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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ab-initio informed cluster dynamics simulation of self- and Xe diffusivity in uranium mononitride under irradiation

Uranium mononitride (UN) is one of the ceramic nuclear fuel alternatives to oxide fuels considered for light water reactor and advanced reactor designs, as it presents significant advantages such as high uranium density (better economics) and high thermal conductivity and melting point (increased safety). Self- and fission gas diffusivities need to be better understood, given that they influence key fuel performance phenomena like swelling and fission gas release. Recently, radiation enhanced diffusivity was investigated in UN by means of cluster dynamics simulations relying on empirical potential-based parameterizations, the reliability of which highly depends on the interatomic potential accuracy. Here, in this work, we refine this approach by determining, using ab-initio calculations, the properties of defect clusters containing vacancies, self-interstitials and Xe impurities. We also consider larger clusters than previous studies. The obtained dataset (formation enthalpies, entropies, and migration barriers) is used to parameterize a cluster dynamics model of mobile clusters, and to calculate the defect cluster concentrations under irradiation. This gives us access to the radiation enhanced self- and fission gas diffusivities. Although the resulting diffusivities are close to the values reported in the literature, we find important qualitative differences in the diffusion mechanisms. Capturing the correct mechanisms is crucial to properly describe the chemistry and fission rate dependence of the model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Graphite Lithiation under Fast Charging Conditions: Atomistic Modeling Insights

The charging of lithium ion batteries in a fast and safe manner is critical for promoting the mass adoption of electric vehicles. Li intercalation in graphite electrodes is known to be one of the bottlenecks during the fast charging process. The mechanism of Li diffusion in highly polarized graphite anode at high current rates remains, however, not well understood. In this work, Density Functional Theory (DFT) calculations are used to gain insights into the Li diffusion process in graphite when it is far from equilibrium under fast charging conditions. The effect of uncompensated charges on Li mobility is determined in the highly polarized regions of the anode close to the interfaces. The extra charge was found to increase the interlayer spacing in the diffusion layer and adjacent channels, increasing the diffusivity and promoting the formation of Li clusters. A concerted diffusion mechanism at the edge of high-concentration Li domains is proposed to enhance the diffusion of Li.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Filaments in and between galaxy clusters at low and mid-frequency with the SKA

Context. Understanding the magnetised Universe is a major challenge in modern astrophysics, and cosmic magnetism has been acknowledged as one of the key scientific drivers of the most ambitious radio instrument ever planned, the Square Kilometre Array. Aims. With this work, we aim to investigate the potential of the Square Kilometre Array and its precursors and pathfinders in the study of magnetic fields in galaxy clusters and filaments through diffuse synchrotron radio emission. Galaxy clusters and filaments of the cosmic web are indeed unique laboratories in which to investigate turbulent fluid motions and large-scale magnetic fields in action, and much of what is known about magnetic fields in galaxy clusters comes from sensitive radio observations. Methods. Based on cosmological magneto-hydrodynamic simulations, we predict radio properties (total intensity and polarisation) of a pair of galaxy clusters connected by a cosmic-web filament. Results. We use our theoretical expectations to explore the potential of polarimetric observations to study large-scale structure magnetic fields in the frequency ranges 50–350 MHz and 950–1760 MHz. We also present predictions for galaxy cluster polarimetric observations with the Square Kilometre Array precursors and pathfinders, such as the LOw frequency ARray 2.0 and the MeerKAT+ telescope. Conclusions. Our findings point out that polarisation observations are particularly powerful for the study of large-scale magnetic fields, since they are not significantly affected by confusion noise. The unprecedented sensitivity and spatial resolution of the intermediatefrequency radio telescopes make them the favourite instruments for the study of these sources through polarimetric data, potentially allowing us to understand if the energy density of relativistic electrons is in equipartition with the magnetic field or rather coupled with the thermal gas density. Our results show that low-frequency instruments also represent a precious tool to study diffuse synchrotron emission in total intensity and polarisation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels

