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At least 199 records · Page 11

Analytic evaluation of two-center molecular integrals

By using the Fourier-transform technique, the explicit expressions for the one-electron - two-center overlap integrals of Slater-type atomic orbitals up to 3d are derived. The final expressions are analytic, simple, and independent of local coordinates. Furthermore, they do not contain the nonclosed-form of exponential integrals which were presented in expressions given in earlier work. It is shown that the two-electron - two-center Coulomb integrals, as well as the hybrid integrals, can simply be expressed in terms of these integrals. The numerical instability arising from the situation in which the exponents of the two orbitals are almost equal is discussed, and a solution for this problem based on a Taylor-series expansion of the integral is suggested.

Tai, H.

Tomographical transformation of Malvern spray measurements

A new method is described which directly transforms Malvern line-integral data into point measurements of the radial drop mean size distribution and liquid volume concentration distribution. The transformed results have been compared with experimental point measurements by photography and the phase/Doppler spray analyzer. The comparison reveals the relation between point measurements and line-of-sight measurements. Three kinds of nozzles were investigated. After tomographical transformation of the Malvern results the different structures of the spray are revealed. A newly derived formula simplifies the transformation procedure. This method provides a direct means to extend the applicability of the Malvern particle sizer and has the potential to be developed for use in unsymmetric sprays.

Zhu, H. M.

Numerical integration of the gasdynamic equations

The gasdynamic equations are transformed to new coordinates based on particle paths and an appropriate set of characteristics. The numerical integration of the transformed equations is accomplished by a scheme which is accurate, rapidly convergent, and free from shock oscillations. Complete flow solutions are presented in graphical form for several cases.

Chong, T. H.

An initial value method for the Ambarzumian integral equation.

It is shown that a general class of nonlinear integral equations may be transformed into a Cauchy system. That this leads to an effective numerical scheme is demonstrated by solving the Ambarzumian integral equation. The new method does not involve successive approximations or series expansions.

Buell, J.

Sample data effects of high-pass filters

Four mathematical models of linear first and second order high pass washout filters were analyzed. These models were Euler's Integration, Zero-Order Hold, Bilinear Transformation, and Second-Order Adams-Bashforth Integration. Bode responses for each model at various sample rates were compared to the continuous filter response. Higher sample rates produced Bode responses approaching the continuous response and the Bilinear Transformation model produced the best responses over the frequency spectrum and sample rates. Pole location analysis of each model in the z-plane showed the Bilinear Transformation and Zero-Order Hold models gave stable poles regardless of time step size, whereas the other models did not display stable poles. A near constant gain error over the entire frequency spectrum was discovered in the Zero-Order Hold cases and a correction gain was calculated for the first-order high-pass filter case.

Chin, D. O.

On the general theory of thin airfoils for nonuniform motion

General thin-airfoil theory for a compressible fluid is formulated as boundary problem for the velocity potential, without recourse to the theory of vortex motion. On the basis of this formulation the integral equation of lifting-surface theory for an incompressible fluid is derived with the chordwise component of the fluid velocity at the airfoil as the function to be determined. It is shown how by integration by parts this integral equation can be transformed into the Biot-Savart theorem. A clarification is gained regarding the use of principal value definitions for the integral which occur. The integral equation of lifting-surface theory is used a s the starting point for the establishment of a theory for the nonstationary airfoil which is a generalization of lifting-line theory for the stationary airfoil and which might be called "lifting-strip" theory. Explicit expressions are given for section lift and section moment in terms of the circulation function, which for any given wing deflection is to be determined from an integral equation which is of the type of the equation of lifting-line theory. The results obtained are for airfoils of uniform chord. They can be extended to tapered airfoils. One of the main uses of the results should be that they furnish a practical means for the analysis of the aerodynamic span effect in the problem of wing flutter. The range of applicability of "lifting-strip" theory is the same as that of lifting-line theory so that its results may be applied to airfoils with aspect ratios as low as three.

BIBLIOGRAPHY-WINGS

DRS: Derivational Reasoning System

The high reliability requirements for airborne systems requires fault-tolerant architectures to address failures in the presence of physical faults, and the elimination of design flaws during the specification and validation phase of the design cycle. Although much progress has been made in developing methods to address physical faults, design flaws remain a serious problem. Formal methods provides a mathematical basis for removing design flaws from digital systems. DRS (Derivational Reasoning System) is a formal design tool based on advanced research in mathematical modeling and formal synthesis. The system implements a basic design algebra for synthesizing digital circuit descriptions from high level functional specifications. DRS incorporates an executable specification language, a set of correctness preserving transformations, verification interface, and a logic synthesis interface, making it a powerful tool for realizing hardware from abstract specifications. DRS integrates recent advances in transformational reasoning, automated theorem proving and high-level CAD synthesis systems in order to provide enhanced reliability in designs with reduced time and cost.

