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At least 973 records · Page 54

Reentry-Vehicle Shape Optimization Using a Cartesian Adjoint Method and CAD Geometry

A DJOINT solutions of the governing flow equations are becoming increasingly important for the development of efficient analysis and optimization algorithms. A well-known use of the adjoint method is gradient-based shape. Given an objective function that defines some measure of performance, such as the lift and drag functionals, its gradient is computed at a cost that is essentially independent of the number of design variables (e.g., geometric parameters that control the shape). Classic aerodynamic applications of gradient-based optimization include the design of cruise configurations for transonic and supersonic flow, as well as the design of high-lift systems. are perhaps the most promising approach for addressing the issues of flow solution automation for aerodynamic design problems. In these methods, the discretization of the wetted surface is decoupled from that of the volume mesh. This not only enables fast and robust mesh generation for geometry of arbitrary complexity, but also facilitates access to geometry modeling and manipulation using parametric computer-aided design (CAD). In previous work on Cartesian adjoint solvers, Melvin et al. developed an adjoint formulation for the TRANAIR code, which is based on the full-potential equation with viscous corrections. More recently, Dadone and Grossman presented an adjoint formulation for the two-dimensional Euler equations using a ghost-cell method to enforce the wall boundary conditions. In Refs. 18 and 19, we presented an accurate and efficient algorithm for the solution of the adjoint Euler equations discretized on Cartesian meshes with embedded, cut-cell boundaries. Novel aspects of the algorithm were the computation of surface shape sensitivities for triangulations based on parametric-CAD models and the linearization of the coupling between the surface triangulation and the cut-cells. The accuracy of the gradient computation was verified using several three-dimensional test cases, which included design variables such as the free stream parameters and the planform shape of an isolated wing. The objective of the present work is to extend our adjoint formulation to problems involving general shape changes. Factors under consideration include the computation of mesh sensitivities that provide a reliable approximation of the objective function gradient, as well as the computation of surface shape sensitivities based on a direct-CAD interface. We present detailed gradient verification studies and then focus on a shape optimization problem for an Apollo-like reentry vehicle. The goal of the optimization is to enhance the lift-to-drag ratio of the capsule by modifying the shape of its heat-shield in conjunction with a center-of-gravity (c.g.) offset. This multipoint and multi-objective optimization problem is used to demonstrate the overall effectiveness of the Cartesian adjoint method for addressing the issues of complex aerodynamic design.

Nemec, Marian↗

Explicit dispersion relations for warm fluid waves in a uniform plasma (invited)

Classical dispersion relations for waves in a fluid plasma are expressed as implicit functions of wave frequency and wave- number. The implicit dispersion relation must in general be solved numerically. This work introduces an astute method for obtaining an explicit dispersion relation for waves in a fluid plasma. The explicit expression has an advantage of providing eigenmodes without numerical computations and giving a dispersion relation more detailed than the implicit expression. As in the case of cold waves, the wavenumber for an arbitrary frequency can be directly obtained from the explicit formula. The explicit formula also enables an accurate evaluation of finite-temperature effects on a dispersion relation even near the cyclotron resonance, where a numerical analysis of the implicit relation is impractical. As a result, the analytic formula can be used to investigate temperature effects on electromagnetic waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Nanopipette Apparatus for Manipulating Cells

Disclosed herein are methods and systems for controlled ejection of desired material onto surfaces including in single cells using nanopipettes, as well as ejection onto and into cells. Some embodiments are directed to a method and system comprising nanopipettes combined with an xyz controller for depositing a user defined pattern on an arbitrary substrate for the purpose of controlled cell adhesion and growth. Alternate embodiments are directed to a method and system comprising nanopipettes combined with an xyz controller and electronic control of a voltage differential in a bore of the nanopipette electroosmotically injecting material into a cell in a high-throughput manner and with minimal damage to the cell. Yet other embodiments are directed to method and system comprising functionalized nanopipettes combined with scanning ion conductance microscopy for studying molecular interactions and detection of biomolecules inside a single living cell.

