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DOE OSTI2025

Effect of interparticle fields and radiation reaction on beam dynamics

The dynamics of relativistic particles in an intense electromagnetic field can be described by the Landau-Lifshitz (LL) equation, where the radiation reaction (RR) is accounted for via a self-force, and interparticle fields are often neglected as an approximation. However, the inclusion of interparticle fields is necessary to ensure energy-momentum conservation, particularly during coherent emission. Here we present (i) an analytical proof showing that the energy-momentum conservation law of the Hamilton-Rohrlich-Dirac action, which is divergence free and describes a generic system of interacting charges, respects causality and provides physically sensible results; (ii) a simple generalization of the LL equation for many particles evaluated as a function of the total field, i.e., the sum of the external and interparticle fields. By performing first-principles numerical simulations of a neutral, relativistic bunch of electrons and positrons (e − /e + ) colliding with a laser pulse, this theory is shown to satisfy energy-momentum conservation when interparticle fields and RR are simultaneously taken into account; and (iii) the combined effect of interparticle fields and RR primarily affects the tail of the particle energy distribution. Additionally, our first-principles simulations show that the effect of interparticle fields on beam energy loss becomes smaller when most of the radiated energy is incoherent.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Explicit block encodings of boundary value problems for many-body elliptic operators

Simulation of physical systems is one of the most promising use cases of future digital quantum computers. In this work we systematically analyze the quantum circuit complexities of block encoding the discretized elliptic operators that arise extensively in numerical simulations for partial differential equations, including high-dimensional instances for many-body simulations. When restricted to rectangular domains with separable boundary conditions, we provide explicit circuits to block encode the many-body Laplacian with separable periodic, Dirichlet, Neumann, and Robin boundary conditions, using standard discretization techniques from low-order finite difference methods. To obtain high-precision, we introduce a scheme based on periodic extensions to solve Dirichlet and Neumann boundary value problems using a high-order finite difference method, with only a constant increase in total circuit depth and subnormalization factor. We then present a scheme to implement block encodings of differential operators acting on more arbitrary domains, inspired by Cartesian immersed boundary methods. We then block encode the many-body convective operator, which describes interacting particles experiencing a force generated by a pair-wise potential given as an inverse power law of the interparticle distance. This work provides concrete recipes that are readily translated into quantum circuits, with depth logarithmic in the total Hilbert space dimension, that block encode operators arising broadly in applications involving the quantum simulation of quantum and classical many-body mechanics.

Kharazi, Tyler [University of California, Berkeley↗

NASA NTRS2009

Multiscale Computer Simulation of Tensile and Compressive Strain in Polymer- Coated Silica Aerogels

While the low thermal conductivities of silica aerogels have made them of interest to the aerospace community as lightweight thermal insulation, the application of conformal polymer coatings to these gels increases their strength significantly, making them potentially useful as structural materials as well. In this work we perform multiscale computer simulations to investigate the tensile and compressive strain behavior of silica and polymer-coated silica aerogels. Aerogels are made up of clusters of interconnected particles of amorphous silica of less than bulk density. We simulate gel nanostructure using a Diffusion Limited Cluster Aggregation (DLCA) procedure, which produces aggregates that exhibit fractal dimensions similar to those observed in real aerogels. We have previously found that model gels obtained via DLCA exhibited stress-strain curves characteristic of the experimentally observed brittle failure. However, the strain energetics near the expected point of failure were not consistent with such failure. This shortcoming may be due to the fact that the DLCA process produces model gels that are lacking in closed-loop substructures, compared with real gels. Our model gels therefore contain an excess of dangling strands, which tend to unravel under tensile strain, producing non-brittle failure. To address this problem, we have incorporated a modification to the DLCA algorithm that specifically produces closed loops in the model gels. We obtain the strain energetics of interparticle connections via atomistic molecular statics, and abstract the collective energy of the atomic bonds into a Morse potential scaled to describe gel particle interactions. Polymer coatings are similarly described. We apply repeated small uniaxial strains to DLCA clusters, and allow relaxation of the center eighty percent of the cluster between strains. The simulations produce energetics and stress-strain curves for looped and nonlooped clusters, for a variety of densities and interaction parameters.

Good, Brian↗

NASA NTRS1972

Thermal properties of granulated materials.

