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At least 487 records · Page 27

Secular rotational motions and the mechanical structure of a dynamical viscoelastic earth

A survey is presented of analytical methods for computing the linear responses of the rotational axis of a layered viscoelastic earth to surface loading. Theoretical research in this area is first summarized, and the differences between the mechanical boundary conditions to be applied at the interface separating the upper and lower mantles for an adiabatically and chemically stratified mantle are discussed. Some examples of polar wander and secular variation of the spin rate from glacial excitation are presented for various types of chemical and viscosity stratifications. The effects of an artificial density jump at the base of the lithosphere in models are examined, and certain issues concerning the fluid tidal Love number for different types of density stratification are addressed. The meaning of effective plate thickness over geological time scales for rotational dynamics is discussed.

Yuen, D. A.↗

Nuclear–Electronic Orbital Quantum Mechanical/Molecular Mechanical Real-Time Dynamics

Simulating the nuclear–electronic quantum dynamics of large-scale molecular systems in the condensed phase is key for studying biologically and chemically important processes such as proton transfer and proton-coupled electron transfer reactions. Herein, the real-time nuclear–electronic orbital time-dependent density functional theory (RT-NEO-TDDFT) approach is combined with a hybrid quantum mechanical/molecular mechanical (QM/MM) strategy to enable the accurate description of coupled nuclear–electronic quantum dynamics in the presence of heterogeneous environments such as solvent or proteins. The densities of the electrons and quantum protons are propagated in real time, while the other nuclei are propagated classically on the instantaneous electron–proton vibronic surface. This approach is applied to phenol bound to lysozyme, intramolecular proton transfer in malonaldehyde, and nonequilibrium excited-state intramolecular proton transfer in o-hydroxybenzaldehyde. Furthermore, these examples illustrate that the RT-NEO-TDDFT framework, coupled with an atomistic representation of the environment, allows the simulation of condensed-phase systems that exhibit significant nuclear quantum effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Efficient dynamic simulation for multiple chain robotic mechanisms

An efficient O(mN) algorithm for dynamic simulation of simple closed-chain robotic mechanisms is presented, where m is the number of chains, and N is the number of degrees of freedom for each chain. It is based on computation of the operational space inertia matrix (6 x 6) for each chain as seen by the body, load, or object. Also, computation of the chain dynamics, when opened at one end, is required, and the most efficient algorithm is used for this purpose. Parallel implementation of the dynamics for each chain results in an O(N) + O(log sub 2 m+1) algorithm.

Lilly, Kathryn W.↗

Dynamic Modeling and Soil Mechanics for Path Planning of the Mars Exploration Rovers

To help minimize risk of high sinkage and slippage during drives and to better understand soil properties and rover terramechanics from drive data, a multidisciplinary team was formed under the Mars Exploration Rover project to develop and utilize dynamic computer-based models for rover drives over realistic terrains. The resulting system, named ARTEMIS (Adams-based Rover Terramechanics and Mobility Interaction System), consists of the dynamic model, a library of terramechanics subroutines, and the high-resolution digital elevation maps of the Mars surface. A 200-element model of the rovers was developed and validated for drop tests before launch, using Adams dynamic modeling software. The external library was built in Fortran and called by Adams to model the wheel-soil interactions include the rut-formation effect of deformable soils, lateral and longitudinal forces, bull-dozing effects, and applied wheel torque. The paper presents the details and implementation of the system. To validate the developed system, one study case is presented from a realistic drive on Mars of the Opportunity rover. The simulation results match well from the measurement of on-board telemetry data. In its final form, ARTEMIS will be used in a predictive manner to assess terrain navigability and will become part of the overall effort in path planning and navigation for both Martian and lunar rovers.

rover↗

Dynamic Modeling and Soil Mechanics for Path Planning of the Mars Exploration Rovers

To help minimize risk of high sinkage and slippage during drives and to better understand soil properties and rover terramechanics from drive data, a multidisciplinary team was formed under the Mars Exploration Rover (MER) project to develop and utilize dynamic computer-based models for rover drives over realistic terrains. The resulting tool, named ARTEMIS (Adams-based Rover Terramechanics and Mobility Interaction Simulator), consists of the dynamic model, a library of terramechanics subroutines, and the high-resolution digital elevation maps of the Mars surface. A 200-element model of the rovers was developed and validated for drop tests before launch, using MSC-Adams dynamic modeling software. Newly modeled terrain-rover interactions include the rut-formation effect of deformable soils, using the classical Bekker-Wong implementation of compaction resistances and bull-dozing effects. The paper presents the details and implementation of the model with two case studies based on actual MER telemetry data. In its final form, ARTEMIS will be used in a predictive manner to assess terrain navigability and will become part of the overall effort in path planning and navigation for both Martian and lunar rovers.