Seger, R. Adam↗

Calculation of the binomial survivor function

A method is presented for calculating the binomial SF (cumulative binomial distribution), binfc(k;p,n), especially for a large n, beyond the range of existing tables, where conventional computer programs fail because of underflow and overflow, and Gaussian or Poisson approximations yield insufficient accuracy for the purpose at hand. This method is used to calculate and sum the individual binomial terms while using multiplication factors to avoid underflow; the factors are then divided out of the partial sum whenever it has the potential to overflow. A computer program uses this technique to calculate the binomial SF for arbitrary inputs of k, p, and n. Two other algorithms are presented to determine the value of p needed to yield a specified SF for given values of k and n and calculate the value where p = SF for a given k and n. Reliability applications of each algorithm/program are given, e.g., the value of p needed to achieve a stated k-out-of-n:G system reliability and the value of p for which k-out-of-n:G system reliability equals p.

Bowerman, Paul N.↗

Density Measurement of NaCl-MgCl 2 -PuCl 3 and NaCl-UCl 3 -PuCl 3 Molten Salt Systems by Neutron Radiographic Dilatometry

A novel neutron radiographic technique was developed and implemented to measure the change in volume as a function of temperature of select plutonium-containing liquid chloride mixtures from melt to 1250 K. These measurements were performed at Los Alamos National Laboratory by members of the molten salt research group under support from Gateway for Accelerated Innovation in Nuclear (GAIN) voucher NE-21-25117: “Density Measurements of Plutonium Bearing Salts via Neutron Beam Dilatometry”. This technical report contains a description of the experimental method and a summary of the results. Initial characterization of the {NaCl, MgCl 2 , UCl 3 , PuCl 3 } salts used in this experiment includes a combination of x-ray diffraction, differential scanning calorimetry, gamma ray spectroscopy, and inductively coupled plasma mass spectrometry. Four samples of NaCl + MgCl 2 + x mol% PuCl 3 and four samples of NaCl + UCl 3 + x mol% PuCl 3 were prepared at the Plutonium Facility, shipped to the Los Alamos Neutron Science Center (LANSCE), and radiographed with the density via neutron radiography (DvNR) apparatus. Density data in the form of meniscus heights were recorded as a function of temperature. The results show a linear dependence of density with temperature and a third order polynomial dependence of density with composition as a function of PuCl 3 addition in the corresponding halide salt mixture. Additions of PuCl 3 result in a significant increase in density of the salt mixture and a slight reduction in the coefficient of volumetric expansion. These results represent a first measurement of the density of plutonium chloride salt mixtures and, in combination with additional measurements, may lead to a generalized description of the density of such salt systems for arbitrary compositions and temperature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A comparison of internal energy calculation methods for diatomic molecules

Various methods of calculating the internal energy of diatomic molecules are studied. An accurate and efficient method for computing the eigenvalues of the vibrational Schroedinger equation for an arbitrary potential is developed. The method is based on a finite-element discretization using the cubic Lobatto element. A combination of spectrum slicing and the Laguerre algorithm is used to solve for the eigenvalues. A simple method to compute the quasi-bound states is presented. For N2 molecules, all vibrational-rotational states of eleven available electronic potentials are computed, and summed to obtain the exact internal energy function with temperature. The total computation required 314 seconds of CPU-time on NASA's Cray 2 computer. Various approximate models are discussed and compared with the exact numerical simulation. It is shown that the splitting of the macroscopic internal energy into separate electronic, rotational, and vibrational energies is not justified at high temperatures.