Review of the thermophysical properties of granular materials or silicates believed to simulate the lunar surface layer. Emphasis is placed on thermal conductivity data and the effects of material and environmental variables on the thermal conductivity. There are three basic mechanisms of heat transfer in particulate materials: conduction by the gas contained in the void spaces between the particles; conduction within the solid particles and across the interparticle contacts; and thermal radiation within the particles, across the void spaces between particle surfaces, and between void spaces themselves. Gas and solid conduction, thermal radiation, and the interaction between conduction and radiation are considered.

Wechsler, A. E.↗

NASA NTRS1996

Polymer-Induced Depletion Interaction and Its Effect on Colloidal Sedimentation in Colloid-Polymer Mixtures

In this paper we focus on the polymer-induced depletion attraction and its effect on colloidal sedimentation in colloid-polymer mixtures. We first report a small angle neutron scattering (SANS) study of the depletion effect in a mixture of hard-sphere-like colloid and non-adsorbing polymer. Then we present results of our recent sedimentation measurements in the same colloid-polymer mixture. A key parameter in controlling the sedimentation of heavy colloidal particles is the interparticle potential U(tau), which is the work required to bring two colloidal particles from infinity to a distance tau under a give solvent condition. This potential is known to affect the average settling velocity of the particles and experimentally one needs to have a way to continuously vary U(tau) in order to test the theory. The interaction potential U(tau) can be altered by adding polymer molecules into the colloidal suspension. In a mixture of colloid and non-adsorbing polymer, the potential U(tau) can develop an attractive well because of the depletion effect, in that the polymer chains are expelled from the region between two colloidal particles when their surface separation becomes smaller than the size of the polymer chains. The exclusion of polymer molecules from the space between the colloidal particles leads to an unbalanced osmotic pressure difference pushing the colloidal particles together, which results in an effective attraction between the two colloidal particles. The polymer-induced depletion attraction controls the phase stability of many colloid-polymer mixtures, which are directly of interest to industry.

Tong, Penger↗

DOE OSTI2026

Quantitative SANS and multi-model analysis of spacer-dependent micellization of urea-based gemini surfactants

The micellization behavior of urea-based cationic gemini surfactants was investigated using small-angle neutron scattering (SANS) with multi-model form factor analysis. A homologous series of surfactants with urea group included in the hydrophobic tail and polymethylene spacers consisting of two to ten methylene units was analyzed using three form factor models: a core–shell ellipsoid and two variants of homogeneous ellipsoids. The results from all models show a consistent trend of the micelle structures, confirming that the spacer length critically influences micellar geometry, aggregation number, and hydration. The surfactant with four CH 2 groups in the spacer formed the largest micelles with the highest aggregation number, while longer spacers led to progressively smaller, more compact aggregates. The shell hydration—quantified as the volume fraction of heavy water within the hydrophilic region—decreased systematically with increasing spacer length due to enhanced hydrophobicity of the headgroup-spacer region. Intermicellar interactions, modeled as screened Coulomb interaction using the rescaled mean spherical approximation (RMSA), revealed the strongest electrostatic repulsion for the case of four methylene groups in the spacer, corresponding to the highest micellar charge and largest interparticle spacing. The observed spacer-dependent trends were robust across all modeling approaches, demonstrating that the spacer length serves as a key structural determinant of self-assembly in this type of urea-based gemini systems. These findings provide insight into the design of gemini surfactants with tailored aggregation behavior for applications in drug delivery, nanostructure templating, and solubilization technologies.

