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Results for “Structural Impact 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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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Molecular Dynamics Simulations of Water Structure and Diffusion in a 1 nm Diameter Silica Nanopore as a Function of Surface Charge and Alkali Metal Counterion Identity

Water confined in nanopores-particularly in pores narrower than 2 nm-displays distinct physicochemical properties that remain incompletely examined despite their importance in nanofluidics, molecular biology, geology, and materials sciences. In this study, we use molecular dynamics simulations to investigate the coordination structure and mobility of water and alkali metals (Li, Na, K, Cs) inside a 1 nm diameter cylindrical silica nanopore as a function of surface charge density, a model system particularly relevant to the alteration kinetics of silicate glasses and minerals in geologic formations. We find that the presence of a negative surface charge and adsorbed counterions within the pore strongly impacts water structure and dynamics. In particular, it significantly orients water O-H bonds toward the surface and slows water diffusion by almost 1 order of magnitude. Ion crowding in the charged nanopore enhances the tendency of counterions to coordinate closely with the silica surface, which moderates the impact of ions on water dynamics. Co-ions are strongly excluded from the nanopore at all surface charges, suggesting that the 1 nm diameter cylindrical silica nanopores likely exhibit nearly ideal semipermeable membrane transport properties.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Structural connectivity in schizophrenia and its impact on the dynamics of spontaneous functional networks

The neuropathology of schizophrenia remains unclear. Some insight has come from modern neuroimaging techniques, which offer an unparalleled opportunity to explore in vivo the structure and function of the brain. Using functional magnetic resonance imaging, it has been found that the large-scale resting-state functional connectivity (rsFC) in schizophrenia — measured as the temporal correlations of the blood-oxygen-level-dependent (BOLD) signal — exhibit altered network topology, with lower small-world index. The origin of these rsFC alterations and link with the underlying structural connectivity remain unclear. In this work, we used a computational model of spontaneous large-scale brain activity to explore the role of the structural connectivity in the large-scale dynamics of the brain in health and schizophrenia. The structural connectomes from 15 adolescent patients with early-onset schizophrenia and 15 age- and gender-matched controls were built from diffusion tensor imaging data to detect the white matter tracts between 90 brain areas. Brain areas, simulated using a reduced dynamic mean-field model, receive excitatory input from other areas in proportion to the number of fibre tracts between them. The simulated mean field activity was transformed into BOLD signal, and the properties of the simulated functional networks were analyzed. Our results suggest that the functional alterations observed in schizophrenia are not directly linked to alterations in the structural topology. Instead, subtly randomized and less small-world functional networks appear when the brain operates with lower global coupling, which shifts the dynamics from the optimal healthy regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

"Structure and dynamics in complex chemical systems: Gaining new insights through recent advances in time-resolved spectroscopies.” ACS Division of Physical Chemistry Symposium presented at the Fall National ACS Meeting in Boston, MA, August 2015

8-Session Symposium on STRUCTURE AND DYNAMICS IN COMPLEX CHEMICAL SYSTEMS: GAINING NEW INSIGHTS THROUGH RECENT ADVANCES IN TIME-RESOLVED SPECTROSCOPIES. The intricacy of most chemical, biochemical, and material processes and their applications are underscored by the complex nature of the environments in which they occur. Substantial challenges for building a global understanding of a heterogeneous system include (1) identifying unique signatures associated with specific structural motifs within the heterogeneous distribution, and (2) resolving the significance of each of multiple time scales involved in both small- and large-scale nuclear reorganization. This symposium focuses on the progress in our understanding of dynamics in complex systems driven by recent innovations in time-resolved spectroscopies and theoretical developments. Such advancement is critical for driving discovery at the molecular level facilitating new applications. Broad areas of interest include: Structural relaxation and the impact of structure on dynamics in liquids, interfaces, biochemical systems, materials, and other heterogeneous environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Impact of Hydrogen Bonding on the Dynamics and Structure of Protic Ionic Liquid/Water Binary Mixtures