TRISO fuel particles are candidates for use in next generation reactors including gas reactors, fluoride salt-cooled high temperature reactors, and micro-reactors. The UCO fuel kernel consists of a uranium dioxide (UO) and uranium carbide mixture. The addition of UC helps suppress the formation of carbon monoxide gas, which led to failures during initial TRISO development. The addition of uranium carbide alters the chemistry of the UO kernel, which is known to influence performance parameters such as fission gas diffusivity, although the impact has not been quantified and no models exist that take the change in chemistry into account. Therefore, better understanding and more accurate models of the impact of chemistry on fuel performance are of high priority. In this paper, a first-principles density functional theory (DFT) and empirical potential based multi-scale study has been carried out to model the diffusivity of fission gas xenon (Xe) in UCO TRISO fuel kernels. The focus is on the UO component in the UCO fuel kernels, as that represents the largest volume fraction of the fuel kernels. The study relies on DFT and empirical potential calculations to determine Xe and point defect properties, which are then used in thermodynamic and kinetic models to predict diffusion for intrinsic conditions. In addition, the information is utilized in cluster dynamics simulations using the Centipede code to estimate the impact of irradiation on defect transport. Additionally, the presence of UC or UC in the UCO fuel kernels is shown to have a substantial impact on the UO non-stoichiometry by inducing oxygen vacancies and driving UO sub-stoichiometric, which causes much slower Xe diffusion in UCO compared to light water reactor UO fuel. The application of this model in fuel performance simulations using the Bison code is also demonstrated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Characterizing the surface compositions of supported bimetallic PtSn clusters: Effects of cluster-support interactions and surface adsorbates

PtSn bimetallic clusters on TiO2(110) and highly oriented pyrolytic graphite (HOPG) surfaces have been characterized by scanning tunneling microscopy, low energy ion scattering (LEIS), Xray photoelectron spectroscopy, and temperature programmed desorption (TPD); density functional theory (DFT) calculations have also been performed to better understand adsorption of CO and D2 on the PtSn surfaces. On TiO2 at coverages of 2 ML of Pt and 2 ML of Sn, exclusively bimetallic clusters are formed for both orders of deposition because clusters of the first metal completely cover the surface such that all atoms of the second metal are incorporated into the existing clusters. In contrast, on HOPG, the high mobility and weak cluster-support interactions on HOPG result in much larger 2 ML monometallic clusters (~30 Å high) that do not completely cover the surface, and deposition of the second metal produces larger clusters as well as smaller ones. Despite the difference in cluster morphologies for the different orders of deposition and supports, the LEIS experiments demonstrate that in all cases, the PtSn clusters are rich in Sn at the surface, as expected based on the lower surface free energy for Sn compared to Pt. Furthermore, the +0.2 eV shift in the Sn(3d5/2) binding energy observed on all surfaces in the presence of Pt is consistent with PtSn alloy formation. Deposition of 2 ML of Sn on TiO2 produces two-dimensional clusters with oxidation of Sn and reduction of titania at the clustersupport interface, but addition of Pt to the Sn clusters causes Sn to diffuse away from this interface, leaving Sn in the metallic state. TPD experiments on 2 ML Pt/TiO2 with increasing coverages of Sn show that the number of adsorption sites for D2 sharply decreases to nearly zero at 0.5 ML, while CO adsorption decreases to zero only at much higher Sn coverages of 2 ML. DFT studies for Sn modified Pt surfaces and bulk structures demonstrate that for CO adsorption at low Sn coverages (<0.25 ML), the strong Pt-CO interactions induce diffusion of Pt to the cluster surface and the formation of a bulk Pt3Sn alloy, whereas D2 adsorption does not lead to interactions with the Pt surface that are strong enough to induce alloy formation. A single Sn adatom prevents D2 adsorption on four neighboring Pt atoms via site-blocking and the donation of electron density to Pt.

Li, Fangliang↗
DOE OSTI2024

Membrane lipids drive formation of KRAS4b-RAF1 RBDCRD nanoclusters on the membrane

