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Results for “second-order accuracy”

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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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A fully-integrated lattice Boltzmann method for fluid–structure interaction

Here we present a fully-integrated lattice Boltzmann (LB) method for fluid–structure interaction (FSI) simulations that efficiently models deformable solids in complex suspensions and active systems. Our Eulerian method (LBRMT) couples finite-strain solids to the LB fluid on the same fixed computational grid with the reference map technique (RMT). An integral part of the LBRMT is a new LB boundary condition for moving deformable interfaces across different densities. With this fully Eulerian solid–fluid coupling, the LBRMT is well-suited for parallelization and simulating multi-body contact without remeshing or extra meshes. We validate its accuracy via a benchmark of a deformable solid in a lid-driven cavity, then showcase its versatility through examples of soft solids rotating and settling. The LBRMT achieves a spatial convergence rate between first-order and second-order for FSI simulations and is designed for low to intermediate Reynolds number flows with finite inertia at small Mach numbers. With simulations of complex suspensions mixing, we highlight the potential of the LBRMT for studying collective behavior in soft matter and biofluid dynamics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Convergent Concordant Mode Approach for Molecular Vibrations: CMA-2

The concordant mode approach (CMA) is a promising new scheme for dramatically increasing the system size and level of theory achievable in quantum chemical computations of molecular vibrational frequencies. Here, we achieve advances in the CMA hierarchy by computations targeting CCSD(T)/cc-pVTZ (coupled cluster singles and doubles with perturbative triples using a correlation-consistent polarized-valence triple-ζ basis set) benchmarks within the G2 molecular test set, executing a statistical analysis for 1501 frequencies from 111 compounds and then separately solving the refractory case of pyridine. First, MP2/cc-pVTZ (second-order Møller–Plesset perturbation theory with the same basis set) proves to be an excellent and preferred choice for generating the underlying (Level B) normal modes of the CMA scheme. Utilizing this Level B within the CMA-0A method reproduces the 1501 benchmark frequencies with a mean absolute error (MAE) of only 0.11 cm –1 and an attendant standard deviation of 0.49 cm –1 . Second, a convergent CMA-2 method is constituted that allows efficient computation of higher level (Level A) frequencies to any reasonable accuracy threshold by using only Hartree–Fock (HF) and MP2 or density functional theory (DFT) data to generate ξ parameters, which select the sparse off-diagonal force field elements for explicit evaluation at Level A. When Level B = MP2/cc-pVTZ, a cutoff of ξ = 0.02 provides an average maximum absolute error per molecule of only 0.17 cm –1 by incurring merely a 33% increase in average cost over CMA-0A. This CMA-2 method also eradicates the 4 problematic CMA-0A outliers of pyridine with even less effort (ξ = 0.04, 22% increase). Finally, the newly developed CMA procedures are shown to be highly successful when applied to 1-(1H-pyrrol-3-yl)ethanol, a new test molecule with diverse types of vibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory

We have previously proposed the MPCC static embedding framework for quantum chemistry that self-consistently couples a high-level coupled cluster (CC) treatment of the fragment (active region) with a lower level, Møller–Plesset perturbation treatment of the environment. Our initial implementation was limited to single and double (SD) substitutions, with CCSD for the fragment and first-order perturbative SD amplitudes for the environment. Here, we extend the MPCC embedding treatment to triple substitutions, which is essential for achieving chemical accuracy in energy differences. To this end, we employ a CCSDT solver for the fragment subsystem. For the environment subsystem, we construct a perturbative estimate of the triples amplitudes, explicitly accounting for feedback from all fragment amplitudes. The resulting approach is denoted MPCCSDT(pt). We further introduce a more complete formulation in which feedback from the environment amplitudes to the fragment amplitudes is also included. This scheme involves an iterative treatment of the environment triples amplitudes and is denoted MPCCSDT(it). In addition, we assess the accuracy of the previously proposed low-level method by introducing a modified low-level approach that incorporates a lowest-order treatment of selected long-range effects, including spin fluctuations and charge polarization. All resulting approaches may be viewed as post-CCSD(T) methods. We therefore consider test cases for which CCSD(T) exhibits substantial deviations from CCSDT. These include (i) single- and triple-bond stretching in F 2 and N 2 , (ii) bond dissociation energies of selected molecules from the W4-11 dataset, and (iii) total atomization energies of transition metal hydrides. Our results demonstrate that inclusion of triples amplitudes at the fragment level alone is insufficient; a perturbative treatment of the environment triples amplitudes is required. For many energy-difference applications, feedback from the environment triples amplitudes to the fragment amplitudes is not essential, but it does play a role in the very challenging CoH and FeH molecules. A very interesting finding from our study is that in some challenging cases, we need an improved (second-order) perturbative method for the SD amplitudes, going beyond the first-order one used in our earlier work. In conclusion, considering both cost and accuracy, the MP2CCSDT(pt) model is the most promising for future applications among the candidates considered here.

