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

Understanding Differences in Water Adsorption Isotherms: Structural Variations, Force Fields, and Monte Carlo Simulation Approaches

Accurate prediction of water adsorption in micro- and mesoporous materials with hydrophobic pores is essential for the design and characterization of advanced adsorbent materials for separation and energy applications. Here, we assess the reproducibility and consistency of water adsorption isotherms in two microporous all-silica MFI zeolite structures (MFI-K and MFI-O) using two different zeolite force fields and three simulation approaches: grand canonical Monte Carlo (GCMC), Gibbs ensemble Monte Carlo (GEMC), and transition matrix Monte Carlo (TMMC). We demonstrate that consistent treatment of the bulk fluid phase in GCMC and TMMC simulations is critical for reconciling isotherms across methods, and we construct simulation-based equations of state for the TIP4P water model to enable rigorous fugacity-to-pressure conversions. Large shifts in the isotherms are observed for two zeolite force fields developed using different parametrization strategies, with the GCS force field representing implicitly a defect-containing all-silica zeolite, whereas the TraPPE-zeo force field accurately represents an essentially defect-free all-silica zeolite. While water in the van Koningsveld structure of MFI exhibits a first-order phase transition and condensation-like step for adsorption near room temperature, water in the Olson structure of MFI displays continuous adsorption, attributed to differences in the adsorption free energy landscapes. Structural analysis reveals that small geometric variations, particularly Si–O–Si bond angles near the strongest adsorption sites, lead to these substantial differences in adsorption behavior. Furthermore, our results highlight the sensitivity of simulated water adsorption isotherms in hydrophobic frameworks to seemingly small differences in the framework structures, force field parametrization, and simulation approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Performance prediction applying different reduced turbulence models to the SMART tokamak

The SMall Aspect Ratio Tokamak (SMART) is currently being commissioned at the University of Seville and will be able to compare the performance of positive and negative triangularity plasmas at low aspect ratio. Predictive simulations have been performed for different machine scenarios and heating schemes using the TRANSP code. The objectives of these simulations are to predict the parameters expected in positive triangularity plasmas, to guide diagnostic development, and to validate transport models. Several reduced turbulence models have been used to predict electron and ion temperatures for the operational phase 2. All models provide similar results from approximately mid-radius to the separatrix but important discrepancies are found in the core region. These positive triangularity results are compared with experiments from a similar size machine like GLOBUS-M2. The multi-mode model (MMM) shows the best agreement. Simulations with different boundary conditions have been performed and no strong differences have been observed between them. The impact of neutral beam injection (NBI) on the predicted profiles has also been addressed. Rotation reduces turbulence levels so higher temperatures are achieved when included in the simulations. Studying the different contributions to the thermal diffusivities, it is observed that electron temperature gradient (ETG) turbulence dominates at the plasma core while micro-tearing modes (MTM) dominate at the edge in the electron channel. In the ion channel, the neoclassical contribution is dominant at the core and at the very edge while the Weiland component, which includes ion temperature gradient mode (ITG), trapped electron mode (TEM), kinetic ballooning mode (KBM), peeling mode (PM) and collisionless and collision dominated magnetohydrodynamic (MHD) modes governs the mid-radius region. For phase 3, two plasmas with different electron densities have been studied. The case with lower density matches well a specific discharge of GLOBUS-M2. The higher density plasma shows high performance with β N ≈ 3.8.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

ESTIMATION OF THE WAKEFIELD RESONANT FREQUENCY USING DIFFERENT SIMULATION TOOLS

Reliable and fast wakefield calculations are important for beam dynamics and THz generation in accelerators. We compare approaches and limitations with different available simulation tools and compare results. As an example, we analyse a cylindrical corrugated waveguide with narrower and wider radii of 5 and 6 mm, and aperture width and periodicity of 1 and 2 mm using ABCI by KEK and ANSYS HFSS simulation software. First, ABCI was used to determine the resonant frequency of the cylindri-cal corrugated waveguide with different lengths. The corresponding results were taken as a reference to exam-ine the simulation method in the ANSYS HFSS environ-ment. The eigenmode solver of ANSYS HFSS was used to determine different resonant frequencies. This was fol-lowed by examining a cylindrical corrugated waveguide that was implemented having a length of 17 mm for dif-ferent conductor settings. The corresponding waveguide was fed by a plane wave having a resonant frequency that satisfies the intersection of the light line and dispersion curve of the corresponding mode. The analysis showed that the maximum loss factor was achieved at 39.20 and 40.07 GHz using ANSYS HFSS simulation data for differ-ent conductors, whereas ABCI resulted in 38.50 GHz. The talk will present the results gathered by different simula-tion setups implemented in ANSYS HFSS.

