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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Unconventional colloidal aggregation in chiral bacterial baths

Abstract When in equilibrium, thermal forces agitate molecules, which then diffuse, collide and bind to form materials. However, the space of accessible structures in which micron-scale particles can be organized by thermal forces is limited, owing to the slow dynamics and metastable states. Active agents in a passive fluid generate forces and flows, forming a bath with active fluctuations. Two unanswered questions are whether those active agents can drive the assembly of passive components into unconventional states and which material properties they will exhibit. Here we show that passive, sticky beads immersed in a bath of swimmingEscherichia colibacteria aggregate into unconventional clusters and gels that are controlled by the activity of the bath. We observe a slow but persistent rotation of the aggregates that originates in the chirality of theE. coliflagella and directs aggregation into structures that are not accessible thermally. We elucidate the aggregation mechanism with a numerical model of spinning, sticky beads and reproduce quantitatively the experimental results. We show that internal activity controls the phase diagram and the structure of the aggregates. Overall, our results highlight the promising role of active baths in designing the structural and mechanical properties of materials with unconventional phases.

Physics↗
NASA NTRS1999

On Multi-Dimensional Unstructured Mesh Adaption

Anisotropic unstructured mesh adaption is developed for a truly multi-dimensional upwind fluctuation splitting scheme, as applied to scalar advection-diffusion. The adaption is performed locally using edge swapping, point insertion/deletion, and nodal displacements. Comparisons are made versus the current state of the art for aggressive anisotropic unstructured adaption, which is based on a posteriori error estimates. Demonstration of both schemes to model problems, with features representative of compressible gas dynamics, show the present method to be superior to the a posteriori adaption for linear advection. The performance of the two methods is more similar when applied to nonlinear advection, with a difference in the treatment of shocks. The a posteriori adaption can excessively cluster points to a shock, while the present multi-dimensional scheme tends to merely align with a shock, using fewer nodes. As a consequence of this alignment tendency, an implementation of eigenvalue limiting for the suppression of expansion shocks is developed for the multi-dimensional distribution scheme. The differences in the treatment of shocks by the adaption schemes, along with the inherently low levels of artificial dissipation in the fluctuation splitting solver, suggest the present method is a strong candidate for applications to compressible gas dynamics.

Wood, William A.↗
DOE OSTI2024

The role of irradiation-enhanced interstitial diffusion in over-pressurizing fission gas bubbles in UO 2

Fission gas bubbles in UO 2 nuclear fuel have been observed to exhibit pressures in excess of the equilibrium bubble pressure; however, the cause of bubble over-pressurization has not yet been demonstrated. The mechanical interaction between a bubble and the surrounding matrix or grain boundary depends on the internal pressure of the bubble and local stress state, such that over-pressurized bubbles are thought to be responsible for fragmentation and pulverization, when exposed to a temperature ramp. Here, in this work, we investigate the role of U interstitials, produced through irradiation, in over-pressurizing bubbles by using a combined molecular dynamics (MD) and cluster dynamics approach. Firstly, the energies for the capture of interstitials and vacancies by bubbles have been determined from MD as a function of the ratio of gas atoms to vacancies that make up the bubble. Secondly, these reaction energies have been implemented in the cluster dynamics code Centipede to predict bubble over-pressurization as a function of temperature for typical fission rates. It was found that there is a transition from low pressure bubbles (at high temperatures) to high pressure bubbles (at lower temperatures). The cause of this behavior was shown to be the creation of irradiation-induced interstitials that are highly mobile relative to vacancies at low temperature; whereas, vacancies are sufficiently mobile at high temperatures to limit bubble pressures. This result supports the hypothesis that over-pressurized bubbles form during steady-state operation and that this behavior is highly sensitive to the local pellet temperature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Electrolytic gold plating, stripping, and ion transport dynamics through a solid-state iodide perovskite