Core–shell ellipsoid model↗

NASA NTRS2003

Sheet Flows, Avalanches, and Dune Evolution on Earth and Mars

This investigation is a collaboration between researchers at Cornell University, the University of Florida, and the University of Rennes 1, France. Flow modeling at Cornell University focused on mechanisms for the suspension and transport of wind-blown sand that are important in both terrestrial and Martian environments. These mechanisms include the saltation (or jumping) of grains, collisions between grains, and the interaction of grains with the velocity fluctuations of the turbulent wind. Of particular interest are sheet flows; these are relatively thin, highly concentrated regions of grains flowing near the ground under the influence of a strong turbulent wind. In them, the grains are suspended by interparticle collisions. Sheet flows may be relatively rare events, but they have the capacity to move great amounts of sand. In order to describe sheet flows, a turbulent mixture theory was formulated for particles in a fluid in which fluctuations in the volume fiaction of the particles take place on the scale of the turbulent eddies. Ensemble averaged equations for particle and fluid mass, momentum, and energy and fluid rate of dissipation were expressed in terms of Farve (concentration) averaged velocities and the associated velocity fluctuations. Correlations that describe the turbulent suspension of particles and dissipation of turbulent energy of both phases due to fluid particle interactions were modeled and boundary conditions at the bed and at the upper surface of the collisional flow were formulated. The boundary conditions at the upper surface were tested in a numerical simulation developed at the University of Florida. Steady and unsteady solutions for steady and unsteady fully-developed flows were obtained over a range of wind speeds fiom the lowest for which collisional between particles occurred to at which turbulent suspension is found to dominate collisional suspension. Below the value of the wind speed at which collisions between particles were unimportant, numerical solutions were obtained for the velocity distribution function and the resulting fields of concentration, particle and gas mean velocity, and particle shear stress for the steady two-dimensional saltation of spherical sand particles driven by a turbulent wind over a bed characterized by a simple relationship (the splash function) between the properties of incoming particles and those of the rebounding particles and other particles ejected fiom the bed. At the University of Rennes 1, experiments devoted to the characterization of the splash function for beds consisting of either random or ordered arrays of spheres in two- dimensions were completed. These indicated the role played by the packing geometry in the rebound and ejection of grains. Preliminary experiments on response of a three- dimensional collision bed to a collision with a single particle were performed. Data was taken with a single camera focused on the plane of collision. Here, for example, the decrease of the effective coefficient of restitution of the bed with an increase of the angle of incidence of the incoming particle has been measured. Other experiments on avalanches at Rennes studied the properties of the flows of particles that are responsible for the motion of the leeward side of a dune. In these, the dependence of the initiation of avalanches on the packing and depth of the particles was measured. Particle migration was studied in inclined flows of a binary mixture of disks and the mechanisms of diffision and segregation were isolated and characterized. The influence of side wall on dense, rapid inclined flows was measured and shown to be the reason why the angle of the free surface in such flows can exceed the static angle of repose. Future research will be devoted to a better understanding the transition between saltating (collisionless) and collisional flows as the wind speed the increases. This will involve the understanding of the evolution of the splash function as clisions with the bed become more numerous, more frequent, and more violent.

Source record↗

DOE OSTI2026

Computationally designed coiled coil ‘bundlemers’ as model colloidal nanoparticles for solution assembly and materials design (Final Report)

As a collaborative team at the University of Delaware and the University of Pennsylvania, Kloxin, Pochan and Saven designed new biomimetic nanomaterials de novo, leveraging a variety of complementary areas of expertise: computational design of biopolymers (Saven at the University of Pennsylvania), and synthesis and characterization (Kloxin and Pochan at the University of Delaware). Overall activities included: sequence-specific peptide synthesis; covalent crosslinking; noncovalent assembly; site-specific functionalization; and nanostructural characterization using electron microscopy and solution-phase (x-ray and neutron) scattering. Using natural and non-natural amino acids, the team created modular, functional peptide building blocks for elaboration of new nanostructured materials. Ultimately, the development of robust peptide-based, building blocks provides tools for researchers to readily produce complex nanomaterial structures in a wide range of applications. The project had three, interconnecting goals in an effort to provide the broader scientific community with a new peptide-based paradigm for materials design and characterization. First, we further developed the coiled-coil bundle-based toolbox (otherwise known as the ‘bundlemer’ toolbox) via computational design with experimental bundle assembly verification. Second, we developed new uses of covalent interactions, in addition to desired physical (noncovalent) interactions, to assemble bundlemers into 1-D polymer chains with targeted chain rigidity, length, and dispersity. Thirds, we used the above designs to experimentally realize (physical or covalent) polymers to target the creation of liquid crystals or to realize interparticle assembly into nanoporous lattices. The close integration of the three groups was instrumental in success of the biomolecular materials design, formation, and understanding for future designs.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Exobiological implications of dust aggregation in planetary atmospheres: An experiment for the gas-grain simulation facility

The Gas-Grain Simulation Facility (GGSF) will provide a microgravity environment where undesirable environmental effects are reduced, and thus, experiments involving interactions between small particles and grains can be more suitably performed. Slated for flight aboard the Shuttle in 1992, the ESA glovebox will serve as a scientific and technological testbed for GGSF exobiology experiments as well as generating some basic scientific data. Initial glovebox experiments will test a method of generating a stable, mono-dispersed cloud of fine particles using a vibrating sprinkler system. In the absence of gravity and atmospheric turbulence, it will be possible to determine the influence of interparticle forces in controlling the rate and mode of aggregation. The experimental chamber can be purged of suspended matter to enable multiple repetitions of the experiments. Of particular interest will be the number of particles per unit volume of the chamber, because it is suspected that aggregation will occur extremely rapidly if the number exceeds a critical value. All aggregation events will be recorded on high-resolution video film. Changes in the experimental procedure as a result of surprise events will be accompanied by real-time interaction with the mission specialist during the Shuttle flight.