The oncogene RAS, extensively studied for decades, presents persistent gaps in understanding, hindering the development of effective therapeutic strategies due to a lack of precise details on how RAS initiates MAPK signaling with RAF effector proteins at the plasma membrane. Recent advances in X-ray crystallography, cryo-EM, and super-resolution fluorescence microscopy offer structural and spatial insights, yet the molecular mechanisms involving protein-protein and protein-lipid interactions in RAS-mediated signaling require further characterization. This study utilizes single-molecule experimental techniques, nuclear magnetic resonance spectroscopy, and the computational Machine-Learned Modeling Infrastructure (MuMMI) to examine KRAS4b and RAF1 on a biologically relevant lipid bilayer. MuMMI captures long-timescale events while preserving detailed atomic descriptions, providing testable models for experimental validation. Both in vitro and computational studies reveal that RBDCRD binding alters KRAS lateral diffusion on the lipid bilayer, increasing cluster size and decreasing diffusion. RAS and membrane binding cause hydrophobic residues in the CRD region to penetrate the bilayer, stabilizing complexes through β-strand elongation. These cooperative interactions among lipids, KRAS4b, and RAF1 are proposed as essential for forming nanoclusters, potentially a critical step in MAP kinase signal activation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

A Transferable Force Field for Predicting Adsorption and Diffusion of Water in Cationic Zeolites with Coupled Cluster Accuracy

We present a transferable force field for water in proton-exchanged, alkali (Li, Na, K, Rb, and Cs) metal-exchanged, and alkaline-earth (Mg, Ca, Sr, and Ba) metal-exchanged zeolites. The fitting methodology is based on adsorbate–adsorbent interaction energies obtained from periodic density functional theory calculations and corrected using the coupled-cluster method applied to small model clusters. To ensure an accurate prediction of both adsorption and diffusion properties of water, sets of configurations that sample both adsorption sites and intracrystalline hopping transition states were used in the fitting. The quality of the force field is assessed for a wide range of zeolites with different topologies and chemical compositions, demonstrating good agreement between theoretical predictions and experimental measurements of water adsorption and diffusion.

Adsorption↗
DOE OSTI2024

Search for decaying dark matter in the Virgo cluster of galaxies with HAWC

The decay or annihilation of dark matter particles may produce a steady flux of very-high-energy gamma rays detectable above the diffuse background. Nearby clusters of galaxies provide excellent targets to search for the signatures of particle dark matter interactions. In particular, the Virgo cluster spans several degrees across the sky and can be efficiently probed with a wide field-of-view instrument. The High Altitude Water Cherenkov (HAWC) observatory, due to its wide field of view and sensitivity to gamma rays at an energy scale of 300 GeV–100 TeV is well-suited for this search. Using 2141 days of data, we search for γ -ray emission from the Virgo cluster, assuming well-motivated dark matter substructure models. Our results provide some of the strongest constraints on the decay lifetime of dark matter for masses above 10 TeV. Published by the American Physical Society 2024

Albert, A.↗
DOE OSTI2020

Stable Rate of Slip Along the Karakax Section of the Altyn Tagh Fault from Observation of Interglacial and Postglacial Offset Morphology and Surface Dating

Digital elevation maps obtained using TanDEM-X and Pleiades data combined with newly obtained surface age estimates using cosmogenic radionuclide (CRN) and optically simulated luminescence (OSL) methods are used to quantify the slip rate along the western section of the Altyn Tagh Fault in southern Xinjiang. The reconstruction of the conical shape of massive alluvial fans inferred to be from the Eemian (115±7 ka) from CRN dating shows consistent left-lateral offsets of 300±20 m, yielding a slip rate of 2.6±0.3 mm/year. Successive episodes of incision have left cut terraces inset in wide canyons, 10–25 m below the fans' surface. The incision was followed by the deposition of a broad terrace of early Holocene age, which is reincised by modern stream channels. Near the village of Shanxili, a 200 m wide valley is partially dammed by a shutter ridge displaced by the fault. A fill terrace deposited upstream from the ridge has an OSL age of 8.8±0.6 ka. The 23±2 m offset of the riser incising the terrace indicates a minimum postdepositional movement on the fault, yielding a Holocene rate of 2.6±0.5 mm/year, consistent with the 115-ka average slip rate. Furthermore, scarp degradation analysis using mass diffusion reveals a nonlinear relationship between fault displacement and degradation coefficient along the progressively exposed fault scarp, a pattern suggesting either seismic clustering or variable diffusion rate since the Eemian. Together with the Gozha Co-Longmu Co fault to the south, the Karakax section of the Altyn Tagh Fault contributes to the eastward movement of the western corner of Tibet.

