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An extensive examination of ellipsometric equations for anisotropic surfaces and films is reported. It is shown that the reflection matrix can be calculated by writing Maxwell's equations in 6 x 6 matrix form and by applying appropriate boundary conditions at proper points in the development of the formalism, reducing the equation for the propagation of light to an eigenvalue problem using a 4 x 4 matrix.
Thermal losses from the hot end to the cold end of a Stirling cycle regenerator due to thermal dispersion through the regenerator matrix may significantly degrade the performance of the machine. Because of poor access to the void spaces within the porous medium, no direct measurements of thermal dispersion have been made and dispersion models have been derived indirectly. This is done by measuring the overall thermal performance of the regenerator and subtracting off the energy transfer caused by molecular conduction and advected enthalpy flows computed from volume-averaged fluid velocity and temperature. In the current program, a large-scale porous matrix consisting of stacked wire screens with a porosity of 90% is installed in a flow rig which is operated in a Reynolds number range that represents Stirling engine regenerator flow. Experiments are conducted to measure turbulent transport of momentum at the exit phase using hot-wires. The relationship of such turbulent transport terms to the thermal dispersion term in the volumetric-averaged energy equation for the regenerator matrix is developed and the measurements are used to determine cross-stream thermal dispersion. A dispersion model based upon the measurements is proposed and compared with models documented in the literature.
A research program is in progress to develop strain rate dependent deformation and failure models for the analysis of polymer matrix composites subject to impact loads. Previously, strain rate dependent inelastic constitutive equations developed to model the polymer matrix were incorporated into a mechanics of materials based micromechanics method. In the current work, the micromechanics method is revised such that the composite unit cell is divided into a number of slices. Micromechanics equations are then developed for each slice, with laminate theory applied to determine the elastic properties, effective stresses and effective inelastic strains for the unit cell. Verification studies are conducted using two representative polymer matrix composites with a nonlinear, strain rate dependent deformation response. The computed results compare well to experimentally obtained values.
The matrix of the normal equations of a central overlapping-plate solution with general models for frame parameters and the star parameters is inverted explicitly in terms of the inverses of the matrices in the isolated systems for the frame and star parameters. This makes it possible to calculate from explicit formulas the numerical estimates of the star and frame parameters which would follow from a rigorous overlapping-plate solution. Also, the covariance matrix of the adjustment parameters are calculated.
The equations of motion program L217 formulates the matrix coefficients for a set of second order linear differential equations that describe the motion of an airplane relative to its level equilibrium flight condition. Aerodynamic data from FLEXSTAB or Doublet Lattice (L216) programs can be used to derive the equations for quasi-steady or full unsteady aerodynamics. The data manipulation and the matrix coefficient formulation are described.
A description is given of some properties of the characteristic exponents of the general three-body problem. The variational equations on which the analysis is based are obtained by linearizing the Lagrangian equations of motion in the neighborhood of a given known solution. Attention is given to the fundamental matrix of solutions, the characteristic equation, the three trivial solutions of the variational equations of the three-body problem, symmetric periodic orbits, and the half-period properties of symmetric periodic orbits.
A research program is in progress to develop strain rate dependent deformation and failure models for the analysis of polymer matrix composites subject to impact loads. Previously, strain rate dependent inelastic constitutive equations developed to model the polymer matrix were implemented into a mechanics of materials based micromechanics method. In the current work, the computation of the effective inelastic strain in the micromechanics model was modified to fully incorporate the Poisson effect. The micromechanics equations were also combined with classical laminate theory to enable the analysis of symmetric multilayered laminates subject to in-plane loading. A quasi-incremental trapezoidal integration method was implemented to integrate the constitutive equations within the laminate theory. Verification studies were conducted using an AS4/PEEK composite using a variety of laminate configurations and strain rates. The predicted results compared well with experimentally obtained values.
Report discusses analysis involving Maxwell's equations formed in a 6-by-6 matrix. By applying boundary conditions at proper points in sample, equation for propagation of light through anisotropic medium is reduced to eigenvalue problem resulting in 4-by-4 matrix.