Bose, Bhaskar

Dynamic STEM-EELS for single-atom and defect measurement during electron beam transformations

This study introduces the integration of dynamic computer vision–enabled imaging with electron energy loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). This approach involves real-time discovery and analysis of atomic structures as they form, allowing us to observe the evolution of material properties at the atomic level, capturing transient states traditional techniques often miss. Rapid object detection and action system enhances the efficiency and accuracy of STEM-EELS by autonomously identifying and targeting only areas of interest. This machine learning (ML)–based approach differs from classical ML in that it must be executed on the fly, not using static data. We apply this technology to V-doped MoS 2 , uncovering insights into defect formation and evolution under electron beam exposure. This approach opens uncharted avenues for exploring and characterizing materials in dynamic states, offering a pathway to increase our understanding of dynamic phenomena in materials under thermal, chemical, and beam stimuli.

47 OTHER INSTRUMENTATION

A finite element: Boundary integral method for electromagnetic scattering

A method that combines the finite element and boundary integral techniques for the numerical solution of electromagnetic scattering problems is presented. The finite element method is well known for requiring a low order storage and for its capability to model inhomogeneous structures. Of particular emphasis in this work is the reduction of the storage requirement by terminating the finite element mesh on a boundary in a fashion which renders the boundary integrals in convolutional form. The fast Fourier transform is then used to evaluate these integrals in a conjugate gradient solver, without a need to generate the actual matrix. This method has a marked advantage over traditional integral equation approaches with respect to the storage requirement of highly inhomogeneous structures. Rectangular, circular, and ogival mesh termination boundaries are examined for two-dimensional scattering. In the case of axially symmetric structures, the boundary integral matrix storage is reduced by exploiting matrix symmetries and solving the resulting system via the conjugate gradient method. In each case several results are presented for various scatterers aimed at validating the method and providing an assessment of its capabilities. Important in methods incorporating boundary integral equations is the issue of internal resonance. A method is implemented for their removal, and is shown to be effective in the two-dimensional and three-dimensional applications.

Collins, J. D.

The rotational motion of an earth orbiting gyroscope according to the Einstein theory of general relativity

The classical Poisson equations of rotational motion are used to study the attitude motions of an earth orbiting, rapidly spinning gyroscope perturbed by the effects of general relativity (Einstein theory). The center of mass of the gyroscope is assumed to move about a rotating oblate earth in an evolving elliptic orbit which includes all first-order oblateness effects produced by the earth. A method of averaging is used to obtain a transformation of variables, for the nonresonance case, which significantly simplifies the Poisson differential equations of motion of the gyroscope. Long-term solutions are obtained by an exact analytical integration of the simplified transformed equations. These solutions may be used to predict both the orientation of the gyroscope and the motion of its rotational angular momentum vector as viewed from its center of mass. The results are valid for all eccentricities and all inclinations not near the critical inclination.

Hoots, F. R.

The fractional Fourier transform and applications

This paper describes the 'fractional Fourier transform', which admits computation by an algorithm that has complexity proportional to the fast Fourier transform algorithm. Whereas the discrete Fourier transform (DFT) is based on integral roots of unity e exp -2(pi)i/n, the fractional Fourier transform is based on fractional roots of unity e exp -2(pi)i(alpha), where alpha is arbitrary. The fractional Fourier transform and the corresponding fast algorithm are useful for such applications as computing DFTs of sequences with prime lengths, computing DFTs of sparse sequences, analyzing sequences with noninteger periodicities, performing high-resolution trigonometric interpolation, detecting lines in noisy images, and detecting signals with linearly drifting frequencies. In many cases, the resulting algorithms are faster by arbitrarily large factors than conventional techniques.

Bailey, David H.

Unsteady subsonic and supersonic potential aerodynamics for complex configurations

A recently developed general theory for unsteady compressible potential fluid dynamics for complex-configuration aircraft is reviewed. The method is based on a combination of the following techniques: Green's function method (to transform the differential equation into an integral differential-delay equation), finite element method (to transform the equation into a set of differential-delay equations in time), and the Laplace transform method (to transform the differential-delay equations into algebraic equations).

Morino, L.