Unutmaz, Muhammed [SLAC National Accelerator Labor↗
NASA NTRS1973

Monthly and annual percentage levels of wind speed differences computed by using FPS-16 radar/Jimsphere wind profile data from Cape Kennedy, Florida

The percentage levels of wind speed differences are presented computed from sequential FPS-16 radar/Jimsphere wind profiles. The results are based on monthly profiles obtained from December 1964 to July 1970 at Cape Kennedy, Florida. The profile sequences contain a series of three to ten Jimspheres released at approximately 1.5-hour intervals. The results given are the persistence analysis of wind speed difference at 1.5-hour intervals to a maximum time interval of 12 hours. The monthly percentage of wind speed differences and the annual percentage of wind speed differences are tabulated. The percentage levels are based on the scalar wind speed changes calculated over an altitude interval of approximately 50 meters and printed out every 25 meters as a function of initial wind speed within each five-kilometer layer from near sea level to 20 km. In addition, analyses were made of the wind speed difference for the 0.2 to 1 km layer as an aid for studies associated with take-off and landing of the space shuttle.

Susko, M.↗
NASA NTRS1973

Mixed finite-difference scheme for free vibration analysis of noncircular cylinders

A mixed finite-difference scheme is presented for the free-vibration analysis of simply supported closed noncircular cylindrical shells. The problem is formulated in terms of eight first-order differential equations in the circumferential coordinate which possess a symmetric coefficient matrix and are free of the derivatives of the elastic and geometric characteristics of the shell. In the finite-difference discretization, two interlacing grids are used for the different fundamental unknowns in such a way as to avoid averaging in the difference-quotient expressions used for the first derivative. The resulting finite-difference equations are symmetric. The inverse-power method is used for obtaining the eigenvalues and eigenvectors.

Noor, A. K.↗
NASA NTRS1973

Mixed finite-difference scheme for analysis of simply supported thick plates.

A mixed finite-difference scheme is presented for the stress and free vibration analysis of simply supported nonhomogeneous and layered orthotropic thick plates. The analytical formulation is based on the linear, three-dimensional theory of orthotropic elasticity and a Fourier approach is used to reduce the governing equations to six first-order ordinary differential equations in the thickness coordinate. The governing equations possess a symmetric coefficient matrix and are free of derivatives of the elastic characteristics of the plate. In the finite difference discretization two interlacing grids are used for the different fundamental unknowns in such a way as to reduce both the local discretization error and the bandwidth of the resulting finite-difference field equations. Numerical studies are presented for the effects of reducing the interior and boundary discretization errors and of mesh refinement on the accuracy and convergence of solutions. It is shown that the proposed scheme, in addition to a number of other advantages, leads to highly accurate results, even when a small number of finite difference intervals is used.

Noor, A. K.↗
NASA NTRS1981

Mixed spectral/finite difference approximations for slightly viscous flows

A numerical scheme is presented, which employs a standard finite difference approximation for the viscous terms in high Reynolds number flows, and resorts to pseudo-spectral methods for the advection terms to greatly reduce the major source of numerical error without dramatically increasing computational cost. The spectral/finite difference (SFD) method evaluates the advection term and second-order differences to evaluate the diffusion term. The fully finite difference (FFD) method with second-order central differences on both terms is also used. The SFD method can handle strong shocks and can outperform the FFD method at moderate viscosity.

Zang, T. A.↗
NASA NTRS1983

An investigation of the accuracy of finite difference methods in the solution of linear elasticity problems

The accuracy of the finite difference method in the solution of linear elasticity problems that involve either a stress discontinuity or a stress singularity is considered. Solutions to three elasticity problems are discussed in detail: a semi-infinite plane subjected to a uniform load over a portion of its boundary; a bimetallic plate under uniform tensile stress; and a long, midplane symmetric, fiber reinforced laminate subjected to uniform axial strain. Finite difference solutions to the three problems are compared with finite element solutions to corresponding problems. For the first problem a comparison with the exact solution is also made. The finite difference formulations for the three problems are based on second order finite difference formulas that provide for variable spacings in two perpendicular directions. Forward and backward difference formulas are used near boundaries where their use eliminates the need for fictitious grid points.