terramechanics↗

New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: A molecular dynamics study

When exposed to fire, the integrity of cement-based materials is governed by thermally-induced changes in the mechanical properties of their binding phase, i.e., the calcium–silicate–hydrate (C–S–H) gel. However, the effect of temperature on the structure, density, and mechanical properties of C–S–H remains only partially known. Here, based on reactive molecular dynamics simulations, we reveal the nature of thermally-induced damage in C–S–H gels. In general, we show that, at the atomic scale, exposure to high temperature results in partial dehydration, volumetric shrinkage, disordering, and stiffening in the C–S–H grains. However, we show that the thermal response of C–S–H strongly depends on its chemical composition, wherein C–S–H systems associated with lower Ca/Si molar ratios are able to undergo higher temperatures before amorphization. Based on these results, we demonstrate that the stiffness of C–S–H gels (i.e., including porosity—as probed by nanoindentation) is governed by a competition between the stiffening of the grains and the decrease in packing density—wherein the latter eventually become predominant.

36 MATERIALS SCIENCE↗

Modeling the mechanisms of coastal vegetation dynamics and ecosystem responses to changing water levels

Coastal forests are increasingly experiencing mortality due to inundation by fresh- and seawater, leading to their replacement by marshes. These shifts alter vegetation composition, biogeochemical cycling, carbon storage, and hydrology. Using a hydraulically enabled ecosystem demography model (FATES-Hydro), we conducted numerical experiments to investigate the mechanisms behind inundation-driven forest loss and the ecosystem-scale consequences of forest-to-marsh transitions. We compared mortality processes and their effects across broadleaf and conifer trees at two coastal sites – Lake Erie (freshwater) and Chesapeake Bay (saline). Our simulations show that hydraulic failure, driven by root loss under prolonged flooding, is the primary mortality mechanism across both tree types and sites. Forest replacement by marsh reduced ecosystem-scale leaf area index (LAI), gross primary production (GPP), transpiration, and deep soil water uptake in conifer forests, while broadleaf forests experienced smaller changes due to lower initial LAI and greater marsh compensation. Marsh invasion occurred following canopy thinning driven by tree mortality. These findings suggest that, under similar root loss, hydraulic failure dominates coastal tree mortality regardless of species or water type, with denser forests experiencing stronger ecosystem impacts. Our study identifies key mortality mechanisms and offers testable hypotheses for future empirical studies on coastal vegetation change.

Ding, Junyan [Occidental College, Los Angeles, CA ↗

Overview of the GRC Stirling Convertor System Dynamic Model

A Stirling Convertor System Dynamic Model has been developed at the Glenn Research Center for controls, dynamics, and systems development of free-piston convertor power systems. It models the Stirling cycle thermodynamics, heat flow, gas, mechanical, and mounting dynamics, the linear alternator, and the controller. The model's scope extends from the thermal energy input to thermal, mechanical dynamics, and electrical energy out, allowing one to study complex system interactions among subsystems. The model is a non-linear time-domain model containing sub-cycle dynamics, allowing it to simulate transient and dynamic phenomena that other models cannot. The model details and capability are discussed.

Lewandowski, Edward J.↗

CFD Simulations of the Supersonic Inflatable Aerodynamic Decelerator (SIAD) Ballistic Range Tests

A series of ballistic range tests were performed on a scaled model of the Supersonic Flight Demonstration Test (SFDT) intended to test the Supersonic Inflatable Aerodynamic Decelerator (SIAD) geometry. The purpose of these experiments were to provide aerodynamic coefficients of the vehicle to aid in mission and vehicle design. The experimental data spans the moderate Mach number range, $3.8-2.0$, with a total angle of attack ($alpha_T$) range, $10o-20o$. These conditions are intended to span the Mach-$alpha$ space for the majority of the SFDT experiment. In an effort to validate the predictive capabilities of Computational Fluid Dynamics (CFD) for free-flight aerodynamic behavior, numerical simulations of the ballistic range experiment are performed using the unstructured finite volume Navier-Stokes solver, US3D. Comparisons to raw vehicle attitude, and post-processed aerodynamic coefficients are made between simulated results and experimental data. The resulting comparisons for both raw model attitude and derived aerodynamic coefficients show good agreement with experimental results. Additionally, near body pressure field values for each trajectory simulated are investigated. Extracted surface and wake pressure data gives further insights into dynamic flow coupling leading to a potential mechanism for dynamic instability.

