HED, DFT, and QMC – Connecting electronic structure methods to multi-physics simulations in HED/ICF
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Hazards of interaction of meteoroids with thin metallic shields of spacecraft structures and computations of impact damage for definition of penetration
Optimum structural meteoroid protection requirements for Apollo and Mars mission spacecraft
A framework to build simulation models for aircraft dynamic systems integration is described. The objective of the framework is increased simulation model fidelity and reduced time required to develop and modify these models. The equations of motion for an elastic aircraft and their impact on the framework are discussed in broad terms. A software tool which automatically generates FORTRAN routines for tabular data lookups, the language used to develop a simulation model, and the structures for passing information into a simulation are discussed. A simulation variable nomenclature is presented. The framework has been applied to build an open-loop F/A-18 simulation model. This example model is used to illustrate model reduction issues. Current deficiencies in the framework are identified as areas for future research.
The use of clinostats and centrifuges to explore the hypogravity range between zero and 1 g is described. Different types of clinostat configurations and clinostat-centrifuge combinations are compared. Some examples selected from the literature and current research in gravitational physiology are presented to show plant responses in the simulated hypogravity region of the g-parameter (0 is greater than g is greater than 1). The validation of clinostat simulation is discussed. Examples in which flight data can be compared to clinostat data are presented. The data from 3 different laboratories using 3 different plant species indicate that clinostat simulation in some cases were qualitatively similar to flight data, but that in all cases were quantitatively different. The need to conduct additional tests in weightlessness is emphasized.
Numerical simulations are used to model the dynamics of solid fragments in the high-pressure fuel turbopump of the Space Shuttle Main Engine (SSME HPFTP). The simulations are conducted in a probabilistic structure in order to simulate the variance in the geometrical configuration, material properties and initial conditions of the solid fragments. The results of the particle dynamics simulations are presented in the form of the probability of surface impacts, and probability distributions of the impacting velocity and impingement angle.
Numerical simulations are used to model the dynamics of solid fragments in the high pressure fuel turbopump of the space shuttle main engine (SSME HPFTP). The simulations are conducted in a probabilistic structure in order to simulate the variance in the geometrical configuration, material properties and initial conditions of the solid fragments. The results of the particle dynamics simulations are presented in the form of the probability of surface impacts, and probability distributions of the impacting velocity and impingement angle.
A computational fluid dynamics code which utilizes both structured and unstructured grids was developed. The objective of this study was to develop and demonstrate the ability of such a code to achieve solutions about complex geometries in two dimensions. An unstructured grid generator and flow solver were incorporated into the PARC2D structured flow solver. This new unstructured grid generator capability allows for easier generation and manipulation of complex grids. Several examples of the grid generation capabilities are provided. The coupling of different grid topologies and the manipulation of individual grids is shown. Also, grids for realistic geometries, a NACA 0012 airfoil and a wing/nacelle installation, were created. The flow over a NACA 0012 airfoil was used as a test case for the flow solver. Eight separate cases were run. They were both the inviscid and viscous solutions for two freestream Mach numbers and airfoil angle of attacks of 0 to 3.86 degrees. The Mach numbers chosen were for a subsonic case, Mach 0.6, and a case where supersonic regions and a shock wave exists, Mach 0.8. These test case conditions were selected to match experimentally obtained data for code comparison. The results show that the code accurately predicts the flow field for all cases.
CAPRI is a CAD-vendor neutral application programming interface designed for the construction of analysis and design systems. By allowing access to the geometry from within all modules (grid generators, solvers and post-processors) such tasks as meshing on the actual surfaces, node enrichment by solvers and defining which mesh faces are boundaries (for the solver and visualization system) become simpler. The overall reliance on file 'standards' is minimized. This 'Geometry Centric' approach makes multi-physics (multi-disciplinary) analysis codes much easier to build. By using the shared (coupled) surface as the foundation, CAPRI provides a single call to interpolate grid-node based data from the surface discretization in one volume to another. Finally, design systems are possible where the results can be brought back into the CAD system (and therefore manufactured) because all geometry construction and modification are performed using the CAD system's geometry kernel.
Coronal holes are magnetically open regions from which the solar wind streams. Magnetic reconnection has been invoked to reconcile the apparently rigid rotation of coronal holes with the differential rotation of magnetic flux in the photosphere. This mechanism might also be relevant to the formation of the slow solar wind, the properties of which seem to indicate an origin from the opening of closed magnetic field lines. We have developed a global MHD model to study the effect of differential rotation on the coronal magnetic field. Starting from a magnetic flux distribution similar to that of Wang et al., which consists of a bipolar magnetic region added to a background dipole field, we applied differential rotation over a period of 5 solar rotations. The evolution of the magnetic field and of the boundaries of coronal holes are in substantial agreement with the findings of Wang et al.. We identified examples of interchange reconnection and other changes of topology of the magnetic field. Possible consequences for the origin of the slow solar wind are also discussed.