The pronounced electrochemical reactivity between halide perovskites and metal electrodes can introduce mobile extrinsic metal ions which can cause device instability or enable novel functionalities. Here we systematically investigate the kinetics of gold cation (Au + ) migration in indium tin oxide (ITO)/methylammonium lead triiodide (MAPbI 3 )/Au model devices under long-term potentiostatic biasing. Scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) analyses reveal that Au + ions, electrochemically generated at the Au anode, traverse the perovskite layer with diffusion coefficients on the order of 10 −11 to 10 −10 cm 2 s −1 and are subsequently reduced at the cathode as Au 0 clusters, resembling metal plating behavior in electrolytic cells and solid-state batteries during charging. Furthermore, reversing the applied bias strips the plated Au 0 , revealing reversibility suitable for bipolar resistive switching devices and providing direct evidence of the electrochemical and ionic nature of Au transport within the perovskite matrix. Quantitatively determining diffusion coefficients and ion concentrations provides foundational inputs for future drift-diffusion modelling opportunities and allows us to relate our findings to implications on long term operation of devices like photovoltaic modules. These results clearly demonstrate the solid-state electrochemical nature of perovskite devices, highlight methods to be more quantitative about ion transport properties, provide and emphasize the importance of disentangling electro-, photo-, photoelectrochemical processes for understanding device performance and unlocking new functionalities.

14 SOLAR ENERGY↗
DOE OSTI2020

Investigating bubble pressures in irradiated UO 2 for understanding fragmentation of high burnup structure

This report summarized work carried out to investigate mechanisms relevant to fragmentation of high burnup UO 2 fuel. High pressure bubbles that form in high burnup structure are thought to be responsible for fragmentation and pulverization, when exposed to a temperature ramp during a transient. The over-pressurization of the bubbles during normal operation is a pre-requisite for this mechanism to occur. Therefore, in this work we investigate the role of interstitials, produced through irradiation, in over-pressurizing the bubbles by using a combined molecular dynamics (MD) and cluster dynamics approach. Firstly, the energies for the annihilation of interstitials and vacancies at bubbles have been determined from MD as a function of bubble pressure. Secondly, these reaction energies have been implemented in the cluster dynamics code Centipede to determine the steady-state defect concentrations and bubble pressure under irradiation. It was found that there is a transition from low pressure bubbles, at high temperature, to high pressure bubbles, at low temperatures. This indicates the formation of over-pressurized bubbles in the low temperature periphery of the pellet, where high burnup structure forms. This result supports the hypothesis that over-pressurized bubbles form during steady-state operation and can then contribute to fragmentation during a transient. Future work will examine the influence of bubble pressure on Xe diffusion and study the impact of other sinks (e.g. grain boundaries and dislocations) that are relevant to high burnup structure. Ultimately, the goal is to provide predictions of the bubble pressure as a function of burnup that can be used to derive a more mechanistic fragmentation threshold for use in BISON.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Role of Solvent Rearrangement on Mg2+ Solvation Structures in Dimethoxyethane Solutions Using Multimodal NMR Analysis

One of the main impediments faced for predicting important emergent properties of a multivalent electrolyte (such as conductivity and electrochemical stability) is the lack of quantitative analysis of ion-ion and ion-solvent interactions, which manifest in solvation structures and dynamics. In particular, the role of ion-solvent interactions is still unclear in cases where the strong electric field from multivalent cations can influence structural evolution of lower permittivity organic solvent molecules on solvation structure. These influences are commonly refered to as electrostriction pheonmena. Using quantitative 1H, 19F, 17O, and 25Mg NMR together with 19F nuclear spin relaxation and diffusion measurments, we find an unusual correlation between ion concentration and solvation structure of Mg(TFSI)2 salt in dimethoxyethane (DME) solution. The domiant solvation structure evolves from contact ion pairs (i.e. [Mg(TFSI)(DME)1-2]+) to fully solvated clusters (i.e. [Mg(DME)3]2+) as salt concentration increases or as temperature decreases. This transition is coupled to a phase separation, which we study here between 0.06 M and 0.36 M. Subsequent analysis is based on an explanation of the electrostriction phenomena and the competion between solvent molecules and TFSI anions for cation coordination.