Version 2.0 of the Strain Rate Dependent Analysis of Polymer Matrix Composites (STRANAL-PMC) software has been released. A prior version was reported in Analyzing Loads and Strains in Polymer- Matrix Composites (LEW-17227), NASA Tech Briefs, Vol. 26, No. 11 (November 2002), page 36. To recapitulate: Modified versions of constitutive equations of viscoplasticity of metals are used to represent deformation of a polymeric matrix. The equations are applied in a micromechanical approach, proceeding upward from slices of unit cells, through the ply level, to the laminate level. The constitutive equations are integrated in time by a Runge- Kutta technique. To predict the ultimate strength of each composite ply, failure criteria are implemented within the micromechanics. The inputs to STRANAL-PMC are the laminate geometry, properties of the fiber and matrix materials, and applied stress or strain versus time. The outputs are time-dependent stresses and strains at the slice, ply, and laminate levels. The improvements in version 2.0 include more rigorous representation of hydrostatic- stress effects in the matrix, refinement and extension of ply failure models, and capabilities to analyze transverse shear stresses. Version 2.0 can be implemented as a material-model code within transient dynamic finite-element codes.
Applications of reduced basis method emulators are increasing in low-energy nuclear physics because they enable fast and accurate sampling of high-fidelity calculations, enabling robust uncertainty quantification. Here, in this paper, we develop, implement, and test two model-driven emulators based on the (Petrov-)Galerkin projection using the prototypical test case of two-body scattering with the Minnesota potential and a more realistic local chiral potential. The high-fidelity scattering equations are solved with the matrix Numerov method, a reformulation of the popular Numerov recurrence relation for solving special second-order differential equations as a linear system of coupled equations. A novel error estimator based on reduced-space residuals is applied to an active learning approach (a greedy algorithm) to choosing training samples (“snapshots”) for the emulator and contrasted with a proper orthogonal decomposition (POD) approach. Both approaches allow for computationally efficient offline-online decompositions, but the greedy approach requires many fewer snapshot calculations. These developments set the groundwork for emulating scattering observables based on chiral nucleon-nucleon and three-nucleon interactions and optical models, where computational speed-ups are necessary for Bayesian uncertainty quantification. Our emulators and error estimators are widely applicable to linear systems.
Relaxation processes following light excitation in semiconductors are key in materials-based quantum technology applications. These processes are broadly studied in atomically thin transition-metal dichalcogenides, quasi-two-dimensional excitonic semiconductors in which atomistic design allows for tunable excited-state properties, such as relaxation lifetimes and photoinduced coherence. In this work, we present a density-matrix-based approach to compute exciton relaxation within a many-body ab initio perspective. We expand our previously developed Lindblad density-matrix formalism to capture multichannel electron-hole pair relaxation processes, including phonon and Coulomb scattering as well as radiative recombination, and we study their effect on the time-resolved excited-state propagation. Using monolayer MoSe 2 as a prototypical example, we examine many-body effects on the time-dependent dynamics of photoactive excitations, exploring how the electron-hole pair interactions are reflected in variations of the excitation energy, spectral signature, and state coherence. In conclusion, our method supplies a detailed understanding of exciton relaxation mechanisms in realistic materials, offering a previously unexplored pathway to study excited-state dynamics in semiconductors from first principles.
A new capability for solving postbuckling problems in shell structures is described. The matrix theory to adapt Newton's method to nonlinear finite element shell analysis is outlined first. The matrix theory is directed at writing consistent linear algebratic equations for problems where the tangent stiffness matrix is singular or nearly singular. The matrix theory suggests a change of variables as part of the usual iterative procedure in Newton's method. The change of variables is shown to be feasible for introduction into the algorithm programmed in general purpose codes for finite element analysis of structures. Numerical results from a new option that has been programmed in an existing general purpose code are presented. The analysis of shell structures for collapse and for branching at bifurcation loads is illustrated by the numerical examples.