In this work, the orientational dynamics and microscopic liquid structure of a protic ionic liquid, 1- ethylimidazolium bis(trifluoromethylsulfonyl)imide (EhimNTf 2 ), and its aprotic analogue, 1- ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EmimNTf 2 ), were studied at various water concentrations using optical heterodyne-detected optical Kerr Effect (OHD-OKE) spectroscopy, linear infrared spectroscopy, and atomistic simulations. The OHD-OKE experiments essentially measure the orientational relaxation of the Ehim + and Emim + cations. The experiments and simulations show a significant dynamical and structural change in EhimNTf 2 between the 2:1 ion pair:water and the 1:1 ion pair:water concentrations. The OHDOKE data show that EmimNTf 2 /water mixtures exhibit hydrodynamic behavior at all water concentrations up to saturation. In contrast, EhimNTf 2 /water mixtures deviate from hydrodynamic dynamic behavior at water concentrations above 2:1. At the 1:1 concentration, the orientational randomization of the Ehim + cation is slower than that predicted using viscosity data. Atomistic simulation results reveal the microscopic ionic structures of dry liquids and the preferential hydrogen bonding of water to the H atom of the N-H of Ehim + over other sites on the Ehim + and Emim + cations. Atomistic simulation results demonstrate that in EhimNTf 2 RTIL/water mixtures there is a substantial jump in the formation of water-water hydrogen bonds in addition to N-H-water hydrogen bonds upon increasing the water concentration from 2:1 to 1:1. Water-water hydrogen bonding strengthens the spatial coordination of the H atom of the N-H moiety of Ehim + to neighboring water molecules through preferential hydrogen bonding. The jump in the concentration of water-water hydrogen bonds occurs at the Ehim + /water concentration at which the orientational relaxation deviates from hydrodynamic behavior. This structural observation is confirmed with FT-IR spectra that show asymmetry in the peak for the O-D stretch that is indicative of water clusters. The formation of water clusters and the strengthening of the N-H … OH 2 hydrogen bonds slow the orientational relaxation of Ehim + cations as observed by the OHD-OKE experiments.

14 SOLAR ENERGY↗
DOE OSTI2025

Multi-objective automatic discovery of optimized metamaterials for varying velocity impact protection

Mechanical metamaterials have demonstrated exceptional impact performance while remaining lightweight. Impact resistance has traditionally been investigated using quasi-static simulations, often with the assumption that performance will translate to high-velocity impact scenarios. However, critical crash protection parameters—such as peak stress and absorbed energy—are highly sensitive to impact velocity, leading to inconsistent performance under dynamic loading. To address this, we introduce a strain-rate-aware, active deep learning framework that enables multi-objective optimization of impact protection metrics across a wide range of impact velocities. Our framework captures the strain-rate sensitivity of architected lattices by learning to control spatial gradation in cellular metamaterials, resulting in over 200 % enhancement in impact protection relative to state-of-the-art designs such as Voronoi and re-entrant lattices. We demonstrate its practical utility by designing next-generation lattice structures for automotive bumper systems that satisfy multiple, velocity-specific safety criteria—capabilities beyond those of conventional designs. More than just a predictive tool, this framework marks the first step towards enabling adaptable impact-resistant structures across dynamic regimes.

Deep learning↗
DOE OSTI2014

On the impact of radiation pressure on the dynamics and inner structure of dusty wind-driven shells

Massive young stellar clusters are strong sources of radiation and mechanical energy. Their powerful winds and radiation pressure sweep up interstellar gas into thin expanding shells that trap the ionizing radiation produced by the central clusters affecting the dynamics and the distribution of their ionized gas. Here we continue our comparison of the star cluster winds and radiation pressure effects on the dynamics of shells around young massive clusters. We calculate the impact that radiation pressure has on the distribution of matter and thermal pressure within such shells, as well as on the density-weighted ionization parameter U{sub w} , and put our results on the diagnostic diagram, which allows one to discriminate between the wind-dominated and radiation-dominated regimes. We found that model-predicted values of the ionization parameter agree well with typical values found in local starburst galaxies. Radiation pressure may affect the inner structure and the dynamics of wind-driven shells, but only during the earliest stages of evolution (before ∼3 Myr) or if a major fraction of the star cluster mechanical luminosity is dissipated or radiated away within the star cluster volume and thus the star cluster mechanical energy output is significantly smaller than star cluster synthetic models predict. However, even in these cases radiation dominates over the wind dynamical pressure only if the exciting cluster is embedded into a high-density ambient medium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Protein and RNA dynamical fingerprinting