58 GEOSCIENCES↗
DOE OSTI2022

Atomically Precise Single Metal Oxide Cluster Catalyst with Oxygen–Controlled Activity

Single cluster catalysts (SCCs) consisting of atomically precise metal nanoclusters dispersed on supports represent a new frontier of heterogeneous catalysis. However, the ability to synthesize SCCs with high loading and to precisely introduce non-metal atoms to further tune their catalytic activity and reaction scope of SCCs have been longstanding challenges. In this work, a new interface confinement strategy is developed for the synthesis of a high density of atomically precise Ru oxide nanoclusters (Ru 3 O 2 ) on reduced graphene oxide (rGO), attributed to the suppression of diffusion-induced metal cluster aggregation. Ru 3 O 2 /rGO exhibits a significantly enhanced activity for oxidative dehydrogenation of 1,2,3,4-tetrahydroquinoline (THQ) to quinoline with a high yield (≈86%) and selectivity (≈99%), superior to Ru and RuO 2 nanoparticles, and homogeneous single/multiple-site Ru catalysts. In addition, Ru 3 O 2 /rGO is also capable of efficiently catalyzing more complex oxidative reactions involving three reactants. The theoretical calculations reveal that the presence of two oxygen atoms in the Ru 3 O 2 motif not only leads to a weak hydrogen bonding interaction between the THQ reactant and the active site, but also dramatically depletes the density of states near the Fermi level, which is attributed to the increased positive valence state of Ru and the enhanced oxidative activity of the Ru 3 O 2 cluster for hydrogen abstraction.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Probing Supercritical Phase Transition using Ultrafast X-ray Diagnostics (Final Technical Report)

Over recent years, several hypotheses have been put forward to elucidate supercritical transition states. Despite significant progress on the fundamental understanding of fluids at these supercritical conditions, important questions concerning the microstructure and dynamical processes remain. A particular research issue is hereby the fundamental understanding of the morphology of the molecular microstructure and its effect on the macroscopic behaviour and thermodynamic response functions. It is widely believed that the supercritical state is homogeneous without structural and dynamic observables to distinguish between a liquid and a vapor. However, recent investigations have identified regions of distinct liquid-like or vapor-like properties even under supercritical conditions. Specifically, it was shown that the transition between liquid-like and vapor-like states occurs across an extension to the coexistence line, marked by almost discontinuous changes in fluid properties. This transition was first identified experimentally by Nishikawa and Tanaka and stands in contrast to the classical presentation of the supercritical state space as a featureless, homogeneous domain. Structurally, the most important properties of supercritical fluids are the dynamic heterogeneities and local density fluctuations that are present within the fluid state at the microscopic level. These inhomogeneities are associated with the formation of molecular clusters of various sizes with liquid-like properties separated by voids of unbound gas-phase molecules which continuously restructure itself at picosecond timescales. By utilizing ultrafast X-ray Photon Correlation Spectroscopy (XPCS) at the Linac Coherent Light Source (LCLS) and X-ray synchrotron measurements as an experimental probe of these structural changes at the molecular level we seek to elucidate the higher-order phase transition from a liquid-like to a vapor-like state in the region extending the critical point. Open questions we seek to address particularly with XPCS are: (i) the underlying mechanisms responsible for the density fluctuations at supercritical conditions and how these dynamical processes at the molecular level affect the thermodynamic response functions and (ii) on what timescales do dynamical processes evolve that are associated with thermalization, molecular diffusion, and intermolecular cluster transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Relocating microseismicity from downhole monitoring of the Decatur CCS site using a modified double-difference algorithm