CFD modeling↗

Highly Active Hydrogen Evolution Reaction (HER) Catalysts Formed by Energetic Pt n Cluster Deposition: Deposition Dynamics and the HER Mechanism

Mass-selected Pt n + (n ≤ 7) were deposited at variable energies on highly oriented pyrolytic graphite (HOPG), creating highly active hydrogen evolution reaction (HER) electrocatalysts. HER mass activities were ~2 to >10 times higher than those for the surface atoms in bulk Pt and for Pt n deposited on several other supports. Thus, high activity reflects the Pt-C structures formed by energetic Pt n -HOPG impacts, in addition to high Pt surface availability. The Pt n /HOPG electrodes were probed by X-ray photoelectron spectroscopy, low energy ion scattering, and electron microscopy. Born-Oppenheimer molecular dynamics (BOMD) was used to simulate Pt n - HOPG impacts, revealing the types of structures formed at different energies, then DFT was used to probe their most important HER pathways. For low deposition energies, the Pt n deposit onto the HOPG surface with sub-unit sticking probability, aggregating at defects. With increasing deposition energy, the sticking probability initially decreases, then rises to unity as subplantation and defect creation allow formation of strongly bonded platinum-carbon structures. Barriers for HER on these structures were found to be low and weakly dependent on Pt n size, consistent with experiment. The activities were highest for small covalently-bonded Pt-C structures created at high deposition energies. The larger aggregated structures formed at low energies were less active, but still substantially better than the bulk Pt surface monolayer. The catalysts were stable in repeated potential cycling at reducing potentials, but electrodes containing subplanted Pt became more active when scanned to oxidizing potentials, due to emergence of subplanted Pt onto the surface.

08 HYDROGEN↗

Identification of Nonlinear Micron-Level Mechanics for a Precision Deployable Joint

The experimental identification of micron-level nonlinear joint mechanics and dynamics for a pin-clevis joint used in a precision, adaptive, deployable space structure are investigated. The force-state mapping method is used to identify the behavior of the joint under a preload. The results of applying a single tension-compression cycle to the joint under a tensile preload are presented. The observed micron-level behavior is highly nonlinear and involves all six rigid body motion degrees-of-freedom of the joint. it is also suggests that at micron levels of motion modelling of the joint mechanics and dynamics must include the interactions between all internal components, such as the pin, bushings, and the joint node.

Bullock, S. J.↗

A discrete dislocation dynamics study of precipitate bypass mechanisms in nickel-based superalloys

Order strengthening in nickel-based superalloys is associated with the extra stress required for dislocations to bypass the $\gamma'$ precipitates distributed in the $\gamma$ matrix. Depending on the operating conditions and microstructure, a rich variety of bypass mechanism has been identified, with various shearing and Orowan looping processes gradually giving way to climb bypass as the operating conditions change from the low/intermediate temperatures and high stress regime, to the high temperature and low stress regime. When anti phase boundary (APB) shearing and Orowan looping mechanisms operate, the classical picture is that, at for a given volume fraction, the bypass mechanism changes from shearing to looping with increased particle size and within a broad coexistence size window. Another possibility, which is supported by indirect experimental evidence, is that a third “hybrid” transition mechanism may operate. Here, in this paper we use discrete dislocation dynamics (DDD) simulations to study dislocation bypass mechanisms in Ni-based superalloys. We develop a new method to compute generalized stacking fault forces in DDD simulations, based on a concept borrowed from complex analysis and known as the winding number of a closed curve about a point. We use this method to study the mechanisms of bypass of a square lattice of spherical $\gamma'$ precipitates by $a/2\langle110\rangle$ {111} edge dislocations, as a function of the precipitates volume fraction and size. We show that not only the hybrid mechanism is possible, but also that it operates as the transition mechanism between the shearing and looping regimes over a wide range of precipitates volume fraction and radii. Based on our simulation results, we propose a simple model for the strength of this mechanism. We also consider the effects of a $\gamma$/$\gamma'$ lattice misfit on the bypass mechanisms, which we approximate by an additional precipitate stress computed according to Eshelby’s inclusion theory. We show that in the shearing and hybrid looping-shearing regimes, a lattice misfit generally results in an increased bypass stress. For sufficiently high lattice misfit, the critical bypass configuration in attractive dislocation-precipitates interactions changes dramatically, and the bypass stress is controlled by the pinning of the trailing dislocation on the exit side of the precipitates, similar to what has been reported in the high-temperature creep literature.