Protein structural vibrations impact biology by steering the structure to functional intermediate states; enhancing tunneling events; and optimizing energy transfer. Strong water absorption and a broad continuous vibrational density of states have prevented optical identification of these vibrations. Recently spectroscopic signatures that change with functional state were measured using anisotropic terahertz microscopy. The technique however has complex sample positioning requirements and long measurement times, limiting access for the biomolecular community. Here we demonstrate that a simplified system increases spectroscopic structure to dynamically fingerprint biomacromolecules with a factor of 6 reduction in data acquisition time. Using this technique, polarization varying anisotropy terahertz microscopy, we show sensitivity to inhibitor binding and unique vibrational spectra for several proteins and an RNA G-quadruplex. The technique’s sensitivity to anisotropic absorbance and birefringence provides rapid assessment of macromolecular dynamics that impact biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Instantaneous Frequency and Damping from Transient Ring-Down Data

Broadband impact excitation in structural dynamics is a common technique used to detect and characterize nonlinearities in mechanical systems since it excites many frequencies of a structure at once and can be applied with a variety of boundary conditions. Non-stationary time signals from transient ring-down measurements require time-frequency analysis tools to observe variations in frequency and energy dissipation as the response evolves. This work uses the short-time Fourier transform to estimate the instantaneous frequency and damping ratio from either measured or simulated transient ring-down data. By combining the discrete Fourier transform with an expanding or contracting window function that moves along the time axis, the resulting spectrum is used to estimate the instantaneous frequencies, damping and complex Fourier coefficients. This method is demonstrated on a multi-degree-of-freedom beam with a cubic spring attachment, and investigates the amplitudefrequency dependence in connection to the undamped nonlinear normal modes. A second example shows the results from experiment ring-down response on a beam with a lap joint, and reveals how the system behaves as energy dissipates.

42 ENGINEERING↗
DOE OSTI2014

How substrate specificity is imposed on a histone demethylase—lessons from KDM2A

Histone lysine methylation and demethylation regulate histone methylation dynamics, which impacts chromatin structure and function. To read and erase the methylated histone residues, lysine demethylases must specifically recognize the histone sequences and methylated sites and discriminate the degree of these methylations. In this issue of Genes & Development, Cheng and colleagues (pp. 1758–1771) determine a crystal structure of histone lysine demethylase KDM2A that specifically targets lower degrees of H3K36 methylation. The results reveal the structural basis for H3K36 substrate specificity and suggest mechanisms of Lys36 demethylation. This KDM2A– H3K36 complex structure, coupled with functional studies, provides needed insight into the process and regulation of histone demethylation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Exacerbated drought impacts on global ecosystems due to structural overshoot

Vegetation dynamics are affected not only by the concurrent climate but also by memory-induced lagged responses. For example, favourable climate in the past could stimulate vegetation growth to surpass the ecosystem carrying capacity, leaving an ecosystem vulnerable to climate stresses. This phenomenon, known as structural overshoot, could potentially contribute to worldwide drought stress and forest mortality but the magnitude of the impact is poorly known due to the dynamic nature of overshoot and complex influencing timescales. Here, we use a dynamic statistical learning approach to identify and characterize ecosystem structural overshoot globally and quantify the associated drought impacts. We find that structural overshoot contributed to around 11% of drought events during 1981-2015 and is often associated with compound extreme drought and heat, causing faster vegetation declines and greater drought impacts compared to non-overshoot related droughts. The fraction of droughts related to overshoot is strongly related to mean annual temperature, with biodiversity, aridity and land cover as secondary factors. These results highlight the large role vegetation dynamics play in drought development and suggest that soil water depletion due to warming-induced future increases in vegetation could cause more frequent and stronger overshoot droughts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Morphological Heterogeneity Impact of Film Solid-State Cathode on Utilization and Fracture Dynamics