Huntington, J. L.↗

DOE OSTI2025

Electrode strain dynamics in layered intercalation battery cathodes

Rechargeable batteries using electrodes based on intercalation chemistry exhibit notable cyclability, yet their performance still suffers from chemomechanical degradation. In this study, by combining a suite of operando microscopy methods, we explored electrode strain evolution and observed intricate particle cluster rearrangement under electrochemical stimuli. We show that early-stage strain accumulation in intercalation cathodes occurs during the period of interparticle charge transfer and redox reactions stemming from asynchronous coupling and decoupling between chemical (de)intercalation and physical grain motion. This interplay drives heterogeneous redox activity, localized charge equilibration, and multiscale strain cascades that propagate through an asynchronous network of chemical-mechanical interactions. Together, these findings reveal how collective particle dynamics and hierarchical strain transmission dictate electrode deformation and degradation in intercalation cathodes.

25 ENERGY STORAGE↗

NASA NTRS1986

Towards a theory for Neptune's arc rings

It is proposed that the incomplete rings of Neptune consist of a number of short arcs centered on the corotation resonances of a single satellite. The satellite must have a radius of the order of 100 km or more and move on an inclined orbit. Corotation resonances are located at potential maxima. Thus, mechanical energy dissipated by interparticle collisions must be continually replenished to prevent the arcs from spreading. It is shown that each corotation resonance is associated with a nearby Lindblad resonance, which excites the ring particles' orbital eccentricity, thus supplying the energy required to maintain the arc. The ultimate energy reservoir is the satellite's orbital energy. Therefore, interaction with the arcs damps the satellite's orbital inclination. The self-gravity of the arcs limits their contraction and enforces a relation between arc length and mass. The estimated arc masses are so small, of the order of 10 to the 16th g, that the satellite's orbital inclination suffers negligible decay over the age of the solar system. The inferred surface mass densities are comparable to those found in the major rings of Saturn and Uranus.

Goldreich, P.↗

NASA NTRS1991

The rate of collisions due to Brownian or gravitational motion of small drops

Quantitative predictions of the collision rate of two spherical drops undergoing Brownian diffusion or gravitational sedimentation are presented. The diffusion equation for relative Brownian motion of two drops is derived, and the relative motion of pairs of drops in gravitational sedimentation is traced via a trajectory analysis in order to develop theoretical models to determine the collision efficiencies, both with and without interparticle forces applied between the drops. It is concluded that finite collision rates between nondeforming fluid drops are possible for Brownian diffusion or gravitational sedimentation in the absence of attractive forces, in stark contrast to the prediction that lubrication forces prevent rigid spheres from contacting each other unless an attractive force that becomes infinite as the separation approaches zero is applied. Collision rates are shown to increase as the viscosity of the drop-phase decreases. In general, hydrodynamic interactions reduce the collision rates more for gravitational collisions than for Brownian collisions.

Zhang, Xiaoguang↗

NASA NTRS1984

Ring particles - Collisional interactions and physical nature

Attention is given to the properties of, and dynamical processes affecting individual particles of Saturn's rings. Because particles tend to be gravitationally bound when located on the surfaces of larger particles, and since net tidal stresses within the particles are small, particle collisions should produce accretion in Saturn's rings. Rapid accretionary processes within the rings are counterbalanced by tidal disruption of the larger accreted aggregates, which are presently designated 'dynamic ephemeral bodies'. The coefficient of restitution is probably very low, implying that the large particles containing most of the rings' mass are in a monolayer, although the small particles responsible for most of the rings' visible cross section form a layer many particles thick. Kinematic viscosity and interparticle erosive process models should incorporate these properties.

