Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
SEARCH · Engineering Papers
Results for “Structural dynamics”
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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Spin structure and dynamics of the topological semimetal Co 3 Sn 2-x In x S 2
The anomalous Hall effect (AHE), typically observed in ferromagnetic (FM) metals with broken time-reversal symmetry, depends on electronic and magnetic properties. In Co 3 Sn 2-x In x S 2 , a giant AHE has been attributed to Berry curvature associated with the FM Weyl semimetal phase, yet recent studies report complicated magnetism. We use neutron scattering to determine the spin dynamics and structures as a function of x and provide a microscopic understanding of the AHE and magnetism interplay. Spin gap and stiffness indicate a contribution from Weyl fermions consistent with the AHE. The magnetic structure evolves from c-axis ferromagnetism at x = 0 to a canted antiferromagnetic (AFM) structure with reduced c-axis moment and in-plane AFM order at x = 0.12 and further reduced c-axis FM moment at x = 0.3. Since noncollinear spins can induce non-zero Berry curvature in real space acting as a fictitious magnetic field, our results revealed another AHE contribution, establishing the impact of magnetism on transport.
36 MATERIALS SCIENCE↗
Space truss zero gravity dynamics
The Structural Dynamics Branch of the Air Force Flight Dynamics Laboratory in cooperation with the Reduced Gravity Office of the NASA Lyndon B. Johnson Space Center (JSC) plans to perform zero-gravity dynamic tests of a 12-meter truss structure. This presentation describes the program and presents all results obtained to date.
Swanson, Andy↗
Dynamics and Structure of Weakly-Strained Flames In Normal- and Micro-Gravity
Strained laminar flames have been systematically studied, as the understanding of their structure and dynamic behavior is of relevance to turbulent combustion. Most of these studies have been conducted in opposed-jet, stagnation-type flow configurations. Flame studies in stagnation flows also allow for the determination of fundamental flame properties such as laminar flame speeds and extinction states that can be also conveniently modeled in detail. Studies at high strain rates are important in quantifying and understanding the response of vigorously-burning flames under conditions in which the transport time scales become comparable to the chemical time scales. Studies of weakly-strained flames can be of particular interest for all stoichiometries. For example, the laminar flame speeds for any equivalence ratio, phi, can be accurately determined by using the counterflow technique only if measurements are obtained at very low strain rates. Furthermore, near-limit flames can be only stabilized by weak strain rates. Previous studies have shown that weakly-burning flames are particularly sensitive to chain mechanisms, thermal radiation, and unsteadiness. The stabilization and study of weakly-strained flames is complicated by the presence of buoyancy that can render the flames unstable to the point of extinction. Such instabilities are caused either by the induced natural convection or the fact that higher density fluid can find itself on top of a lower density fluid. Thus, the use of microgravity (mu-g) becomes essential in order to provide meaningful insight into this important combustion regime. In view of the foregoing considerations, the main objectives of the program are to: (1) Experimentally determine the laminar flame speed at near-zero strain rates; (2) Experimentally determine the extinction limits of near-limit flames; (3) Experimentally determine the response of near-limit flames to unsteadiness and heat loss; (4) Introduce Digital Particle Image Velocimetry (DPIV) in microgravity; (5) Conduct detailed numerical simulations of the experiments; and (6) Provide physical insight into the underlying physico-chemical mechanisms.
Zhang, Hai↗
Dynamics of structures - a modal approach
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structural dynamics↗
Solution structure and dynamics of the mitochondrial-targeted GTPase-activating protein (GAP) VopE b
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Smith, Kyle P.↗
Self-Consistent Theory for Structural Relaxation, Dynamic Bond Exchange Times, and the Glass Transition in Polymeric Vitrimers
Here, we formulate a statistical mechanical theory for how dynamic bond exchange influences the activated hopping-driven relaxation of Kuhn segments in dynamically cross-linked networks or vitrimers over a wide range of temperatures and cross-link densities. The key new methodological aspect is to address in a self-consistent manner the dynamic consequences of bond exchange on the Kuhn segmental alpha relaxation, and vice versa. The predicted temperature dependence of the segmental alpha time of vitrimers at high temperatures remains the same as that of permanent networks, but at lower temperatures, a significant acceleration of relaxation occurs due to bond exchanges. From a mechanistic perspective, the vitrimer local cage barrier is very weakly affected by bond exchange, while the collective elastic barrier contribution decreases significantly in the deeply supercooled regime. The vitrimer glass transition temperature is predicted to grow linearly with the square root of the cross-link density, as previously found for permanent networks. Material-specific chemical effects such as cross-linker size relative to that of the normal Kuhn segment or special attraction of a cross-linker with polymers are crudely considered based on model calculations. The theory is quantitatively applied to recent experiments on dry ethylene vitrimers. Good agreements are found including that the bond exchange time follows an Arrhenius law at high enough temperatures but upward non-Arrhenius deviations emerge in the deeply supercooled regime, and a collapsed master curve of the segment alpha time exists over a wide range of cross-link densities and temperatures. Possible extensions to treat dynamic heterogeneity effects and penetrant transport in vitrimers are briefly discussed.