Structural heterogeneity in solid-state batteries can impact material utilization and fracture mechanisms. Crystallographically oriented lithium cobalt oxide film cathodes serve as a model electrode system for exploring how void distribution contributes to stress relief and build up during cycling. Real- and reciprocal-space operando and ex situ synchrotron based experiments are utilized to understand structural changes across multiple length scales contribute to stress generation and fracture. Nanotomography uncovers a depth-dependent porosity variation in the pristine electrode and highlights preferential fracture in regions of lower porosity during delithiation. Energy-dispersive X-ray diffraction and 3D X-ray absorption near-edge spectroscopy (XANES) reveal the underutilization of cathode material in these regions. 3D XANES also confirms preferential delithiation near the sub-grain boundaries. Chemo-mechanical modeling coupled with site-specific mechanical characterization demonstrate how stress accumulation in dense regions of the electrode leads to fracture and underutilization of active material. In conclusion, our findings reveal the importance of materials design to alleviate stress in small-volume changing cathodes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Comparative Study of Compressive Effects on the Morphology and Performance of Carbon Paper and Cloth Electrodes in Redox Flow Batteries

Compressing porous carbon electrodes is a common approach to improve flow battery performance, but the resulting impact on electrode structure, fluid dynamics, and cell performance is not well understood. Herein, microtomographic imaging, load cell testing, and flow cell diagnostics are employed to characterize how compression‐induced changes impact pressure drop, polarization, and mass‐transfer scaling. Five different compressions are tested, spanning ranges typically used in literature, for AvCarb 1071 cloth (0%, 9%, 20%, 25%, 32%) and Freudenberg H23 paper (0%, 8%, 12%, 17%, 22%). It is found that the two electrode structures have distinct responses to compression, resulting in differing optimal conditions identified for each material; specifically, the Freudenberg H23 exhibits lower combined ohmic, charge‐transfer, and mass‐transport values at 8% compression, resulting in improved electrochemical performance across all compressive values, as compared to the optimal AvCarb 1071 compression (20%). Overall, Freudenberg H23 exhibits a greater sensitivity to compression with peak electrochemical activity correlating with increased permeability, whereas AvCarb 1071 is insensitive to compressive loads but produces lower electrochemical performance. Herein, the trade‐offs of mechanical robustness on fluid‐dynamic and electrochemical performance between the two electrodes are demonstrated by the aforementioned findings, suggesting each could be used for specific operating environments.

25 ENERGY STORAGE↗
DOE OSTI2024

Multi-omics analysis reveals the dynamic interplay between Vero host chromatin structure and function during vaccinia virus infection

The genome folds into complex configurations and structures thought to profoundly impact its function. The intricacies of this dynamic structure-function relationship are not well understood particularly in the context of viral infection. To unravel this interplay, here we provide a comprehensive investigation of simultaneous host chromatin structural (via Hi-C and ATAC-seq) and functional changes (via RNA-seq) in response to vaccinia virus infection. Over time, infection significantly impacts global and local chromatin structure by increasing long-range intra-chromosomal interactions and B compartmentalization and by decreasing chromatin accessibility and inter-chromosomal interactions. Local accessibility changes are independent of broad-scale chromatin compartment exchange (~12% of the genome), underscoring potential independent mechanisms for global and local chromatin reorganization. While infection structurally condenses the host genome, there is nearly equal bidirectional differential gene expression. Despite global weakening of intra-TAD interactions, functional changes including downregulated immunity genes are associated with alterations in local accessibility and loop domain restructuring. Therefore, chromatin accessibility and local structure profiling provide impactful predictions for host responses and may improve development of efficacious anti-viral counter measures including the optimization of vaccine design.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Impact of hydration and temperature history on the structure and dynamics of lignin