Liu, Yen↗

Adaptation of Temperature Dependent Thermal Neutron Libraries for Fast On-The-Fly Monte Carlo Sampling at Arbitrary Temperatures

Thermal neutron scattering data is necessary for reactor simulations of thermal reactors, but the data storage required can be unwieldy. This is exacerbated when simulations require a large temperature range, as is the case for accident scenarios and reactor start-up. Previous work conducted at RPI has explored and demonstrated a proof of concept of On-The-Fly (OTF) data storage with light water and crystalline graphite based on ENDF/B-VII.1. This provides an updated data storage paradigm for incoherent inelastic cross-sections that allow the data to be used to generate necessary sampling Cumulative Density Functions (CDFs) for any desired temperature. The work presented in this paper extends the previous work by implementing the proof of concept based on ENDF/B-VIII.0, instead of ENDF/B-VII.1, and to include additional materials, such as beryllium and oxygen in beryllium oxide and the new reactor grades of porous graphite. Completion of this work allows a single thermal data file to represent any thermal scattering event for a given material OTF for the temperature of interest, which greatly reduces the data storage needed with only a marginal cost in the calculation of the CDFs OTF. This paper will review the basic methodologies in generating the OTF data, as well as present the updates and improvements made in the generation process. Application of the methodologies covered in this paper show a significant reduction in the storage requirements for inelastic incoherent scattering events. In which, the evaluated ENDF/B-VIII.0 thermal scattering library can be reduced from 563.1 MB to 10.9 MB for light water and 339.3 MB to 13.6 MB for Be in BeO.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Real-Frequency Response Functions at Finite Temperature

Building on previous developments [A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlanc, Phys. Rev. B 99, 035120 (2019); A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlancPhys. Rev. B101, 125109 (2020); A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlancPhys. Rev. B102, 045115 (2020), B. Holm and U. von Barth, Phys. Rev. B 57, 2108 (1998), J. Vičičevic and M. Ferrero, Phys. Rev. B 101, 075113 (2020)], we show that the diagrammatic Monte Carlo technique allows us to compute finite-temperature response functions directly on the real-frequency axis within any field-theoretical formulation of the interacting fermion problem. There are no limitations on the type and nature of the system’s action or whether partial summation and self-consistent treatment of certain diagram classes are used. In particular, by eliminating the need for numerical analytic continuation from a Matsubara representation, our scheme allows us to study spectral densities of arbitrary complexity with controlled accuracy in models with frequency-dependent effective interactions. Finally, for illustrative purposes we consider the problem of the plasmon linewidth in a homogeneous electron gas (jellium).

3-dimensional systems↗

Stochastic frequency fluctuation super-resolution imaging

The inherent non-linearity of intensity correlation functions can be used to spatially distinguish identical emitters beyond the diffraction limit, as achieved, for example, in super-resolution optical fluctuation imaging (SOFI). Here, we propose a complementary concept based on spectral correlation functions, termed spectral fluctuation super-resolution (SFSR) imaging. Through theoretical and computational analysis, we show that spatially resolving time-frequency correlation functions in the image plane can improve the imaging resolution by a factor of $\sqrt2$ in most cases and up to twofold for strictly two emitters. This improvement is achieved by quantifying the degree of correlation in spectral fluctuations across the spatial domain. Experimentally, SFSR can be implemented using a combination of interferometry and photon-correlation measurements. The method works for non-blinking emitters and stochastic spectral fluctuations with arbitrary temporal statistics. This suggests its utility in super-resolution microscopy of quantum emitters at low temperatures, where spectral diffusion is often more pronounced than emitter blinking.

47 OTHER INSTRUMENTATION↗

A statistical method for treating molecular line opacities

A method for treating atomic and molecular line opacities in cool stellar atmospheres by a statistical opacity sampling is investigated. Under the usual assumptions of plane-parallel geometry, radiative equilibrium, hydrostatic equilibrium, and LTE, each radiative quantity is computed monochromatically at each chosen frequency and depth without any averaging of the opacity. The number of frequencies needed to allow an accurate integration of the energy flux over a given spectral interval is investigated as a function of depth, including opacity for both CN and C2. This method is extended to the calculation of a model atmosphere of a star, and the effect of the number and placement of frequency points is studied. The method is applied to treating molecular lines of CO, C2, and CN in a cool carbon star. Significant advantages of the opacity sampling method are its flexibility, which permits computation of models having arbitrary variations of chemical composition and of opacity with wavelength and depth, and generalizability to include departures from LTE.