SUMMARY The injection of CO2 at the Decatur carbon capture and storage site has generated significant microseismic activity, which occurs in distinct spatial clusters up to approximately 2.2 km from the primary injection well. Accurate and precise event locations are vital for the characterization of the microseismicity to help understand the reservoir response to the CO2 injection, whilst enabling the identification of minor faults and fractures below the resolution of conventional active seismic imaging. However, microseismic monitoring of fluid injection sites, such as Decatur, is often performed using a network of borehole sensors often from a single well. While these downhole sensors have excellent detection capabilities, their poor azimuthal coverage limits the ability to precisely determine event locations. We have developed a modified double-difference relocation algorithm suitable for both 1-D and 3-D velocity models, and which incorporates differential back azimuth observations to allow the benefits of the original double-difference algorithm to be applicable to a downhole microseismic monitoring setting. Applying the modified double-difference algorithm to the microseismicity at Decatur, we have successfully relocated 4293 events. The relocation included over 59 million observations for 757 285 event pairs, split across seven geographic regions. Despite the majority of observations being recorded in only two boreholes, with an almost identical azimuthal coverage, the results have shown to be reliable with significantly reduced residuals and low uncertainties associated with the final locations. We have analysed the residuals in terms of their association with each geographic region, data type, station and individual events, to fully appreciate their influence in the inversion and the fit of the data to the final set of event locations. For each region, the relocated seismicity has become less diffuse with improved clustering, and with newly visible linear features often orientated in a NE–SW direction. These results show the potential improvements that can be made to microseismic event locations recorded by a borehole network with a limited and variable azimuthal distribution.

58 GEOSCIENCES↗
DOE OSTI2021

Temperature and salt controlled tuning of protein clusters

The formation of molecular assemblies in protein solutions is of strong interest both from a fundamental viewpoint and for biomedical applications. While ordered and desired protein assemblies are indispensable for some biological functions, undesired protein condensation can induce serious diseases. As a common cofactor, the presence of salt ions is essential for some biological processes involving proteins, and in aqueous suspensions of proteins can also give rise to complex phase diagrams including homogeneous solutions, large aggregates, and dissolution regimes. Here, we systematically study the cluster formation approaching the phase separation in aqueous solutions of the globular protein BSA as a function of temperature (T), the protein concentration (c p ) and the concentrations of the trivalent salts YCl 3 and LaCl 3 (c s ). As an important complement to structural, i.e. time-averaged, techniques we employ a dynamical technique that can detect clusters even when they are transient on the order of a few nanoseconds. By employing incoherent neutron spectroscopy, we unambiguously determine the short-time self-diffusion of the protein clusters depending on c p , c s and T. We determine the cluster size in terms of effective hydrodynamic radii as manifested by the cluster center-of-mass diffusion coefficients D. For both salts, we find a simple functional form D(c p , c s , T) in the parameter range explored. The calculated inter-particle attraction strength, determined from the microscopic and short-time diffusive properties of the samples, increases with salt concentration and temperature in the regime investigated and can be linked to the macroscopic behavior of the samples.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Coupled cluster and dislocation dynamics modeling of microstructure evolution in irradiated materials

We develop here a coupled cluster and dislocation dynamics framework to study the microstructure evolution of irradiated materials. The framework not only accounts for the three dimensional diffusion of radiation-generated clusters, but also their interaction with dislocation networks and the resultant climb motion of discrete dislocations within finite crystals. The framework is solved with a superposition solution scheme, and is applied to investigate the evolution of the irradiation-induced dislocation loops in zirconium (Zr), considering the effects of various bias factors including the diffusion anisotropy difference (DAD) of interstitials and interstitial clusters, the dislocation bias of defects to discrete dislocation segments, and the production bias of defects from the radiation cascade. We find that the DAD is the most critical factor influencing the kinetics of the loop evolution in Zr, while the recombination/interaction of mobile defects can induce a strong spatial dependence of the loop evolution together with the DAD. Here, the method is also adopted to study the evolution of interstitial $\langle$a$\rangle$ and vacancy $\langle$c$\rangle$ dislocation loop ensembles consistent with the microstructure observed during irradiation-induced growth of Zr. Our findings not only reveal the spatial dependence of the size and ellipticity of the dislocation loops, but also suggest a limit on the anisotropy factor of interstitials to reproduce the co-growth of $\langle$a$\rangle$ and $\langle$c$\rangle$ loops in zirconium, in good agreement with experimental observations and other simulation results.