36 MATERIALS SCIENCE↗

Understanding the phase transformation mechanisms that affect the dynamic response of Fe-based microstructures at the atomic scales

Large-scale molecular dynamics (MD) simulations were carried out to investigate the shock-induced evolution of microstructure in Fe-based systems comprising single-crystal and layered Cu/Fe alloys with a distribution of interfaces. The shock compression of pure single-crystal Fe oriented along [110] above a threshold pressure results in a BCC (α)→HCP (ε) phase transformation behavior that generates a distribution of ε phase variants in the phase transformed region of the microstructure behind the shock front. The propagation of the release wave through a phase transformed ε phase causes a reverse ε→α phase transformation and renders a distribution of twins for the [110] oriented Fe that serve as void nucleation sites during spall failure. The simulations reveal that the α→ε→α transformation-induced twinning for shock loading along the [110] direction is due to a dominant ε phase variant formed during compression that rotates on the arrival of the release wave followed by a reverse phase transformation to twins in the α phase. The modifications in the evolution of the ε phase variants and twins in Fe behavior are also studied for Cu–Fe layered microstructures due to the shock wave interactions with the Cu/Fe interfaces using a newly constructed Cu–Fe alloy potential. Here, the MD simulations suggest that interfaces affect the observed variants during shock compression and, hence, distributions of twins during shock release that affects the void nucleation stresses in the Fe phase of Cu/Fe microstructures.

36 MATERIALS SCIENCE↗

Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics

Hot carriers generated from the decay of plasmon excitation can be harvested to drive a wide range of physical or chemical processes. However, their generation efficiency is limited by the concomitant phonon-induced relaxation processes by which the energy in excited carriers is transformed into heat. However, simulations of dynamics of nanoscale clusters are challenging due to the computational complexity involved. Here, in this paper, we adopt our newly developed Trajectory Surface Hopping (TSH) nonadiabatic molecular dynamics algorithm to simulate plasmon relaxation in Au 20 clusters, taking the atomistic details into account. The electronic properties are treated within the Linear Response Time-Dependent Tight-binding Density Functional Theory (LR-TDDFTB) framework. The relaxation of plasmon due to coupling to phonon modes in Au 20 beyond the Born–Oppenheimer approximation is described by the TSH algorithm. The numerically efficient LR-TDDFTB method allows us to address a dense manifold of excited states to ensure the inclusion of plasmon excitation. Starting from the photoexcited plasmon states in Au 20 cluster, we find that the time constant for relaxation from plasmon excited states to the lowest excited states is about 2.7 ps, mainly resulting from a stepwise decay process caused by low-frequency phonons of the Au 20 cluster. Furthermore, our simulations show that the lifetime of the phonon-induced plasmon dephasing process is ~10.4 fs and that such a swift process can be attributed to the strong nonadiabatic effect in small clusters. Our simulations demonstrate a detailed description of the dynamic processes in nanoclusters, including plasmon excitation, hot carrier generation from plasmon excitation dephasing, and the subsequent phonon-induced relaxation process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High-bandwidth Dynamic Load Emulation of Mechanical Systems using Electric Drives

Machine drives are versatile systems that can be programmed to emulate a variety of mechanical loads. In this paper, we walk through the modeling and control framework of a shaft-coupled dual-motor drive system that is programmed to emulate a fictitious mechanical system. We quantitatively evaluate the control performance of such a system and derive a theoretical limit that explains its inaccuracy at high operating frequencies. To overcome this problem, we propose an alternate control structure that achieves the same control objective at high frequencies as well. After suitable adjustments are made to the controller, we validate its performance using simulation results.

machine drives ,load emulation, speed-torque chara↗