Bauld, N. R., Jr.↗
NASA NTRS1983

An improved finite-difference analysis of uncoupled vibrations of tapered cantilever beams

An improved finite difference procedure for determining the natural frequencies and mode shapes of tapered cantilever beams undergoing uncoupled vibrations is presented. Boundary conditions are derived in the form of simple recursive relations involving the second order central differences. Results obtained by using the conventional first order central differences and the present second order central differences are compared, and it is observed that the present second order scheme is more efficient than the conventional approach. An important advantage offered by the present approach is that the results converge to exact values rapidly, and thus the extrapolation of the results is not necessary. Consequently, the basic handicap with the classical finite difference method of solution that requires the Richardson's extrapolation procedure is eliminated. Furthermore, for the cases considered herein, the present approach produces consistent lower bound solutions.

Subrahmanyam, K. B.↗
NASA NTRS1986

Regularity estimates up to the boundary for elliptic systems of difference equations

Regularity estimates up to the boundary for solutions of elliptic systems of finite difference equations were proved. The regularity estimates, obtained for boundary fitted coordinate systems on domains with smooth boundary, involve discrete Sobolev norms and are proved using pseudo-difference operators to treat systems with variable coefficients. The elliptic systems of difference equations and the boundary conditions which are considered are very general in form. The regularity of a regular elliptic system of difference equations was proved equivalent to the nonexistence of eigensolutions. The regularity estimates obtained are analogous to those in the theory of elliptic systems of partial differential equations, and to the results of Gustafsson, Kreiss, and Sundstrom (1972) and others for hyperbolic difference equations.

Strikwerda, J. C.↗
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 NTRS1984

Subjective workload and individual differences in information processing abilities

This paper describes several experiments examining the source of individual differences in the experience of mental workload. Three sources of such differences were examined: information processing abilities, timesharing abilities, and personality traits/behavior patterns. On the whole, there was little evidence that individual differences in information processing abilities or timesharing abilities are related to perceived differences in mental workload. However, individuals with strong Type A coronary prone behavior patterns differed in both single- and multiple-task performance from individuals who showed little evidence of such a pattern. Additionally, individuals with a strong Type A pattern showed some dissociation between objective performance and the experience of mental workload.

Damos, D. L.↗
NASA NTRS1986

An analysis of finite-difference and finite-volume formulations of conservation laws

Finite-difference and finite-volume formulations are analyzed in order to clear up the confusion concerning their application to the numerical solution of conservation laws. A new coordinate-free formulation of systems of conservation laws is developed, which clearly distinguishes the role of physical vectors from that of algebraic vectors which characterize the system. The analysis considers general types of equations--potential, Euler, and Navier-Stokes. Three-dimensional unsteady flows with time-varying grids are described using a single, consistent nomeclature for both formulations. Grid motion due to a non-inertial reference frame as well as flow adaptation is covered. In comparing the two formulations, it is found useful to distinguish between differences in numerical methods and differences in grid definition. The former plays a role for non-Cartesian grids, and results in only cosmetic differences in the manner in which geometric terms are handled. The differences in grid definition for the two formulations is found to be more important, since it affects the manner in which boundary conditions, zonal procedures, and grid singularities are handled at computational boundaries. The proper interpretation of strong and weak conservation-law forms for quasi-one-dimensional and axisymmetric flows is brought out.

Vinokur, Marcel↗
NASA NTRS1989

Chondrules in the Sharps H3 chondrite - Evidence for intergroup compositional differences among ordinary chondrite chondrules

Bulk compositions of 19 chondrules and one matrix-rich sample from H3.4 Sharps were determined by instrumental neutron activation analysis. Samples were characterized petrographically, and mineral compositions were determined by electron microprobe analysis. There is constancy among ordinary chondrite (OC) groups in the compositional interrelationships of different chondrule types; e.g., in H3 as well as L3 and LL3 chondrites, porphyritic chondrules are more refractory than nonporphyritic chondrules. Precursor components of H3 chondrules are closely related to those of LL3 chondrules. The mean Ir/Ni, Ir/Co, and Ir/Au ratios of H3 chondrules differ from the corresponding ratios of LL3 chondrules at the 99, 90, and 79 percent confidence levels, respectively. The ratios in H3 chondrules exceed those in LL3 chondrules by amounts similar to those by which H whole-rocks exceed LL whole-rocks. These data suggest that there are primary systematic differences in bulk composition between H and LL chondrules. These differences support the inference that chondrule formation occurred after major nebular fractionation events had established the observed bulk compositional differences among OC groups.

