Search NASA⌕ Search

SEARCH · Search NASA

Results for “Implicit modeling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The role of complementary shape in protein dimerization

Shape guides colloidal nanoparticles to form complex assemblies, but its role in defining interfaces in biomolecular complexes is less clear. In this work, we isolate the role of shape in protein complexes by studying the reversible binding processes of 46 protein dimer pairs, and investigate when entropic effects from shape complementarity alone are sufficient to predict the native protein binding interface. We employ depletants using a generic, implicit depletion model to amplify the magnitude of the entropic forces arising from lock-and-key binding and isolate the effect of shape complementarity in protein dimerization. For 13% of the complexes studied here, protein shape is sufficient to predict native complexes as equilibrium assemblies. We elucidate the results by analyzing the importance of competing binding configurations and how it affects the assembly. Furthermore, a machine learning classifier, with a precision of 89.14% and a recall of 77.11%, is able to identify the cases where shape alone predicts the native protein interface.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Membrane-mediated dimerization of spherocylindrical nanoparticles

Here we present a numerical investigation of the modes of adhesion and endocytosis of two spherocylindrical nanoparticles (SCNPs) on planar and tensionless lipid membranes, using systematic molecular dynamics simulations of an implicit-solvent model, with varying values of the SCNPs' adhesion strength and dimensions. We found that at weak values of the adhesion energy per unit of area, ξ, the SCNPs are monomeric and adhere to the membrane in the parallel mode. As ξ is slightly increased, the SCNPs dimerize into wedged dimers, with an obtuse angle between their major axes that decreases with increasing ξ. However, as ξ is further increased, we found that the final adhesion state of the two SCNPs is strongly affected by the initial distance, d 0 , between their centers of mass, upon their adhesion. Namely, the SCNPs dimerize into wedged dimers, with an acute angle between their major axes, if d 0 is relatively small. However, for relatively high d 0 , they adhere individually to the membrane in the monomeric normal mode. For even higher values of ξ and small values of d 0 , the SCNPs cluster into tubular dimers. However, they remain monomeric if d 0 is high. Finally, the SCNPs endocytose either as a tubular dimer, if d 0 is low or as monomers for large d 0 , with the onset value of ξ of dimeric endocytosis being lower than that of monomeric endocytosis. Dimeric endocytosis requires that the SCNPs adhere simultaneously at nearby locations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Probing the thermodynamics and kinetics of ethylene carbonate reduction at the electrode–electrolyte interface with molecular simulations

Understanding the formation of the solid-electrolyte interphase (SEI) in lithium-ion batteries (LIBs) is an ongoing area of research due to its high degree of complexity and the difficulties encountered by experimental studies. Herein, we investigate the initial stage of SEI growth, the reduction reaction of ethylene carbonate (EC), from both a thermodynamic and kinetic approach with theory and molecular simulation. We employed both the potential distribution theorem (PDT) and the SMD implicit solvent model to EC solvation for the estimation of reduction potentials of Li$^+$, EC, and Li$^+$-solvating EC (s-EC), as well as reduction rate constants of EC and s-EC. We find that solvation effects greatly influence these quantities of interest, particularly the Li$^+$/Li reference electrode potential in EC solvent. Further, we also compute the inner- and outer-sphere reorganization energies for both EC and s-EC at the interface of liquid EC and a hydroxyl-terminated graphite surface, where total reorganization energies are predicted to be 76.6 and 88.9 kcal/mol, respectively. With the computed reorganization energies, we estimate reduction rate constants across a range of overpotentials and show that EC has a larger electron transfer rate constant than s-EC at equilibrium, despite s-EC being more thermodynamically favorable. Furthermore, this manuscript demonstrates how ion solvation effects largely govern the prediction of reduction potentials and electron transfer rate constants at the electrode-electrolyte interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Driving force and pathway in polyelectrolyte complex coacervation