Sneden, C.↗

Maximum-entropy probability distributions under Lp-norm constraints

Continuous probability density functions and discrete probability mass functions are tabulated which maximize the differential entropy or absolute entropy, respectively, among all probability distributions with a given L sub p norm (i.e., a given pth absolute moment when p is a finite integer) and unconstrained or constrained value set. Expressions for the maximum entropy are evaluated as functions of the L sub p norm. The most interesting results are obtained and plotted for unconstrained (real valued) continuous random variables and for integer valued discrete random variables. The maximum entropy expressions are obtained in closed form for unconstrained continuous random variables, and in this case there is a simple straight line relationship between the maximum differential entropy and the logarithm of the L sub p norm. Corresponding expressions for arbitrary discrete and constrained continuous random variables are given parametrically; closed form expressions are available only for special cases. However, simpler alternative bounds on the maximum entropy of integer valued discrete random variables are obtained by applying the differential entropy results to continuous random variables which approximate the integer valued random variables in a natural manner. All the results are presented in an integrated framework that includes continuous and discrete random variables, constraints on the permissible value set, and all possible values of p. Understanding such as this is useful in evaluating the performance of data compression schemes.

Dolinar, S.↗

Control law synthesis and stability robustness improvement using constrained optimization techniques

The present generic optimization procedure for a continuous or discrete control law (of arbitrary order), which will be applicable to a multiinput-multioutput system, is upon constraining used to satisfy conflicting design requirements on the mean-square responses and stability robustness at the plant input and output. The synthesis procedure is especially suitable for flexible airframes and large space structures modeled by a high-order state-space system of equations. Analytical expressions are obtained for the gradients of the cost function, together with design constraints on the mean-square response and minimum singular value.

Mukhopadhyay, Vivekananda↗

A reliable algorithm for optimal control synthesis

In recent years, powerful design tools for linear time-invariant multivariable control systems have been developed based on direct parameter optimization. In this report, an algorithm for reliable optimal control synthesis using parameter optimization is presented. Specifically, a robust numerical algorithm is developed for the evaluation of the H(sup 2)-like cost functional and its gradients with respect to the controller design parameters. The method is specifically designed to handle defective degenerate systems and is based on the well-known Pade series approximation of the matrix exponential. Numerical test problems in control synthesis for simple mechanical systems and for a flexible structure with densely packed modes illustrate positively the reliability of this method when compared to a method based on diagonalization. Several types of cost functions have been considered: a cost function for robust control consisting of a linear combination of quadratic objectives for deterministic and random disturbances, and one representing an upper bound on the quadratic objective for worst case initial conditions. Finally, a framework for multivariable control synthesis has been developed combining the concept of closed-loop transfer recovery with numerical parameter optimization. The procedure enables designers to synthesize not only observer-based controllers but also controllers of arbitrary order and structure. Numerical design solutions rely heavily on the robust algorithm due to the high order of the synthesis model and the presence of near-overlapping modes. The design approach is successfully applied to the design of a high-bandwidth control system for a rotorcraft.