Quadrature Based Neural Network Learning of Stochastic Hamiltonian Systems

Hamiltonian Neural Networks (HNNs) provide structure-preserving learning of Hamiltonian systems. In this paper, we extend HNNs to structure-preserving inversion of stochastic Hamiltonian systems (SHSs) from observational data. We propose the quadrature-based models according to the integral form of the SHSs’ solutions, where we denoise the loss-by-moment calculations of the solutions. The integral pattern of the models transforms the source of the essential learning error from the discrepancy between the modified Hamiltonian and the true Hamiltonian in the classical HNN models into that between the integrals and their quadrature approximations. This transforms the challenging task of deriving the relation between the modified and the true Hamiltonians from the (stochastic) Hamilton–Jacobi PDEs, into the one that only requires invoking results from the numerical quadrature theory. Meanwhile, denoising via moments calculations gives a simpler data fitting method than, e.g., via probability density fitting, which may imply better generalization ability in certain circumstances. Numerical experiments validate the proposed learning strategy on several concrete Hamiltonian systems. The experimental results show that both the learned Hamiltonian function and the predicted solution of our quadrature-based model are more accurate than that of the corrected symplectic HNN method on a harmonic oscillator, and the three-point Gaussian quadrature-based model produces higher accuracy in long-time prediction than the Kramers–Moyal method and the numerics-informed likelihood method on the stochastic Kubo oscillator as well as other two stochastic systems with non-polynomial Hamiltonian functions. Moreover, the Hamiltonian learning error εH arising from the Gaussian quadrature-based model is lower than that from Simpson’s quadrature-based model. These demonstrate the superiority of our approach in learning accuracy and long-time prediction ability compared to certain existing methods and exhibit its potential to improve learning accuracy via applying precise quadrature formulae.

Mathematics

On some problems in a theory of thermally and mechanically interacting continuous media

Using a linearized theory of thermally and mechanically interacting mixture of linear elastic solid and viscous fluid, we derive a fundamental relation in an integral form called a reciprocity relation. This reciprocity relation relates the solution of one initial-boundary value problem with a given set of initial and boundary data to the solution of a second initial-boundary value problem corresponding to a different initial and boundary data for a given interacting mixture. From this general integral relation, reciprocity relations are derived for a heat-conducting linear elastic solid, and for a heat-conducting viscous fluid. An initial-boundary value problem is posed and solved for the mixture of linear elastic solid and viscous fluid. With the aid of the Laplace transform and the contour integration, a real integral representation for the displacement of the solid constituent is obtained as one of the principal results of the analysis.

Lee, Y. M.

A parallel VLSI architecture for a digital filter using a number theoretic transform

The advantages of a very large scalee integration (VLSI) architecture for implementing a digital filter using fermat number transforms (FNT) are the following: It requires no multiplication. Only additions and bit rotations are needed. It alleviates the usual dynamic range limitation for long sequence FNT's. It utilizes the FNT and inverse FNT circuits 100% of the time. The lengths of the input data and filter sequences can be arbitraty and different. It is regular, simple, and expandable, and as a consequence suitable for VLSI implementation.

Truong, T. K.

SIREN: Scaling Ion-Traps by REquiring iNnovative Heterogenous Integration

The SIREN (Scaling Ion Traps by Requiring iNnovative heterogenous integration) project explores the feasibility of heterogeneous integration (HI) as a transformative approach to scaling ion traps, a critical technology for advancing quantum computers and atomic clocks. Traditional ion trap architectures face significant challenges in scalability due to limitations in optical access, fabrication techniques, and material constraints. SIREN addresses these challenges by leveraging HI, which combines different materials and fabrication processes to create more complex and efficient ion trap structures. HI integrated structures can be manufactured without compromising the process to maintain compatibility to ion traps. This project focuses on integrating a separately fabricated waveguide with a fully functional ion trap. The respective alignment between the pieces needs to be accurate to less than 2 µm to ensure that the light from the waveguide can overlap with the trapping region. The fine alignment must also be maintained through an ultra-high vacuum bake, a critical step in preparing an ion trap experiment. The project's outcomes suggest that heterogeneous integration is a promising pathway for overcoming current scalability barriers, paving the way for the next generation of quantum technologies. SIREN's findings contribute significantly to the field, offering a scalable solution that could accelerate the development of practical quantum computers and highly accurate atomic clocks.

42 ENGINEERING

Future foundries: A convergent manufacturing platform

This article introduces the Future Foundries platform developed at Oak Ridge National Laboratory, a first-generation research system designed to demonstrate convergent manufacturing. Convergent manufacturing brings together additive, subtractive, and transformative processes in a digitally interconnected environment to enable end-to-end production workflows. By linking traditionally discrete steps, convergent platforms accelerate production, improve repeatability, and support high-mix, low-volume manufacturing. The Future Foundries platform exemplifies this vision in practice by combining four modular, vendor-agnostic process cells that include robotic WAAM, induction heating, optical metrology, and machining, coordinated through an automated pallet handler and a ROS 2-based digital thread. This architecture provides the flexibility and scalability needed for agile production in small and medium-sized manufacturing enterprises and for field deployable manufacturing. Two case studies illustrate the platform’s capabilities. The first presents an integrated workflow for fabricating, transforming, and repairing critical replacement components, showing how consolidated thermal, additive, inspection, and machining operations reduce manual part handling and streamline process flow. The second case study highlights coordinated multi-part production enabled by automated pallet logistics and multi-cell scheduling. Together, these examples showcase convergent manufacturing as a practical and scalable strategy for strengthening domestic casting and forging capacity, improving supply-chain resilience, and enabling rapid, adaptable production of mission-critical components.

Convergent manufacturing