The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112 , 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 21 , 5037 (2025)] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time t = 0. Here, this work presents a detailed analysis of the discretization structure of the TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel K N and the continuous-time NZ-QME kernel $\mathscr{K}$( N Δ t ). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as Δ t → 0. While the TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri’s work. The relative performance of various schemes for either computing accurate $\mathscr{K}$( N Δ t ) from exact dynamics or obtaining accurate dynamics from exact $\mathscr{K}$( N Δ t ) warrants further investigation.
Three terms, ''Waterman's T-matrix method'', ''extended boundary condition method (EBCM)'', and ''null field method'', have been interchangeable in the literature to indicate a method based on surface integral equations to calculate the T-matrix. Unlike the previous method, the invariant imbedding method (IIM) calculates the T-matrix by the use of a volume integral equation. In addition, the standard separation of variables method (SOV) can be applied to compute the T-matrix of a sphere centered at the origin of the coordinate system and having a maximal radius such that the sphere remains inscribed within a nonspherical particle. This study explores the feasibility of a numerical combination of the IIM and the SOV, hereafter referred to as the IIMþSOV method, for computing the single-scattering properties of nonspherical dielectric particles, which are, in general, inhomogeneous. The IIMþSOV method is shown to be capable of solving light-scattering problems for large nonspherical particles where the standard EBCM fails to converge. The IIMþSOV method is flexible and applicable to inhomogeneous particles and aggregated nonspherical particles (overlapped circumscribed spheres) representing a challenge to the standard superposition T-matrix method. The IIMþSOV computational program, developed in this study, is validated against EBCM simulated spheroid and cylinder cases with excellent numerical agreement (up to four decimal places). In addition, solutions for cylinders with large aspect ratios, inhomogeneous particles, and two-particle systems are compared with results from discrete dipole approximation (DDA) computations, and comparisons with the improved geometric-optics method (IGOM) are found to be quite encouraging.
The analysis of the efficiency of algorithms resulting from Kane's Equation for serial and parallel computation of mass matrix is examined. The algorithms resulting from Kane's equation and Modified Kane's equations are detailed. An analysis was made of two classes of algorithms for computation of mass matrix: the Newton-Euler based algorithms and the Composite rigid body algorithms. An analysis was also made of the efficiency of different algorithms for serial and parallel computations. Conclusions are drawn and presented.
This manuscript is intended to be a companion volume to the 'METCAN User's Manual' and the 'METAN Demonstration Manual.' The primary purpose of the manual is to give details pertaining to micromechanics and macromechanics equations of high temperature metal matrix composites that are programmed in the METCAN computer code. The subroutines which contain the programmed equations are also mentioned in order to facilitate any future changes or modifications that the user may intend to incorporate in the code. Assumptions and derivations leading to the micromechanics equations are briefly mentioned.
We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to compute the free energy, atomic forces, and pressure, in conjunction with a linear regression model between the internal and free energies to compute the internal energy, with all training data generated from Kohn–Sham density functional theory (DFT). We verify the accuracy of the formalism by comparing the Hugoniot for carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that Kohn–Sham calculations for the Hugoniot can be accelerated by up to two orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the Hugoniots of 14 materials in the FPEOS database, comprising 9 single elements and 5 compounds, between temperatures of 10 kK and 2 MK. We find good agreement with first principles results in the literature while providing tighter error bars. In addition, we confirm that the inter-element interaction in compounds decreases with temperature.
The Fermi function F ( Z , E ) accounts for QED corrections to beta decays that are enhanced at either small electron velocity β or large nuclear charge Z . For precision applications, the Fermi function must be combined with other radiative corrections and with scale- and scheme-dependent hadronic matrix elements. We formulate the Fermi function as a field theory object and present a new factorization formula for QED radiative corrections to beta decays. We provide new results for the anomalous dimension of the corresponding effective operator complete through three loops, and resum perturbative logarithms and π enhancements with renormalization-group methods. Our results are important for tests of fundamental physics with precision beta decay and related processes. Published by the American Physical Society 2024