Chen, Ying↗
NASA NTRS2000

Retinex Preprocessing for Improved Multi-Spectral Image Classification

The goal of multi-image classification is to identify and label "similar regions" within a scene. The ability to correctly classify a remotely sensed multi-image of a scene is affected by the ability of the classification process to adequately compensate for the effects of atmospheric variations and sensor anomalies. Better classification may be obtained if the multi-image is preprocessed before classification, so as to reduce the adverse effects of image formation. In this paper, we discuss the overall impact on multi-spectral image classification when the retinex image enhancement algorithm is used to preprocess multi-spectral images. The retinex is a multi-purpose image enhancement algorithm that performs dynamic range compression, reduces the dependence on lighting conditions, and generally enhances apparent spatial resolution. The retinex has been successfully applied to the enhancement of many different types of grayscale and color images. We show in this paper that retinex preprocessing improves the spatial structure of multi-spectral images and thus provides better within-class variations than would otherwise be obtained without the preprocessing. For a series of multi-spectral images obtained with diffuse and direct lighting, we show that without retinex preprocessing the class spectral signatures vary substantially with the lighting conditions. Whereas multi-dimensional clustering without preprocessing produced one-class homogeneous regions, the classification on the preprocessed images produced multi-class non-homogeneous regions. This lack of homogeneity is explained by the interaction between different agronomic treatments applied to the regions: the preprocessed images are closer to ground truth. The principle advantage that the retinex offers is that for different lighting conditions classifications derived from the retinex preprocessed images look remarkably "similar", and thus more consistent, whereas classifications derived from the original images, without preprocessing, are much less similar.

Thompson, B.↗
DOE OSTI2021

Molecular dynamics studies of lattice defect effects on tritium diffusion in zirconium

Tritium diffusion in α-Zr containing point defects such as vacancies or self-interstitial atoms (SIAs) is simulated using molecular dynamics. Point defects rapidly aggregate to form extended defects, such as 3D nanoclusters and Frank loops. The geometry of extended defects is affected by the presence of tritium. At low temperature and in the absence of tritium, vacancies aggregate to form stacking fault pyramids. Addition of tritium at these temperatures promotes aggregation of vacancies to form 3D nanoclusters, within which the tritium concentration can be sufficiently high to suggest that these defects may serve as nucleation sites for hydride precipitation. Trapping of tritium in vacancy nanocluster reduces the calculated bulk diffusivity by an amount proportional to the vacancy concentration. At high temperature, vacancy clusters change shape to form planar basal dislocation loops, which bind tritium less strongly, leading to a sharp reduction in the fraction of trapped tritium and a corresponding increase in tritium diffusivity at high temperature. In contrast, SIAs increase tritium diffusion through α-Zr. Analysis of atomic trajectories shows that tritium does not interact directly with SIAs. In conclusion, diffusion enhancement is instead related to expansion of the lattice.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Templates for Risk Informed Assurance with Curvature Embeddings (TRACE)

We investigate recovery of geometric structure from networks embedded in manifolds with spatially varying curvature, extending the constant-curvature framework of Lubold et al. (2023). Our work supports cascade risk assessment in critical infrastructure through the Templates for Risk-informed Assurance with Curvature Embeddings (TRACE) framework. Simulations on a bi-modal Gaussian surface show that constant-curvature methods yield weighted averages shaped by clique patterns, while hierarchical clustering identifies distinct regimes. Localized estimation, however, reveals boundary contamination in transitional regions. To address heterogeneity, we develop distance metrics for graphs with edge and node features, proving their metric validity, and validate them via deterministic graph generation from canonical tilings. We further propose a diffusion-based anomaly detection approach that treats networks as glued manifolds, using curvature discontinuities to detect structural anomalies. Employing the carré-du-champ operator and scalar curvature, we achieve robust anomaly discrimination, demonstrated on the Singapore Water Treatment (SWaT) dataset with joint network-traffic and sensor features. Integration with TRACE reveals how curvature shapes cascade dynamics: positive curvature impedes, while negative curvature accelerates propagation. This geometric perspective provides interpretable risk metrics and visualization tools for critical infrastructure managers. While full validation remains ongoing, our contributions establish a rigorous foundation for geometric analysis of network resilience and cascade vulnerability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Effect of stoichiometry and hydration level on water domain size and transport in poly(aryl piperidinium) alkaline anion-exchange membranes