chemical calculations↗
Direct Adaptive Aircraft Control Using Dynamic Cell Structure Neural Networks
A Dynamic Cell Structure (DCS) Neural Network was developed which learns topology representing networks (TRNS) of F-15 aircraft aerodynamic stability and control derivatives. The network is integrated into a direct adaptive tracking controller. The combination produces a robust adaptive architecture capable of handling multiple accident and off- nominal flight scenarios. This paper describes the DCS network and modifications to the parameter estimation procedure. The work represents one step towards an integrated real-time reconfiguration control architecture for rapid prototyping of new aircraft designs. Performance was evaluated using three off-line benchmarks and on-line nonlinear Virtual Reality simulation. Flight control was evaluated under scenarios including differential stabilator lock, soft sensor failure, control and stability derivative variations, and air turbulence.
Jorgensen, Charles C.↗
Voyager infrared observations of Uranus' atmosphere - Thermal structure and dynamics
The temperature structure of the Uranus atmosphere is investigated on the basis of 325/cm and 225/cm Voyager 2 IRIS observations of a layer between 60 and 200 mbar (including the tropopause). The data are presented in graphs and analyzed in detail. The latitudinal variations of the temperature near the tropopause and the inferred thermal winds are shown to be in good agreement with the findings reported for lower altitudes by Hanel et al. (1986), although greater in amplitude. A linear zonally symmetric circulation model with no solar and condensation heating, a frictional damping time 1-2 times the radiative damping time, a subrotating atmosphere at low latitudes, and zonal winds decaying with altitude is proposed to account for the observed structures.
Flasar, F. M.↗
Understanding Interfacial Block Copolymer Structure and Dynamics
Here, block copolymer (BCP) structure and dynamics were studied using small-angle neutron scattering (SANS), neutron spin echo (NSE) spectroscopy, and molecular dynamics (MD) simulations to obtain a fundamental understanding of the impact of an interfacial block on chain dynamics. A glassy block acted as the interface, and the dynamics of a rubbery block was studied. The rubbery block was protonated near the interface in one sample and near the chain end in another sample to observe the interfacial effect on the rubbery polymer. Analysis of the structure and dynamics revealed that the interfacial rubbery block was confined in layered morphologies and exhibited much slower dynamics than the chain-end rubbery block that was dispersed in the rubbery matrix. The interfacial rubbery block showed weaker dynamical relaxation than that at the chain end, and it also had critically important length scale dependence. Dynamical slowing was only observed at length scales significantly larger than the characteristic segmental length, and the disparity between interfacial and chain-end dynamics increased with increasing length.
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Electronic structure and dynamics analysis of the Cu-Ag binary alloy by a tight-binding parametrization
Not provided.
Materials Science↗
In Situ/Operando Probing of Dynamic Phase Structures of Alumina‐Supported Ultrasmall Copper‐Gold Alloy Nanoparticles Under Reaction Conditions
Abstract The ability to control phase structures and surface sites of ultrasmall alloy nanoparticles under reaction conditions is essential for preparing catalysts by design. This is, however, challenging due to limited understanding of the atomic‐scale phases and their correlation with the ensemble‐averaged structures and activities of catalysts during catalytic reactions. We reveal here a dynamic structural stability of alumina‐supported ultrasmall and equiatomic copper‐gold alloy nanoparticles under reaction conditions as a model system in the in situ/operando study. In situ atomic‐scale morphological tracking under oxygen reveals temperature‐dependent dynamic crystalline‐amorphous dual‐phase structures, showing dynamic stability over an elevated temperature range. This atomic‐scale dynamic phase stability coincides with a “conversion plateau” observed for carbon monoxide oxidation on the catalyst. It is substantiated by the stable lattice ordering/disordering structures and surface sites with oscillatory characteristics shown by operando ensemble‐average structural tracking of the catalyst during the oxidation reaction. The understanding of the atomic‐scale dynamic phase structures in correlation with the ensemble‐average dynamic ordering/disordering phase structures and surface sites provides fresh insights into the unique synergy of the supported alloy nanoparticles. This understanding has implications for the design and structural tuning of active and stable ultrasmall alloy catalysts under elevated temperatures.