The full utilization of plant biomass for the production of energy and novel materials often involves high temperature treatment. Examples include melt spinning of lignin for manufacturing low-cost carbon fiber and the relocalization of lignin to increase the accessibility of cellulose for production of biofuels. These temperature-induced effects arise from poorly understood changes in lignin flexibility. Here, we combine molecular dynamics simulations with neutron scattering and dielectric spectroscopy experiments to probe the dependence of lignin dynamics on hydration and thermal history. We find a dynamical and structural hysteresis: at a given temperature, the lignin molecules are more expanded and their dynamics faster when the lignin is cooled than when heated. The structural hysteresis is more pronounced for dry lignin. The difference in dynamics, however, follows a different trend, it is found to be more significant at high temperatures and high hydration levels. The simulations also reveal syringyl units to be more dynamic than guiacyl. The results provide an atomic-detailed description of lignin dynamics, important for understanding lignin role in plant cell wall mechanics and for rationally improving lignin processing. The lignin glass transition, at which the polymer softens, is lower when lignin is cooled than when heated, therefore extending the cooling phase of processing and shortening the heating phase may offer ways to lower processing costs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Visualization of the HIV-1 Env glycan shield across scales

The dense array of N-linked glycans on the HIV-1 envelope glycoprotein (Env), known as the “glycan shield,” is a key determinant of immunogenicity, yet intrinsic heterogeneity confounds typical structure–function analysis. Here, we present an integrated approach of single-particle electron cryomicroscopy (cryo-EM), computational modeling, and site-specific mass spectrometry (MS) to probe glycan shield structure and behavior at multiple levels. We found that dynamics lead to an extensive network of interglycan interactions that drive the formation of higher-order structure within the glycan shield. This structure defines diffuse boundaries between buried and exposed protein surface and creates a mapping of potentially immunogenic sites on Env. Analysis of Env expressed in different cell lines revealed how cryo-EM can detect subtle changes in glycan occupancy, composition, and dynamics that impact glycan shield structure and epitope accessibility. Importantly, this identified unforeseen changes in the glycan shield of Env obtained from expression in the same cell line used for vaccine production. Finally, by capturing the enzymatic deglycosylation of Env in a time-resolved manner, we found that highly connected glycan clusters are resistant to digestion and help stabilize the prefusion trimer, suggesting the glycan shield may function beyond immune evasion.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Impact of acidic pH on plant cell wall polysaccharide structure and dynamics: insights into the mechanism of acid growth in plants from solid-state NMR

Acidification of plant primary cell walls causes cell wall expansion and plant growth. To understand how acidic pH affects the molecular structure and dynamics of wall polysaccharides, we have now characterized and compared Arabidopsis thaliana primary cell walls in neutral (pH 6.8) and acidic (pH 4.0) conditions using solid-state NMR spectroscopy. Quantitative 13C solid-state NMR spectra indicate that the pH 4.0 cell wall has neutral galacturonic acid residues in homogalacturonan (HG) and rhamnogalacturonan (RG). 13C INEPT spectra, which selectively detect highly dynamic polymers, indicate that some of the HG and RG chains in the interfibrillar region have become more dynamic in the acidic wall compared to the neutral cell wall, whereas other chains have become more rigid. Consistent with this increased dynamic heterogeneity, C–H dipolar couplings and 2D 13C–13C correlation spectra indicate that some of the HG backbones are partially aggregated in the acidic cell wall. Moreover, 2D correlation spectra measured with long mixing times indicate that the acidic cell wall has weaker cellulose–pectin interactions, and water-polysaccharide 1H spin diffusion data show that cellulose microfibrils are better hydrated at low pH. Taken together, these results indicate a cascade of chemical and conformational changes of wall polysaccharides due to cell wall acidification. These changes start with neutralization of the pectic polysaccharides, which disrupts calcium crosslinking of HG, causes partial aggregation of the interfibrillar HG, weakens cellulose–pectin interactions, and increases the hydration of both cellulose microfibrils and matrix polysaccharides. These molecular-level structural and dynamical changes are expected to facilitate polysaccharide slippage, which underlies cell wall loosening and expansion, and may occur both independent of and as a consequence of protein-mediated wall loosening.

biofuels (including algae and biomass), bio-inspir↗