Shee, Avijit [University of California, Berkeley, ↗
DOE OSTI2025

A novel transformation of the ice sheet Stokes equations and some of its properties and applications

We introduce a novel transformation of the Stokes equations into a form closely resembling the shallow Blatter–Pattyn equations. The two forms differ by only a few additional terms, while their variational formulations differ only by a single term in each horizontal direction. Specifically, the variational formulation of the Blatter–Pattyn model drops the vertical velocity in the second invariant of the strain rate tensor. Here we make use of the new transformation in two ways. First, we consider incorporating the transformed equations into a code that can be very easily converted from a Stokes to a Blatter–Pattyn model, and vice versa, by switching these terms on or off. This may be generalized so that the Stokes model is switched on adaptively only where the Blatter–Pattyn model loses accuracy. Second, the key role played by the vertical velocity in the Blatter–Pattyn approximation motivates new approximations. Two examples are presented. These require a mesh that enables the discrete continuity equation to be invertible for the vertical velocity in terms of the horizontal velocity components. Examples of such meshes, such as the first-order P1–E0 mesh and the second-order P2–E1 mesh, are given in both 2D and 3D. However, the transformed Stokes model has the same type of gravity forcing as the Blatter–Pattyn model, determined by the ice surface slope, thereby forgoing some of the mesh generality of the traditional formulation of the Stokes model.

58 GEOSCIENCES↗
NASA NTRS1974

Classical seventh-, sixth-, and fifth-order Runge-Kutta-Nystrom formulas with stepsize control for general second-order differential equations

Runge-Kutta-Nystrom formulas of the seventh, sixth, and fifth order were derived for the general second order (vector) differential equation written as the second derivative of x = f(t, x, the first derivative of x). The formulas include a stepsize control procedure, based on a complete coverage of the leading term of the local truncation error in x, and they require no more evaluations per step than the earlier Runge-Kutta formulas for the first derivative of x = f(t, x). The developed formulas are expected to be time saving in comparison to the Runge-Kutta formulas for first-order differential equations, since it is not necessary to convert the second-order differential equations into twice as many first-order differential equations. The examples shown saved from 25 percent to 60 percent more computer time than the earlier formulas for first-order differential equations, and are comparable in accuracy.

Fehlberg, E.↗
NASA NTRS1974

On the accuracy of Whitham's method

The steady flow of an ideal gas past a conical body is studied by the method of matched asymptotic expansions and by Whitham's method in order to assess the accuracy of the latter. It is found that while Whitham's method does not yield a correct asymptotic representation of the perturbation field to second order in regions where the flow ahead of the Mach cone of the apex is disturbed, it does correctly predict the changes of the second-order perturbation quantities across a shock (the first-order shock strength). The results of the analysis are illustrated by a special case of a flat, rectangular plate at incidence.

Zahalak, G. I.↗
NASA NTRS1974

A comparison of numerical solutions to the inviscid equations of fluid motion

The second-order MacCormack method and the third-order Rusanov and Kutler-Warming-Lomax methods are applied to the inviscid 1-d Burgers' equation, wedge flow, and the problem of shock reflection from a rigid boundary. The numerical solution in each case is compared to the exact solution and the quantitative estimates of accuracy are obtained. Results of this study show that the third-order Kutler-Warming-Lomax or the Rusanov methods tuned for minimum dissipation or minimum dispersion provide the most accurate solution in each of the examples considered.