Chemistry↗
Insights into the structure and dynamics of K + ions at the muscovite–water interface from machine learning potential simulations
The surfaces of many minerals are covered by naturally occurring cations that become partially hydrated and can be replaced by hydronium or other cations when the surface is exposed to water or an aqueous solution. These ion exchange processes are relevant to various chemical and transport phenomena, yet elucidating their microscopic details is challenging for both experiments and simulations. Here, in this work, we make a first step in this direction by investigating the behavior of the native K + ions at the interface between neat water and the muscovite mica (001) surface with ab-initio -based machine learning molecular dynamics and enhanced sampling simulations. Our results show that the desorption of the surface K + ions in pure ion-free water has a significant free energy barrier irrespective of their local surface arrangement. In contrast, facile K + diffusion between mica’s ditrigonal cavities characterized by different Al/Si orderings is observed. This behavior suggests that the K + ions may favor a dynamic disordered surface arrangement rather than complete desorption when exposed to deionized water.
Ab-initio molecular dynamics↗
The carboxylation status of osteocalcin has important consequences for its structure and dynamics
The carboxylation status of Osteocalcin (Ocn) not only influences formation and structure in bones but also has important endocrine functions affecting energy metabolism and expenditure. In this study, the role of γ-carboxylation of the glutamate residues in the structure-dynamics-function relationship in Ocn is investigated. Three forms of Ocn, differentially carboxylated at the Glu-17, 21 and 24 residues, along with a mutated form of Ocn carrying Glu/Ala mutations, are modeled and simulated using molecular dynamics (MD) simulation in the presence of calcium ions. Characterization of the global conformational dynamics of Ocn, described in terms of the orientational variations within its 3-helical domain, highlights large structural variations in the non-carboxylated osteocalcin (nOcn). The bi-carboxylated Ocn (bOcn) and tri-carboxylated (tOcn) species, in contrast, display relatively rigid tertiary structures, with the dynamics of most regions strongly correlated. Radial distribution functions calculated for both bOcn and tOcn show long-range ordering of the calcium ion distribution around the carboxylated glutamate (γGlu) residues, likely playing an important role in promoting stability of these Ocns. Additionally, the same calcium ions are observed to coordinate with neighboring γGlu, better shielding their negative charges and in turn stabilizing these systems more than do the singly coordinating calcium ions observed in the case of nOcn. bOcn is also found to exhibit a more helical C-terminal structure, that has been shown to activate its cellular receptor GPRC6A, highlighting the allosteric role of Ocn carboxylation in modulating the stability and binding potential of the active C-terminal. Furthermore, the carboxylation status of Ocn as well and its calcium coordination appear to have a direct influence on Ocn structure and dynamics, possibly leading to the known differences in Ocn biological function.
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Dynamics and control of large space structures
An attempt is made to gather data useful to investigators in the fields of large space structure dynamics and control modeling, design and testing. Attention is given to structural dynamics and its relationship to such allied engineering fields as flutter analysis, as well as to problems in the prediction of atmospheric density at orbital altitude. The first challenge posed by large space structure control is the design of control systems with natural frequencies above several major structural frequencies. The establishment of a sufficiently accurate structural model, plant excitation, and shape maintenance, are noted to be additional problems.
Nurre, G. S.↗
Space Station Freedom solar dynamic modules structural modelling and analysis
In support of the Space Station Freedom (SSF) Solar Dynamic Power Module effort, structural design studies were performed to investigate issues related to the design of the power module, its pointing capabilities, and the integration of the module into the SSF infrastructure. Of particular concern from a structural viewpoint are the dynamics of the power module, the impact of the power module on the Space Station dynamics and controls, and the required control effort for obtaining the specified Solar Dynamic Power Module pointing accuracy. Structural analyses were performed to determine the structural dynamics attributes of both the existing and the proposed structural dynamics module designs. The objectives of these analyses were to generate validated Solar Dynamic Power Module NASTRAN finite element models, combine Space Station and power module models into integrated system models, perform finite element modal analyses to assess the effect of the relocations of the power module center of mass, and provide modal data to controls designers for control systems design.
Lawrence, Charles↗
From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.
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Universal progression of structure and dynamics in colloidal nanocrystal gels during salt-accelerated aging
Controlling the structure and function of colloidal gels requires a detailed understanding of how the various components govern network formation and aging. In particular, molecular additives like salts are widely used to tune interparticle interactions, yet their influence on gelation pathways in complex systems such as colloidal nanocrystal gels remains inadequately understood. Here, we investigate how noncoordinating salts modulate the evolution of gels formed using chemically linked tin-doped indium oxide nanocrystals. Through combined structural, dynamic, and kinetic analyses, we demonstrate that increasing salt concentration accelerates gelation. When rescaled by salt-dependent characteristic times, the evolution collapses onto universal trajectories, revealing a time-salt superposition principle. The universality extends across length scales, suggesting a consistent salt-dependent mechanism that controls both local structuring and macroscopic network formation. This observed salt modulation of structure and dynamics provides a predictive basis for controlling the kinetics of nonequilibrium nanocrystal gel assembly, enhancing the rational design of functional nanomaterials with tunable properties.
36 MATERIALS SCIENCE↗