Weidenschilling, S. J.↗

NASA NTRS1987

Grain dynamics in zero gravity

The dynamics of granular materials has proved difficult to model, primarily because of the complications arising from inelastic losses, friction, packing, and the effect of many grains being in contact simultaneously. One interesting limit for which it was recently possible to construct a theory is that where the grain-grain interactions are dominated by binary collisions. The kinetic model of granular systems if similar to the kinetic theory of gases, except that collisional energy losses are always present in the former and must be treated explicitly. Few granular materials on Earth are describable by this limiting model, since gravity tends to collapse the grains into a high-density state where Coulombic friction effects are dominant. The planned Space Station offers an unusual opportunity to test the kinetic grain model and to explore its predictions. Without gravity, the regime of low interparticle velocities, where an elastic description of the collision is still valid, is investigated. This will allow direct interpretation by dynamical computer simulations as well as by kinetic theory.

Werner, B. T.↗

NASA NTRS1999

Fluid Physics in a Fluctuating Acceleration Environment

Our program of research aims at developing a stochastic description of the residual acceleration field onboard spacecraft (g-jitter) to describe in quantitative detail its effect on fluid motion. Our main premise is that such a statistical description is necessary in those cases in which the characteristic time scales of the process under investigation are long compared with the correlation time of g-jitter. Although a clear separation between time scales makes this approach feasible, there remain several difficulties of practical nature: (i), g-jitter time series are not statistically stationary but rather show definite dependences on factors such as active or rest crew periods; (ii), it is very difficult to extract reliably the low frequency range of the power spectrum of the acceleration field. This range controls the magnitude of diffusive processes; and (iii), models used to date are Gaussian, but there is evidence that large amplitude disturbances occur much more frequently than a Gaussian distribution would predict. The lack of stationarity does not constitute a severe limitation in practice, since the intensity of the stochastic components changes very slowly during space missions (perhaps over times of the order of hours). A separate analysis of large amplitude disturbances has not been undertaken yet, but it does not seem difficult a priori to devise models that may describe this range better than a Gaussian distribution. The effect of low frequency components, on the other hand, is more difficult to ascertain, partly due to the difficulty associated with measuring them, and partly because they may be indistinguishable from slowly changing averages. This latter effect is further complicated by the lack of statistical stationarity of the time series. Recent work has focused on the effect of stochastic modulation on the onset of oscillatory instabilities as an example of resonant interaction between the driving acceleration and normal modes of the system, and on cavity flow as an example of how an oscillatory response under periodic driving becomes diffusive if the forcing is random instead. This paper describes three different topics that illustrate behavior that is peculiar to a stochastic acceleration field. In the first case, we show that g-jitter can induce effective attractive or repulsive forces between a pair of spherical particles that are suspended in an incompressible fluid of different density provided that the momentum diffusion length is larger than the interparticle separation (as in the case in most colloidal suspensions). Second, a stochastic modulation of the control parameter in the vicinity of a pitchfork or supercritical bifurcation is known not to affect the location of the threshold. We show, however, that resonance between the modulation and linearly stable modes close to onset can lead to a shift in threshold. Finally, we discuss the classical problem of vorticity diffusion away from a plane boundary that is being vibrated along its own plane. Periodic motion with zero average vorticity production results in an exponential decay of the vorticity away from the boundary. Random vibration, on the other hand, results in power law decay away from the boundary even if vorticity production averages to zero.

Drolet, Francois↗

DOE OSTI2025

Dependent scattering and fractal microstructure determine the transparency of aerogel monoliths

This study reveals how dependent scattering and microstructure significantly affect electromagnetic wave propagation through aerogel monoliths, contributing to their transparency. Light scattering by particle ensembles is considered “dependent” when the scattering properties rely not only on particle size and optical constants but also on their spatial distribution, typically occurring when the average interparticle distance is small in comparison with the wavelength of incident radiation. Addressing dependent scattering requires solving Maxwell’s equations for complex heterogeneous structures, which is computationally demanding and usually limited to sample thicknesses on the same scale as the wavelength. This study combines computer-generated ambigel microstructures of fractal aggregates of polydisperse nanoparticles and the radiative transfer with reciprocal transaction method to predict the transmittance of thick ambigel slabs. Transmittance measurements of ambiently dried aerogel monoliths (ambigels) with porosities from about 50% to 90% closely matched the predicted values for their digital twins. However, ignoring dependent scattering or particle aggregation led to inaccurate predictions. This study validated the computational framework, and its findings offer insights for designing photonic metamaterials and analyzing their interactions with electromagnetic waves.

Yalcin, Refet A. (ORCID:0000000339973494)↗