A simulation of corrosive management on polymer composites durability is presented. The corrosive environment is assumed to manage the polymer composite degradation on a ply-by-ply basis. The degradation is correlated with a measured Ph factor and is represented by voids, temperature, and moisture which vary parabolically for voids and linearly for temperature and moisture through the laminate thickness. The simulation is performed by a computational composite mechanics computer code which includes micro, macro, combined stress failure, and laminate theories. This accounts for starting the simulation from constitutive material properties and up to the laminate scale which exposes the laminate to the corrosive environment. Results obtained for one laminate indicate that the ply-by-ply managed degradation degrades the laminate to the last one or the last several plies. Results also demonstrate that the simulation is applicable to other polymer composite systems as well.
Among icy moons of the outer Solar System, subsurface water oceans and large collisions both seem to be common, but the impact of the latter on the presence and persistence of the former is unclear and has rarely been investigated. Here we interface a smoothed-particle hydrodynamics model to simulate collisions with a thermal-structural evolution model to simulate the evolution of moons pre-collision, post-collision and without a collision. Overall, even such large-scale collisions affect only the ocean thickness or longevity, and the presence or absence of an ocean is affected for only a part of a moon’s history. In reaccreted moons, the ocean survives the impact and becomes much thicker inside larger moons with radius near 1,000 km, whereas an ocean that would otherwise arise inside moons with radius near 500 km is absent because the collision promotes ice–rock differentiation. Our simulations have not yielded an ocean developed post-impact—whether directly via collisional or reaccretional heating or indirectly through tidal heating due to collision-induced orbital changes—in a moon that would otherwise have remained frozen. The ocean-enhancing effect is pronounced only for late disruptive impacts onto large, 1,000-km-class targets, which are unlikely in recent solar system history.
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In this work, we studied the recrystallization phenomena in copper using phase field modeling technique. EBSD information is successfully translated on to MOOSE and quantitative phase field simulations for Copper are performed on MOOSE. DREAM 3D software is utilized to transform EBSD data into a format which is then used to conduct phase field simulations, with initial grain structure obtained from EBSD data. Several simulations are performed and a comparison is made against various cases: isotropic grain growth without any deformed grains, deformed grains with constant dislocation density, and deformed grains with orientation dependent dislocation density.
Abstract not provided.
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The size, shape, and charge of structures, such as proteins and amphiphile assemblies, respond in an interconnected manner to solution ionic conditions. Here, we analyze assemblies of an amphiphile (C 16 K 2 ), with two ionizable amino acids [lysine (K)] coupled to a 16-carbon alkyl tail, via small-angle X-ray scattering (SAXS), nonlinear Poisson–Boltzmann theory (nl-PB), and hybrid Monte Carlo-molecular dynamics (MC-MD) simulations. SAXS revealed structural transitions from spherical micelles to cylindrical micelles to bilayers with increasing pH. By combining SAXS-determined structural information and nl-PB, we derived the molecular degree of ionization as a function of pH. The back-calculated titration curves matched the experimental data over an extended pH range, without adjustable parameters. Similarly, the SAXS data on the evolution of spherical micelle structure with ionic strength were combined with nl-PB and MC-MD to derive the bare and effective charges. MC-MD, which considered finite ion sizes, showed that bare and effective charges saturate quickly with increasing salt concentration. Furthermore, the calculated effective charges closely matched results from Zeta-potential measurements. The presented approach has advantages over customary methods for charge regulation, such as the Henderson–Hasselbalch (HH) or Hill models, where molecular ionization/deionization in assemblies is described by effective pKs that are distinct from the pK for isolated molecules. However, these models lack a physical explanation for these pK shifts. By contrast, our approach of combining structural details with an electrostatic model and simulations provides a more intuitive understanding of structure-charge coupling and a framework for understanding charge regulation in many synthetic and biological systems.
Bottlebrush polymers are a unique class of macromolecular architectures with a plethora of potential industrial and pharmaceutical applications that critically depend on the bottlebrush shape and dimensions. Here, a systematic series of 12 cylindrical and 12 cone-shaped (tapered) bottlebrush polymers with poly(tert-butyl acrylate) (PtBA) or polystyrene (PS) side chains were synthesized using the sequential addition of macromonomers ring-opening metathesis polymerization (SAM-ROMP) grafting-through method. Small-angle neutron scattering (SANS) studies on dilute solutions of the two types of bottlebrush polymers provided noninvasive characterization of their structural dimensions and chain conformations. Simulated SANS traces, generated using coarse-grained molecular dynamics simulations, reproduced the distinctive features observed in the experimental SANS signals and provided necessary validation for data modeling. The combined analysis of experimental and simulated SANS signals yielded key structural and conformational parameters, including the bottlebrush radius, length, and Kuhn length as well as the excluded volume parameter and the correlation length of the polymer side chains. Importantly, the obtained structural parameters followed well-defined scaling laws as a function of the backbone and side chain degrees of polymerization, as predicted by mean field theories. In conclusion, these findings provide clear experimental and computational evidence of the interdependence of structural and conformational properties in an important class of polymer architectures.