Alkaline water electrolysis holds promise in decarbonizing the global economy by enabling renewable hydrogen production with non-precious group metal catalysts. Anion exchange membranes are an important component of alkaline water electrolyzers and would ideally be durable while allowing for high hydroxide conductivity. The poly(aryl piperidinium) (PAP) class of polymers has attracted recent interest due to their good mechanical robustness and high ionic conductivity. Here, in this work, we perform atomistic molecular dynamics (MD) simulations of several PAP polymers at experimentally relevant hydration levels and polymer ion exchange capacities (IECs) to gain nanoscale insight into their properties and to help elucidate the trade-offs that result from tuning the IECs through the polymer stoichiometry. Our MD-predicted macroscopic polymer properties were found to be in good agreement with experimentally available polymer swelling ratios, water-occupied volumes, X-ray scattering, and ionic conductivities. The models show that for hydration levels greater than 8H 2 O per cation a single water cluster will form that percolates through the system. The growth in water cluster size results in large polymer swelling, the creation of larger channels with widths of 7 Å or larger, and nanophase separation between the hydrophilic domains and the polymer with characteristic length scales of approximately 20–30 Å. The experimentally observed lack of a strong X-ray scattering peak at low wavevectors can be explained by a cancellation between the polymer-polymer/water-water and polymer-water correlations and not a loss in nanophase separation. The overlap in coordination environments of the hydroxide oxygen and polymer nitrogen atoms implies that vehicular diffusion between cationic groups could play a role in hydroxide transport. The polymers' hydroxide and water diffusion constants increase by approximately an order of magnitude between hydration levels of 8 and 20H 2 O per cation. However, there are diminishing returns in hydroxide diffusion constant once the IEC exceeds 2.4 meq/g.

08 HYDROGEN↗
DOE OSTI2021

Simplifying computational workflows with the Multiscale Atomic Zeolite Simulation Environment (MAZE)

Zeolites, an important class of 3-dimensional nanoporous materials, have been widely explored for a variety of applications including gas storage, separations, and catalysis. As the properties of these aluminosilicate materials depend on a number of factors (e.g., framework topology, Si/Al ratio, extra-framework cations etc.), detailed experiments (e.g., catalytic properties, adsorption capacities etc.) are often limited to only a handful of materials. Computational methods have played an important role in (1) providing molecular level insights to rationalize experimental observations, and (2) screening large libraries of zeolites to identify promising candidates for experimental synthesis and validation. Different levels of theory and computational chemistry codes are necessary to describe the range of relevant phenomena such as adsorption (e.g., grand canonical Monte Carlo), diffusion (e.g., molecular dynamics), and chemical reactions (e.g., density functional theory). Manipulation of atomic structures, handling of input files, and developing robust workflows becomes quite cumbersome. To mitigate these challenges, we describe the development of the Multiscale Atomic Zeolite Simulation Environment (MAZE) – a Python package that simplifies zeolite-specific calculation workflows by providing a user-friendly interface for systematically manipulating zeolite structures

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Towards understanding the magnetic properties of the breathing pyrochlore compound Ba3Yb2Zn5O11through single-crystal studies

Abstract Ba 3 Yb 2 Zn 5 O 11 is exceptional among breathing pyrochlore compounds for being in the nearly-decoupled limit where inter-tetrahedron interactions are weak, hosting isolated clusters or molecular magnet-like tetrahedra of magnetic ytterbium (Yb 3+ ) ions. In this work, we present the study carried out on single-crystal samples of the breathing pyrochlore Ba 3 Yb 2 Zn 5 O 11 , using a variety of magnetometry and neutron scattering techniques along with theoretical modeling. We employ inelastic neutron scattering to investigate the magnetic dynamics as a function of applied field (with respect to both magnitude and direction) down to a temperature of 70 mK, where inelastic scattering reveals dispersionless bands of excitations as found in earlier powder sample studies, in good agreement with a single-tetrahedron model. However, diffuse neutron scattering at zero field and dc-susceptibility at finite field exhibit features suggesting the presence of excitations at low-energy that are not captured by the single tetrahedron model. Analysis of the local structure down to 2 K via pair distribution function analysis finds no evidence of structural disorder. We conclude that effects beyond the single tetrahedron model are important in describing the low-energy, low-temperature physics of Ba 3 Yb 2 Zn 5 O 11 , but their nature remains undetermined.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Searching for correlations between vibrational spectral features and structural parameters of silicate glass network

