framework that bridges Wöhler and Paris-based methodologies. Example applications include fatigue crack propagation transients in adhesive interfaces and skin/stiffener separation.
cohesive elements↗
Application of the GRC Stirling Convertor System Dynamic Model
The GRC Stirling Convertor System Dynamic Model (SDM) has been developed to simulate dynamic performance of power systems incorporating free-piston Stirling convertors. This paper discusses its use in evaluating system dynamics and other systems concerns. Detailed examples are provided showing the use of the model in evaluation of off-nominal operating conditions. The many degrees of freedom in both the mechanical and electrical domains inherent in the Stirling convertor and the nonlinear dynamics make simulation an attractive analysis tool in conjunction with classical analysis. Application of SDM in studying the relationship of the size of the resonant circuit quality factor (commonly referred to as Q) in the various resonant mechanical and electrical sub-systems is discussed.
Regan, Timothy F.↗
Pocketing mechanics of SRM nozzle liner
A systems approach was adopted to study the pocketing phenomena on a solid rocket nozzle liner. The classical thermoelastic analysis was used to identify marginally strained regions on the composite liner erosion surface and at a depth coincident with the peak value of the across ply coefficient of thermal expansion. A failure criterion was introduced which included a thermal term and permitted failure assessment over the charred liner. The method was verified by satisfactory application to a reported related experiment. Liner pocketing mechanism was attributed to very localized material degradation caused during manufacturing process either by reduction of fiber strength and/or by concentration of resin volume fraction. Pocketing scenario over the degraged material was constructed with supporting formulation to predict size of fissures with respect to degraded material size and location in the liner and with burn time. Sensitivities of liner material parameters were determined to influence test programs designed to update mechanical data base of carbon cloth phenolic over the char temperature range.
Verderaime, V. S.↗
Variation of the transmembrane potential level as a basic mechanism of mitosis control
Mitosis control assuming existence of functional relationship between potential level and mitotic activity, using classical membrane potential theory
Cone, C. D., Jr.↗
Dual-frequency bistatic-radar investigations of the moon with Apollos 14 and 15.
Simultaneous 13- and 116-cm wavelength radio transmissions from the Apollo 14 and 15 spacecraft were received on the earth after reflection from the lunar surface. The received data were processed to obtain complete polarization and power spectra of the echo signal; the ellipticity, orientation, and magnitude of the deterministically polarized part were obtained as a function of frequency. The polarized parts of the echo spectra were then reduced according to the theory of quasi-specular scattering from a gently undulating surface. The unpolarized portions of the echo spectra were associated with a diffuse scattering mechanism. Within Mare Serenitatis and Oceanus Procellarum, the 13-cm data follow a classical Fresnel reflection curve corresponding to relative dielectric constant epsilon = 3.1 plus or minus 0.1. Over most of these same areas, the 116-cm data are consistent with this value of relative dielectric constant. In some areas, however, notably between Reiner and Hevelius, there are marked deviations from the reflectivities predicted for epsilon = 3.1. These results cannot be explained on the basis of simple models employing contiguous, semiinfinite, dielectric interfaces.
Tyler, G. L.↗
Analysis of the development of dynamic stall based on oscillating airfoil experiments
The effects of dynamic stall on airfoils oscillating in pitch were investigated by experimentally determining the viscous and inviscid characteristics of the airflow on the NACA 0012 airfoil and on several leading-edge modifications. The test parameters included a wide range of frequencies, Reynolds numbers, and amplitudes-of-oscillation. Three distinct types of separation development were observed within the boundary layer, each leading to classical dynamic stall. The NACA 0012 airfoil is shown to stall by the mechanism of abrupt turbulent leading-edge separation. A detailed step-by-step analysis of the events leading to dynamic stall, and of the results of the stall process, is presented for each of these three types of stall. Techniques for flow analysis in the dynamic stall environment are discussed. A method is presented that reduces most of the oscillating airfoil normal force and pitching-moment data to a single curve, independent of frequency or Reynolds number.
Carr, L. W.↗
Application of Ritz vectors for dynamic analysis of large structures
The use of an orthogonal set of specially selected Ritz vectors is shown to be very effective in reducing the cost of dynamic analysis by modal superposition. Several mechanical structures are examined, and the Ritz vector approach is compared to the classical eigenvector approach on the basis of cost, accuracy and elapsed analysis (throughput) time. Mathematical proof of the completeness of orthogonal Ritz vectors is provided for the case of a positive definite mass matrix and a symmetric stiffness matrix.