There is notable discrepancy between experiments and coarse-grained model studies regarding the thermodynamic driving force in polyelectrolyte complex coacervation: experiments find the free energy change to be dominated by entropy, while simulations using coarse-grained models with implicit solvent usually report a large, even dominant energetic contribution in systems with weak to intermediate electrostatic strength. Here, using coarse-grained, implicit-solvent molecular dynamics simulation combined with thermodynamic analysis, we study the potential of mean force (PMF) in the two key stages on the coacervation pathway for symmetric polyelectrolyte mixtures: polycation–polyanion complexation and polyion pair–pair condensation. We show that the temperature dependence in the dielectric constant of water gives rise to a substantial entropic contribution in the electrostatic interaction. By accounting for this electrostatic entropy, which is due to solvent reorganization, we find that under common conditions (monovalent ions, room temperature) for aqueous systems, both stages are strongly entropy-driven with negligible or even unfavorable energetic contributions, consistent with experimental results. Furthermore, for weak to intermediate electrostatic strengths, this electrostatic entropy, rather than the counterion-release entropy, is the primary entropy contribution. From the calculated PMF, we find that the supernatant phase consists predominantly of polyion pairs with vanishingly small concentration of bare polyelectrolytes, and we provide an estimate of the spinodal of the supernatant phase. Finally, we show that prior to contact, two neutral polyion pairs weakly attract each other by mutually induced polarization, providing the initial driving force for the fusion of the pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

An Implicit Approach to Phase Field Modeling of Solidification for Additively Manufactured Alloys [Slides]

We are leveraging modern algorithms and computational science to provide a route to predictive simulation of microstructure evolution on emerging exascale architectures. We are utilizing the fastest supercomputers in the world for modeling and simulation of microstructure evolution for generation of data under AM conditions. Solidification conditions in AM can be tailored for the reliable design of materials to specific performance requirements. Developing computational tools to further characterize alloys and correlate the processing-structure-properties-performance (PSPP) relationship.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Motion-base simulator results of advanced supersonic transport handling qualities with active controls

Handling qualities of the unaugmented advanced supersonic transport (AST) are deficient in the low-speed, landing approach regime. Consequently, improvement in handling with active control augmentation systems has been achieved using implicit model-following techniques. Extensive fixed-based simulator evaluations were used to validate these systems prior to tests with full motion and visual capabilities on a six-axis motion-base simulator (MBS). These tests compared the handling qualities of the unaugmented AST with several augmented configurations to ascertain the effectiveness of these systems. Cooper-Harper ratings, tracking errors, and control activity data from the MBS tests have been analyzed statistically. The results show the fully augmented AST handling qualities have been improved to an acceptable level.

Feather, J. B.↗
NASA NTRS1981

Spatial reasoning in remotely sensed data

Photointerpreters employ a variety of implicit spatial models to provide interpretations from remotely sensed aerial or satellite imagery. In this paper one application is illustrated: how ridges and valleys can be automatically interpreted from Landsat imagery of a mountainous area, and how a relative elevation terrain model can be constructed from this interpretation. How to examine valleys for the possible presence of streams or rivers is shown, and how a spatial relational model can be set up to make a final interpretation of the river drainage network is explored.

Campbell, J.↗
NASA NTRS1985

Finite element algorithms for compressible flow computation on a supercomputer

Methods of applying computational fluid dynamics techniques to engineering problems are discussed. The linking factors between theoretical and applied research are the shape and weight functions which produce the Galerkin finite element schemes. The flow is unsteady, viscous, heat conducting and compressible, and steady-state flows are the asymptotic limit of unsteady flows. All flows are described by the time-averaged Navier-Stokes equations (NSE) with mass and energy conservation. Local curvilinear intrinsic coordinates are applied to discretize the NSE in arbitrary geometric domains. A modified weighted residuals approach defines the discrete analogs of the physical systems modeled and a general interpolants method is used to derive families of numerical models, both implicit and explicit, finite difference and finite elemnt, from a single point of departure. Time-dependent element approximations are achieved with a progressive assembly of generalized elements method. Hyperbolic steady-state Euler algorithms and quasi-parabolic are spatial marching algorithms for solving the discretized equations. Application of the techniques is illustrated through calculation of the compressible flow around a hypersonic flight vehicle at 100,000 ft at zero angle of attack at speeds of Mach 4-10.

Spradley, L. W.↗
NASA NTRS1990

A multigrid solver for semi-implicit global shallow-water models

A multigrid solver is developed for the discretized two-dimensional elliptic equation on the sphere that arises from a semiimplicit time discretization of the global shallow-water equations. Different formulations of the semiimplicit scheme result in variable-coefficient Helmholtz-type equations for which no fast direct solvers are available. The efficiency of the multigrid solver is optimal, in the sense that the total operation count is proportional to the number of unknowns. Numerical experiments using initial data derived from actual 300-mb height and wind velocity fields indicate that the present model has very good accuracy and stability properties.