Vansteenwyk, Brett↗

SCF Framework, HF Stability, and RPA Correlation for Jordan–Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies

Mapping spins to fermions via the Jordan–Wigner (JW) transformation can render mean-field (Hartree–Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is not limited by the nonlocal structure of JW strings or by site ordering because string operators can be absorbed into Thouless rotations of a Slater determinant, and the variational optimization of a unitary Lie-algebraic similarity transformation removes any ordering dependence. Leveraging these ideas, we develop a self-consistent field (SCF) scheme that expresses the mean-field energy as a functional of the single-particle density matrix, providing an alternative to gradient-based optimization of Thouless parameters. We derive the analytical orbital Hessian to diagnose HF stability and compute the ground-state correlation energy through the random-phase approximation (RPA). Benchmark results for the XXZ and J 1 –J 2 model on one- and two-dimensional lattices demonstrate that RPA significantly improves mean-field accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantum dynamics of cosmological particle production: interacting quantum field theories with matrix product states

Understanding real-time dynamics of interacting quantum fields in curved space-time remains a major theoretical challenge. We employ tensor network methods to study such dynamics using interacting scalar and gauge theories in 1+1 spacetime dimensions, subject to a quench modeling a homogeneously expanding gravitational background. The models considered are the scalar λϕ 4 theory and the Schwinger model, i.e. a Dirac fermion coupled to a U(1) gauge field which is equivalent via bosonization to a scalar field with a cosine self-interaction. In the free scalar limit, both theories reproduce known analytical results, providing a nontrivial numerical validation of bosonization in curved spacetime for the Schwinger model. Our central finding is that self-interactions lead to a suppression of gravitational particle production compared to the free-field case, as evidenced by two-point functions and the spectra of produced particles. We further examine the behavior of entanglement generation and find that interactions suppress entanglement growth in the λϕ 4 theory, while in the Schwinger model, the interplay between suppressed particle production and enhanced inter-particle correlations leads to more complex entanglement behavior. Our results pave the way for further explorations of nonperturbative quantum real-time dynamics of interacting scalar and gauge theories in arbitrary gravitational backgrounds.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys

Abstract The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in multicomponent alloys. We introduce the notion of a “configurationally-resolved planar fault” (CRPF) energy and extend the cluster expansion method from alloy theory to express the CRPF as a function of chemical occupation variables of sites surrounding the fault. We apply the approach to explore the composition and temperature dependence of the unstable stacking fault energy (USF) in binary Mo–Nb alloys. First-principles calculations are used to parameterize a formation energy and CRPF cluster expansion. Monte Carlo simulations show that the distribution of USF energies is significantly affected by chemical composition and temperature. The formalism is broadly applicable to arbitrary crystal structures and alloy chemistries and will enable the development of rigorous models for deformation mechanisms in high-entropy alloys.

Natarajan, Anirudh Raju (ORCID:0000000202529480)↗

The induced magnetosphere of the moon. 1: Theory

An analytic solution for the magnetic field in the space defined by a spherical moon and its downstream cylindrical cavity formed by the solar wind is derived for interplanetary magnetic fields both parallel and perpendicular to the cavity axis. By superposition, the solution is obtained for arbitrary orientations of the interplanetary field. The theory is quasi-static and is formulated in terms of a scalar magnetic potential. Thus the moon model consists of a core of arbitrary size and infinite electrical conductivity surrounded by a nonconducting shell; the cavity volume is assumed to be nonconducting. The variation of the magnetic field on the lunar surface, both on the sunlit and on the dark side hemispheres, and on the cavity boundary is presented for various values of core radius. The solution yields the distribution of currents on the lunar sunlit surface and the surface of the cavity. Theoretical transfer functions are presented and their variations with position on the lunar surface and with core size are discussed.

Schubert, G.↗

A general, gauge-invariant analysis of the cosmic microwave anisotropy

A general, gauge-invariant analysis of the large-scale anisotropies in the cosmic background radiation produced by arbitrary scalar, vector, or tensor perturbations in open, closed, or flat Robertson-Walker spacetimes (with no cosmological constant) is presented. The multipole moment predictions for the scale invariant spectrum and Omega = 1 universe predicted by inflationary cosmologies are contrasted with those for other spectra and for open and closed universes. Using the measured value of the dipole moment, limits are set on the expected value of the quadrupole moment as a function of Omega for various spectra.

Abbott, L. F.↗