Arnold, R. R.↗
The physics of charge separation preceding lightning strokes in thunderclouds
The physics of charge separation preceding lightning strokes in thunderclouds is presented by three types of arguments: An explanation is given for the aggregation of electrical charges of like sign overcoming Coulomb repulsion by attraction due to exchange interaction. The latter is well known in quantum mechanics from the theories of the nuclear bond and the covalent bond. A classical electrostatic model of charge balls of segregated positive and negative charges in the thundercloud is presented. These charge balls can only be maintained in temporarily stable locations by a containing vortex. Because they will be of different sizes and masses, they will stabilize at different altitudes when drag forces are included with the given electrostatic force. The question of how the charges become concentrated again after lightning discharges is approached by means of the collisional Boltzmann transport equation to explain quasi-periodic recharging. It is shown that solutions cannot be separable in both position and time if they are to represent aggregation.
Kyrala, Ali↗
The wave function and minimum uncertainty function of the bound quadratic Hamiltonian system
The bound quadratic Hamiltonian system is analyzed explicitly on the basis of quantum mechanics. We have derived the invariant quantity with an auxiliary equation as the classical equation of motion. With the use of this invariant it can be determined whether or not the system is bound. In bound system we have evaluated the exact eigenfunction and minimum uncertainty function through unitary transformation.
Yeon, Kyu Hwang↗
Simplified Micromechanics of Plain Weave Composites
A micromechanics based methodology to simulate the complete hygro-thermomechanical behavior of plain weave composites is developed. This methodology is based on micromechanics and the classical laminate theory. The methodology predicts a complete set of thermal, hygral and mechanical properties of plain woven composites, generates necessary data for use in a finite element structural analysis, and predicts stresses all the way from the laminate to the constituent level. This methodology is used in conjunction with a composite mechanics code to analyze and predict the properties/response of a generic graphite/epoxy woven textile composite and a plain weave ceramic composite. The fiber architecture, including the fiber waviness and fiber end distributions through the thickness, is properly accounted for. Predicted results compare reasonably well with those from detailed three-dimensional finite element analyses as well as available experimental data. However, the main advantage of the proposed methodology is its high computational efficiency as compared with three-dimensional finite element analyses.
Mital, Subodh K.↗
High-Performance Computing Optimization for Aladyn – Adaptive Neural Network Molecular Dynamics Mini-Application
This report provides a description and performance evaluation of the optimization techniques for high performance computing (HPC) implementation of the open source Computational Materials mini-application Aladyn (https://github.com/nasa/aladyn). Aladyn is a basic molecular dynamics code written in FORTRAN 2003, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. While achieving orders of magnitude faster computational performance than DFT, the ANN-based approach was still very computationally demanding compared to the conventional approach of using empirically fitted energy functions. After its initial development, Aladyn was evaluated and optimized by experts at the NASA Advanced Supercomputing (NAS) division to exploit modern supercomputer architectures. The code has been optimized for execution on multicore central processing units (CPUs), including Intel® Skylake microarchitecture, and on graphic accelerators, such as Nvidia® V100 graphic processing units (GPUs), using Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) programming interfaces. The optimization achieved a speedup of 4.7 times the baseline version on CPU performance and an additional 2.4 times on CPU+GPU performance. Atomistic computer simulations are a fundamental tool in materials research to model material properties form physics-based first principles. Atomic interaction, governed by Quantum Mechanics (QM) require sophisticated and highly computationally demanding mathematical models to calculate [1]. Classical methods use approximate functional forms, empirically fitted through a set of variable parameters to emulate atomic energies as direct functions of atomic coordinates [2]. While empirical potentials are computationally much simpler, allowing simulations of large-scale systems of up to a trillion (1012) atoms [3], they are substantially less accurate compared to quantum calculations and applicable only to very specific atomic configurations or predefined crystallographic phases. A recently suggested approach is to use heuristic machine learning methods [4], such as those based on Adaptive Neural Networks (ANNs) to predict atomic energies, after being trained on a sufficiently large database of QM-calculated structures [5,6]. This approach reduces significantly the computational complexity, allowing for simulations of orders of magnitude larger systems compared to QM-based methods without compromising accuracy. Still, compared to classical methods using empirical energy functions, ANN methods remain two- to three orders of magnitude more computationally demanding. Hence, the computational cost of simulations, together with the need for extensive training of ANNs, still makes the practical implementation of ANN-based methods quite challenging. The purpose of the Aladyn mini-application software [7], available as open source at https://github.com/nasa/aladyn, is to be a testbed for exploring possible optimization strategies to develop highly scalable parallel algorithms for ANN-based atomistic simulations. Aladyn is aimed at utilizing the architecture of the high-end modern highperformance computing (HPC) hardware based on multicore central processing units (CPUs) equipped with graphic processing unit (GPU) accelerators. Specifically, the goal is to optimize the performance on a single HPC compute node, before implementing scaling to multi-node parallelization using message passing interface (MPI). At the same time, the open source code of Aladyn can serve as a training model for students and professors in academia.
Yamakov, Vesselin I.↗