Infrared (IR) and Raman spectroscopic features of silicate glasses are usually interpreted based on the analogy with those of smaller molecules, molecular clusters, or crystalline counterparts; this study tests the accuracy and validity of these widely cited peak assignment schemes by comparing vibrational spectral features with bond parameters of the glass network created by molecular dynamics (MD) simulations. A series of sodium silicate glasses with compositions of [Na 2 O] x [Al 2 O 3 ] 2 [SiO 2 ] 98- x with x = 7, 12, 17, and 22 were synthesized and analyzed with IR and Raman. A silica glass substrate and a crystalline quartz were also analyzed for comparison. Glass structures with the same compositions were generated with MD simulations using three types of potentials: fixed partial charge pairwise (Teter), partial diffuse charge potential (MGFF), and bond order-based charge transfer potential (ReaxFF). The comparison of simulated and experimental IR spectra showed that, among these three potentials tested, ReaxFF reproduces the concentration dependence of spectral features closest to the experimentally observed trend. Hence, the bond length and angle distributions as well as Si– Q n species and ring size distributions of silica and sodium silicate glasses were obtained from ReaxFF-MD simulations and further compared with the peak assignment or deconvolution schemes—which have been widely used since 1970s and 1980s—(a) correlation between the IR peak position in the Si–O stretch region (1050-1120 cm -1 ) and the Si–O–Si bond angle; (b) deconvolution of the Raman bands in the Si–O stretch region with the Q n speciation; and (c) assignment of the Raman bands in the 420-600 cm -1 region to the bending modes of (SiO) n rings with different sizes (typically, n = 3-6). The comparisons showed that none of these widely used methods is congruent with the bond parameters or structures of silicate glass networks produced via ReaxFF-MD simulations. This result invokes that the adequacy of these spectral interpretation methods must be questioned. Alternative interpretations are proposed, which are to be tested independently in future studies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Large-scale physically accurate modelling of real proton exchange membrane fuel cell with deep learning

Proton exchange membrane fuel cells, consuming hydrogen and oxygen to generate clean electricity and water, suffer acute liquid water challenges. Accurate liquid water modelling is inherently challenging due to the multi-phase, multi-component, reactive dynamics within multi-scale, multi-layered porous media. In addition, currently inadequate imaging and modelling capabilities are limiting simulations to small areas (<1 mm 2 ) or simplified architectures. Herein, an advancement in water modelling is achieved using X-ray micro-computed tomography, deep learned super-resolution, multi-label segmentation, and direct multi-phase simulation. The resulting image is the most resolved domain (16 mm 2 with 700 nm voxel resolution) and the largest direct multi-phase flow simulation of a fuel cell. This generalisable approach unveils multi-scale water clustering and transport mechanisms over large dry and flooded areas in the gas diffusion layer and flow fields, paving the way for next generation proton exchange membrane fuel cells with optimised structures and wettabilities.

25 ENERGY STORAGE↗
NASA NTRS2013

Coarsening in Solid-liquid Mixtures: Overview of Experiments on Shuttle and ISS

The microgravity environment on the Shuttle and the International Space Station (ISS) provides the ideal condition to perform experiments on Coarsening in Solid-Liquid Mixtures (CSLM) as deleterious effects such as particle sedimentation and buoyancy-induced convection are suppressed. For an ideal system such as Lead-Tin in which all the thermophysical properties are known, the initial condition in microgravity of randomly dispersed particles with local clustering of solid Tin in eutectic liquid Lead-Tin matrix, permitted kinetic studies of competitive particle growth for a range of volume fractions. Verification that the quenching phase of the experiment had negligible effect of the spatial distribution of particles is shown through the computational solution of the dynamical equations of motion, thus insuring quench-free effects from the coarsened microstructure measurements. The low volume fraction experiments conducted on the Shuttle showed agreement with transient Ostwald ripening theory, and the steady-state requirement of LSW theory was not achieved. More recent experiments conducted on ISS with higher volume fractions have achieved steady-state condition and show that the kinetics follows the classical diffusion limited particle coarsening prediction and the measured 3D particle size distribution becomes broader as predicted from theory.