Anderson, D. A.↗
NASA NTRS1975

Second-order non-iterative ADI solution of non-linear partial differential equations

A new method for the solution of non-linear partial differential equations by an ADI procedure is described. Although the method is second order accurate in time, it does not require either iterations or predictor corrector methods to overcome the nonlinearity of the equations. Thus the computational effort required for the solution of the non-linear problem becomes similar to that required for the linear case. The method is applied to a two-dimensional 'extended Burgers equation'. Linear stability is studied, and some numerical solutions obtained. The improved accuracy obtained by the 2nd order truncation error is clearly manifested.

Wolfshtein, M.↗
NASA NTRS1976

Multidimensional difference schemes with fourth-order accuracy

An explicit finite-difference algorithm is presented for the solution of quasilinear divergence free multidimensional hyperbolic systems. The method consists of four steps per time level. The resulting scheme is fourth-order accurate in both space and time, though the intermediate steps are only first-order accurate. The family of schemes introduced is dissipative, and hence, suitable for both smooth flows and flows containing shocks. This method is compared, in several numerical examples, with both second-order schemes and others that are fourth order in space, but second order in time.

Turkel, E.↗
NASA NTRS1977

A critical study of higher-order numerical methods for solving the boundary-layer equations

A fourth-order box method is presented for calculating numerical solutions to parabolic, partial differential equations in two variables or ordinary differential equations. The method is the natural extension of the second-order Keller Box Scheme to fourth order and is demonstrated with application to the incompressible, laminar and turbulent boundary-layer equations. The efficiency of the present method is compared with other two-point and three-point higher-order methods; namely, the Keller Box Scheme with Richardson extrapolation, the method of deferred corrections, and the three-point spline methods. For equivalent accuracy, numerical results show the present method to be more efficient than the other higher-order methods for both laminar and turbulent flows.

Wornom, S. F.↗
NASA NTRS1977

Principles of equivalence, Eotvos experiments, and gravitational red-shift experiments - The free fall of electromagnetic systems to post-post-Coulombian order

Free fall in an external static gravitational field of a composite test body consisting of electromagnetically interacting charged particles is analyzed using the TH-epsilon-mu formalism developed by Lightman and Lee (1973). The Lightman and Lee calculation that was carried out to 'post-Coulombian' order is extended to 'post-post-Coulombian' order, and violations of the weak equivalence principle are found which result from the magnetostatic self-energy of the test body. The current generation of Eotvos experiments is shown to test the cited formalism at first order in the external gravitational potential to an accuracy of 4 by 10 to the -10th power for electrostatic energies and 6 by 10 to the -6th power for magnetostatic energies. It is concluded that although the formalism can be tested to an accuracy of 0.04 for electrostatic energies at second order in the gravitational potential, a significant second-order test for magnetostatic energies would require Eotvos experiments accurate to better than one part in 10 to the 15th power.

Haugan, M. P.↗
NASA NTRS1978

Application of higher-order numerical methods to the boundary-layer equations

A fourth-order method is presented for calculating numerical solutions to parabolic, partial differential equations in two variables or ordinary differential equations. The method is the natural extension of the second-order Keller Box Scheme to fourth order and is demonstrated with application to the incompressible, laminar and turbulent boundary-layer equations for both attached and separated flows. The efficiency of the present method is compared with other higher-order methods; namely, the Keller Box Scheme with Richardson extrapolation, the method of deferred corrections, the three-point spline methods, and a modified finite-element method. For equivalent accuracy, numerical results show the present method to be more efficient than the other higher-order methods for both laminar and turbulent flows.

Wornom, S. F.↗
NASA NTRS1979

Second-order estimates in singular perturbation of output regulator problems

A method of order reduction in singular perturbation problems due to Chow and Kokotovic is studied. The method is used for an output regulator problem in control theory. The quadratic term in the asymptotic expansion of Chow and Kokotovic is calculated and it is shown by some examples how this term can give evidence of the accuracy of the procedure.