Rubin, Alan E.↗
NASA NTRS1989

An analysis of finite-difference and finite-volume formulations of conservation laws

Finite-difference and finite-volume formulations are analyzed in order to clear up the confusion concerning their application to the numerical solution of conservation laws. A new coordinate-free formulation of systems of conservation laws is developed, which clearly distinguishes the role of physical vectors from that of algebraic vectors which characterize the system. The analysis considers general types of equations: potential, Euler, and Navier-Stokes. Three-dimensional unsteady flows with time-varying grids are described using a single, consistent nomenclature for both formulations. Grid motion due to a non-inertial reference frame as well as flow adaptation is covered. In comparing the two formulations, it is found useful to distinguish between differences in numerical methods and differences in grid definition. The former plays a role for non-Cartesian grids, and results in only cosmetic differences in the manner in which geometric terms are handled. The differences in grid definition for the two formulations is found to be more important, since it affects the manner in which boundary conditions, zonal procedures, and grid singularities are handled at computational boundaries. The proper interpretation of strong and weak conservation-law forms for quasi-one-dimensional and axisymmetric flows is brought out.

Vinokur, Marcel↗
NASA NTRS1991

Chromite and olivine in type II chondrules in carbonaceous and ordinary chondrites - Implications for thermal histories and group differences

Unequilibrated chromite and olivine margin compositions in type II chondrules are noted to differ systematically among three of the chondrite groups, suggesting that type II liquids differed in composition among the groups. These differences may be interpreted as indicators of different chemical compositions of the precursor solids which underwent melting, or, perhaps, as differences in the extent to which immiscible metal sulfide droplets were lost during chondrule formation. Because zinc is detectable only in type II chromites which have undergone reequilibration, the high zinc contents reported for chondritic chromites in other studies probably reflect redistribution during thermal metamorphism.

Johnson, Craig A.↗
NASA NTRS1992

Central difference TVD and TVB schemes for time dependent and steady state problems

We use central differences to solve the time dependent Euler equations. The schemes are all advanced using a Runge-Kutta formula in time. Near shocks, a second difference is added as an artificial viscosity. This reduces the scheme to a first order upwind scheme at shocks. The switch that is used guarantees that the scheme is locally total variation diminishing (TVD). For steady state problems it is usually advantageous to relax this condition. Then small oscillations do not activate the switches and the convergence to a steady state is improved. To sharpen the shocks, different coefficients are needed for different equations and so a matrix valued dissipation is introduced and compared with the scalar viscosity. The connection between this artificial viscosity and flux limiters is shown. Any flux limiter can be used as the basis of a shock detector for an artificial viscosity. We compare the use of the van Leer, van Albada, mimmod, superbee, and the 'average' flux limiters for this central difference scheme. For time dependent problems, we need to use a small enough time step so that the CFL was less than one even though the scheme was linearly stable for larger time steps. Using a total variation bounded (TVB) Runge-Kutta scheme yields minor improvements in the accuracy.

Jorgenson, P.↗
NASA NTRS1992

Central difference TVD and TVB schemes for time dependent and steady state problems

We use central differences to solve the time dependent Euler equations. The schemes are all advanced using a Runge-Kutta formula in time. Near shocks, a second difference is added as an artificial viscosity. This reduces the scheme to a first order upwind scheme at shocks. The switch that is used guarantees that the scheme is locally total variation diminishing (TVD). For steady state problems it is usually advantageous to relax this condition. Then small oscillations do not activate the switches and the convergence to a steady state is improved. To sharpen the shocks, different coefficients are needed for different equations and so a matrix valued dissipation is introduced and compared with the scalar viscosity. The connection between this artificial viscosity and flux limiters is shown. Any flux limiter can be used as the basis of a shock detector for an artificial viscosity. We compare the use of the van Leer, van Albada, mimmod, superbee, and the 'average' flux limiters for this central difference scheme. For time dependent problems, we need to use a small enough time step so that the CFL was less than one even though the scheme was linearly stable for larger time steps. Using a total variation bounded (TVB) Runge-Kutta scheme yields minor improvements in the accuracy.

Jorgenson, P.↗