Barros, Saulo R. M.↗
NASA NTRS1992

Multiple switch-off slow shock solutions

A new electromagnetic quasi-neutral time-dependent implicit hybrid model for simulating the slow-mode switch-off shock is developed, in which the electrons are treated as a finite-mass adiabatic fluid (gamma sub e = 5/3), whose motion along the shock normal provides local charge neutrality. The model is used to examine the effects of various boundary conditions applied during shock formation. It is shown that, for each upstream condition, two distinctly different slow-shock structures can be obtained: a low-shock structure with a trailing magnetic wave (TMW) and a slow-shock structure without a TMW, depending strongly on the boundary conditions for the electric and magnetic fields at the physical piston which generates the shock. The results indicate that the slow-shock structure with a TMW is nonlinearly unstable with respect to changes in the upstream magnetic field, suggesting that the downstream structure of slow shocks need not be associated with a TMW.

Vu, H. X.↗
NASA NTRS1993

Application of fast Fourier transforms to the direct solution of a class of two-dimensional separable elliptic equations on the sphere

An efficient, direct, second-order solver for the discrete solution of a class of two-dimensional separable elliptic equations on the sphere (which generally arise in implicit and semi-implicit atmospheric models) is presented. The method involves a Fourier transformation in longitude and a direct solution of the resulting coupled second-order finite-difference equations in latitude. The solver is made efficient by vectorizing over longitudinal wave-number and by using a vectorized fast Fourier transform routine. It is evaluated using a prescribed solution method and compared with a multigrid solver and the standard direct solver from FISHPAK.

Moorthi, Shrinivas↗
NASA NTRS1994

Heliospheric current sheet inclinations predicted from source surface maps

The inclinations of the neutral line at the ecliptic plane derived from source surface model maps of coronal fields are measured for the interval from June 1976 to March 1992. The mean and median values of 53 deg and 57 deg are close to the average inclinations determined earlier from minimum variance analyses of solar wind measurements at sector boundaries, but the mode falls in the 80 deg - 90 deg bin. This result, which is based on the model assumptions implicit in deriving the source surface maps, predicts that the heliospheric current sheet typically intersects the ecliptic plane nearly at right angles, even without steepening by stream interaction regions. High inclinations dominate the solar cycle for about 7 years around solar maximum. Dips to lower inclination occur near solar minimum, but high variance admits a wide range of inclinations throughout the cycle. Compared to the smooth solar cycle variation of the maximum latitudinal excursion of the neutral line, often treated as the tilt angle of a flat heliospheric current sheet, the noisy variation of the inclinations reflects the degree to which the neutral line deviates from a sine wave, implying warps and corrugations in the current sheet. About a third of the time the neutral line so deviates that it doubles back in longitude.

Shodhan, S.↗
NASA NTRS2003

Aeroelastic System Development Using Proper Orthogonal Decomposition and Volterra Theory

This research combines Volterra theory and proper orthogonal decomposition (POD) into a hybrid methodology for reduced-order modeling of aeroelastic systems. The out-come of the method is a set of linear ordinary differential equations (ODEs) describing the modal amplitudes associated with both the structural modes and the POD basis functions for the uid. For this research, the structural modes are sine waves of varying frequency, and the Volterra-POD approach is applied to the fluid dynamics equations. The structural modes are treated as forcing terms which are impulsed as part of the uid model realization. Using this approach, structural and uid operators are coupled into a single aeroelastic operator. This coupling converts a free boundary uid problem into an initial value problem, while preserving the parameter (or parameters) of interest for sensitivity analysis. The approach is applied to an elastic panel in supersonic cross ow. The hybrid Volterra-POD approach provides a low-order uid model in state-space form. The linear uid model is tightly coupled with a nonlinear panel model using an implicit integration scheme. The resulting aeroelastic model provides correct limit-cycle oscillation prediction over a wide range of panel dynamic pressure values. Time integration of the reduced-order aeroelastic model is four orders of magnitude faster than the high-order solution procedure developed for this research using traditional uid and structural solvers.

Lucia, David J.↗