Bias factors↗
DOE OSTI2025

Comparing approaches for introducing polycyclic aromatic hydrocarbons to Ge(001) to seed graphene nanoribbon synthesis by CH 4 chemical vapor deposition

Here, we evaluate two approaches for introducing polycyclic aromatic hydrocarbons (PAHs) to a graphene catalyst substrate as part of a two-step chemical vapor deposition (CVD) process for growing graphene nanoribbons (GNRs). In this process, PAHs first form graphene-like seeds on Ge, and then GNRs are subsequently evolved from these PAH-derived seeds via substrate-mediated anisotropic growth kinetics during the CVD of CH4. The first seeding approach sublimes controlled doses of PAH thin films into the CVD chamber, while the second delivers PAHs directly from the vapor phase at set concentrations. Using these two approaches, we measure the dependence of GNR density on PAH dose and compare the experimental results with predictions from a rate model of PAH diffusion, desorption, and clustering. We find that PAHs that more strongly adsorb to the catalyst surface (generally larger PAHs) desirably remain more individualized prior to GNR evolution whereas smaller, more weakly bound PAHs aggregate into larger clusters with various sizes on Ge that are undesirable for synthesizing more monodisperse GNRs. As a result, this work is important because it offers a framework that enables the rational selection and design of seed molecules, advancing anisotropic GNR CVD synthesis.

CVD↗
DOE OSTI2025

A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage

The development of novel energy materials and fuels is required to expand current available energy sources. Aiming to reach this goal, there is growing interest in using molecular hydrogen as an energy carrier due to its abundance and high energy density. Liquid organic hydrogen carriers (LOHCs) are a promising route to the large-scale storage and transport of hydrogen for use in the energy economy. The search for thermodynamically viable LOHC molecules for real world use has led to a set of constraints on the dehydrogenation enthalpy and the minimum gravimetric hydrogen capacity. These constraints allow one to formulate the search for an ideal LOHC candidate molecule as an optimization problem well suited to the strengths of machine learning and artificial intelligence computational approaches. A critical barrier to a large-scale, high-throughput screening of LOHC candidate molecules is the lack of reliable training data. Computational electronic structure methods including density functional theory, coupled cluster approximations, and diffusion Monte Carlo can be used to provide training data where experimental data are either unreliable or do not exist. In this work, we use these methods to calculate the dehydrogenation energies and enthalpies of candidate LOHC molecules.

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

Machine-Learning-Based Analysis of the Guy-Greenbrier, Arkansas Earthquakes: A Tale of Two Sequences

Here, we revisited the June 2010 to October 2011 Guy-Greenbrier earthquake sequence in central Arkansas using PhaseNet, a deep neural network trained to pick P and S arrival times. We applied PhaseNet to continuous waveform data and used phase association and hypocenter relocation to locate nearly 90,000 events. Our catalog suggests that the sequence consists of two adjacent earthquake sequences on the same fault and that the second sequence may be associated with the wastewater disposal well to the west of the Guy-Greenbrier Fault, rather than the wells to the north and the east that were previously implicated. We find that each sequence is composed of many small clusters that exhibit diffusion along the fault at shorter timescales. Our study demonstrates that machine-learning-based earthquake catalog development is now feasible and will yield new insights into earthquake behavior.

58 GEOSCIENCES↗
DOE OSTI2023

Colloidal Clusters and Networks Formed by Oppositely Charged Nanoparticles with Varying Stiffnesses

Colloidal clusters and gels are ubiquitous in science and technology. Particle softness has a strong effect on interparticle interactions; however, our understanding of the role of this factor in the formation of colloidal clusters and gels is only beginning to evolve. Here, we report the results of experimental and simulation studies of the impact of particle softness on the assembly of clusters and networks from mixtures of oppositely charged polymer nanoparticles (NPs). Experiments were performed below or above the polymer glass transition temperature, at which the interaction potential and adhesive forces between the NPs were significantly varied. Hard NPs assembled in fractal clusters that subsequently organized in a kinetically arrested colloidal gel, while soft NPs formed dense precipitating aggregates, due to the NP deformation and the decreased interparticle distance. Importantly, interactions of hard and soft NPs led to the formation of discrete precipitating NP aggregates at a relatively low volume fraction of soft NPs. A phenomenological model was developed for interactions of oppositely charged NPs with varying softnesses. Furthermore, the experimental results were in agreement with molecular dynamics simulations based on the model. This work provides insight on interparticle interactions before, during, and after the formation of hard–hard, hard–soft, and soft–soft contacts and has impact for numerous applications of reversible colloidal gels, including their use as inks for additive manufacturing.

77 NANOSCIENCE AND NANOTECHNOLOGY↗