Rublein, G.↗
NASA NTRS1976

Polynominal Interpolation Methods for Viscous Flow Calculations

Higher-order collocation procedures resulting in tridiagonal matrix systems are derived from polynomial spline interpolation and by Hermitian (Taylor series) finite-difference discretization. The similarities and special features of these different developments are discussed. The governing systems apply for both uniform and variable meshes. Hybrid schemes resulting from two different polynomial approximations for the first and second derivatives lead to a nonuniform mesh extension of the so-called compact or Pad? difference technique (Hermite 4). A variety of fourth-order methods are described and the Hermitian approach is extended to sixth-order (Hermite 6). The appropriate spline boundary conditions are derived for all procedures. For central finite differences, this leads to a two-point, second-order accurate generalization of the commonly used three-point end-difference formula. Solutions with several spline and Hermite procedures are presented for the boundary layer equations, with and without mass transfer, and for the incompressible viscous flow in a driven cavity. Divergence and nondivergence equations are considered for the cavity. Among the fourth-order techniques, it is shown that spline 4 has the smallest truncation error. The spline 4 procedure generally requires one-quarter the number of mesh points in a given coordinate direction as a central finite-difference calculation of equal accuracy. The Hermite 6 procedure leads to remarkably accurate boundary layer solutions.

Rubin, S. G.↗
NASA NTRS1979

The effect of accuracy, conservation and filtering on numerical weather forecasting

Considerations leading to the numerical design of the GLAS fourth-order global atmospheric model are discussed, including changes recently introduced into the model. The computation time and memory requirements for the fourth-order model are similar to those of the present second-order GLAS model with the same 4 deg latitude, 5 deg longitude, and 9 vertical-level resolution. However, the fourth-order model forecast skill is significantly better than that of the current GLAS model, and after three days it is comparable to the 2.5 by 3 deg version of the GLAS model in the sea level pressure maps, and has less phase errors in the 500 mb maps.

Kalnay-Rivas, E.↗
NASA NTRS1984

Implicit Numerical Methods in Meteorology

The development of a fully implicit finite-difference model, whose time step is chosen solely to resolve accurately the physical flow of interest is discussed. The method is based on an operator factorization which reduces the dimensionality of the implicit approach: at each time step only (spatially) one-dimensional block-tridiagonal linear systems must be solved. The scheme uses two time levels and is second-order accurate in time. Compact implicit spatial differences are used, yielding fourth-order accuracy both vertically and horizontally. In addition, the development of a fully interactive computer code is discussed. With this code the user will have a choice of models, with various levels of accuracy and sophistication, which are imbedded, as subsets of the fully implicit 3D code.

Augenbaum, J.↗
NASA NTRS1985

Vibration analysis of rotating turbomachinery blades by an improved finite difference method

The problem of calculating the natural frequencies and mode shapes of rotating blades is solved by an improved finite difference procedure based on second-order central differences. Lead-lag, flapping and coupled bending-torsional vibration cases of untwisted blades are considered. Results obtained by using the present improved theory have been observed to be close lower bound solutions. The convergence has been found to be rapid in comparison with the classical first-order finite difference method. While the computational space and time required by the present approach is observed to be almost the same as that required by the first-order theory for a given mesh size, accuracies of practical interest can be obtained by using the improved finite difference procedure with a relatively smaller matrix size, in contrast to the classical finite difference procedure which requires either a larger matrix or an extrapolation procedure for improvement in accuracy.

Subrahmanyam, K. B.↗
NASA NTRS1986

An efficient method for solving the steady Euler equations

An efficient numerical procedure for solving a set of nonlinear partial differential equations is given, specifically for the steady Euler equations. Solutions of the equations were obtained by Newton's linearization procedure, commonly used to solve the roots of nonlinear algebraic equations. In application of the same procedure for solving a set of differential equations we give a theorem showing that a quadratic convergence rate can be achieved. While the domain of quadratic convergence depends on the problems studied and is unknown a priori, we show that firstand second-order derivatives of flux vectors determine whether the condition for quadratic convergence is satisfied. The first derivatives enter as an implicit operator for yielding new iterates and the second derivatives indicates smoothness of the flows considered. Consequently flows involving shocks are expected to require larger number of iterations. First-order upwind discretization in conjunction with the Steger-Warming flux-vector splitting is employed on the implicit operator and a diagonal dominant matrix results. However the explicit operator is represented by first- and seond-order upwind differencings, using both Steger-Warming's and van Leer's splittings. We discuss treatment of boundary conditions and solution procedures for solving the resulting block matrix system. With a set of test problems for one- and two-dimensional flows, we show detailed study as to the efficiency, accuracy, and convergence of the present method.

Liou, M. S.↗