Ostwald ripening↗
DOE OSTI2025

Microstructural features and deuterium diffusion in lithium penta-aluminate pellets under He + and D + ion irradiation

Lithium (Li) penta-aluminate (LiAl 5 O 8 ) is investigated as a potential tritium (T) breeding material, with a focus on microstructural response to ion irradiation and deuterium (D) diffusion behavior. Under high-fluence ion irradiation (2 x 10 17 (He + +D + )/cm 2 ) at 773 K, LiAl 5 O 8 exhibits significant disorder on the Li sublattice, as revealed by atomic-resolution scanning transmission electron microscopy, while the Al and O sublattices remain stable, demonstrating strong resistance to structural amorphization. Irradiation induces the formation of platelet-shaped antiphase boundaries (APBs), which may serve as effective D trapping sites. Atom probe tomography suggests the presence of 6 LiD clusters in the mass spectra, though definite conclusions regarding APB composition are hindered by signal overlap and limited data statistics. Time-of-flight secondary ion mass spectrometry reveals that D retention approaches to saturation at 3 x 10 17 (He + +D + )/cm 2 . Isothermal and isochronal annealing studies determine an average diffusivity of 1.6 x 10 -13 at 773 K and an effective activation energy of 0.8 ± 0.1 eV for D migration. Compared to γ-LiAlO 2 , LiAl 5 O 8 demonstrates superior irradiation resistance, minimal Li loss, and enhanced D retention, underscoring its potential as a durable breeder material for T production. In conclusion, these findings provide key insights into the microstructural evolution, defect dynamics, and D retention mechanisms in LiAl 5 O 8 under reactor-relevant conditions.

42 ENGINEERING↗
DOE OSTI2022

Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions

A new ReaxFF reactive force field has been developed for metal carbonate systems including Na + , Ca 2+ , and Mg 2+ cations and the CO 3 2– anion. This force field is fully transferable with previous ReaxFF water and water/electrolyte descriptions. The Me–O–C (Me = metal) three-body valence angle parameters and Me–C non-reactive parameters of the force field have been optimized against quantum mechanical calculations including equations of state, heats of formation, heats of reaction, angle distortions and vibrational frequencies. The new metal carbonate force field has been validated using molecular dynamics simulations to study the solvation and reactivity of metal and carbonate ions in water at 300 K and 700 K. The coordination radius and self-diffusion coefficient show good consistency with existing experimental and simulation results. The angular distribution analysis explains the structural preference of carbonate ions to form carbonates and bicarbonates, where Na + predominantly forms carbonates due to weaker angular strain, while Ca 2+ and Mg 2+ prefer to form bicarbonate monodentate in nature. Residence time distribution analyses on different systems reveal the role of ions in accelerating and decelerating the dynamics of water and carbonate ions under different thermodynamic conditions. The formation and dissolution of bicarbonates and carbonates in solution were explored on the basis of the protonation capability in different systems. Here, the nucleation phenomenon of metal carbonates at ambient and supercritical conditions is explained from the perspective of cluster formation over time: Ca 2+ ions can form prenucleation clusters at ambient temperature but show saturation with increasing temperature, whereas Na + and Mg 2+ ions show a rapid increase in cluster size and amount upon increasing time and temperature.

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

Ion Conductivity and Correlations in Model Salt-Doped Polymers: Effects of Interaction Strength and Concentration

Correlated anion and cation motion can greatly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations, we calculate conductivity and the degree of uncorrelated ion motion in salt-doped homopolymers and block copolymers as a function of concentration and interaction strengths. Calculating conductivity from ion mobility under an applied electric field increases accuracy versus the typical use of fluctuation dissipation relationships in equilibrium simulations. In typical electrolytes, correlation in cation-anion motion is often expected to be reduced at low ion concentrations. Yet, for these polymer electrolytes with strong ion-polymer and ion-ion interactions, we find cation-anion motion is more correlated at lower concentrations when other variables are held constant. We show this phenomenon is related to the slower ion cluster relaxation rate at low concentrations rather than the static spatial state of ion aggregation or the fraction of free ions.

36 MATERIALS SCIENCE↗