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DOE OSTI2025

Geometric Delocalization in Two Dimensions

We demonstrate the existence of transient two-dimensional surfaces where a random-walking particle escapes to infinity in contrast to localization in standard flat two-dimensional space. We first prove that any rotationally symmetric two-dimensional membrane embedded in flat three-dimensional space cannot be transient. Then we formulate a criterion for the transience of a general asymmetric two-dimensional membrane. We use it to explicitly construct a class of transient two-dimensional manifolds with a nontrivial metric and height function but “zero average curvature,” which we dub “tablecloth manifolds.” The absence of the logarithmic infrared divergence of the Laplace-Beltrami operator in turn implies the absence of weak localization, nonexistence of bound states in shallow potentials, and breakdown of the Mermin-Wagner theorem and Kosterlitz-Thouless transition on the tablecloth manifolds, which may be realizable in both quantum simulators and corrugated two-dimensional materials.

Anderson localization↗

DOE OSTI2021

Evaluating Space Object Conjunction Probabilities Using Characteristic Function Inversion

This report discusses an approach to computing the probability of a conjunction between two space objects in the short-term encounter scenario. A conjunction is defined here as an event where the miss distance between the objects is less than some specified value. The scenario assumptions are that the motion of the objects is linear, their positions are Gaussian distributed, and their velocities are known and constant. Under these assumptions, the squared-miss distance is shown to have the generalized chi-square distribution. An established statistical technique called characteristic function inversion is employed to evaluate the distribution and obtain conjunction probabilities. The method is closely related to a recent approach based on moment generating function inversion, and a qualitative comparison of the approaches is provided. Last, the method is tested on several benchmark test cases where it agrees with numerical integration on the cases with conjunction probabilities above 10 –12 . However, the exact probability in these cases is usually not needed and this probability can be bounded above using an independent Gaussian approximation. Overall, the report shows how to compute conjunction probabilities using a standard statistical method, though numerical integration seems to perform equally well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Primary fission fragment mass yields across the chart of nuclides

In this work, we have calculated a complete set of primary fission fragment mass yields, Y(A), for heavy nuclei across the chart of nuclides, including those of particular relevance to the rapid neutron capture process (r process) of nucleosynthesis. We assume that the nuclear shape dynamics are strongly damped, which allows for a description of the fission process via Brownian shape motion across nuclear potential-energy surfaces. The macroscopic energy of the potential was obtained with the Finite-Range Liquid-Drop Model (FRLDM), while the microscopic terms were extracted from the single-particle level spectra in the fissioning system by the Strutinsky procedure for the shell energies and the BCS treatment for the pairing energies. For each nucleus considered, the fission fragment mass yield, Y(A), is obtained from 50 000 to 500 000 random walks on the appropriate potential-energy surface. The full mass and charge yield, Y(Z,A), is then calculated by invoking the Wahl systematics. With this method, we have calculated a comprehensive set of fission-fragment yields from over 3800 nuclides bounded by 80 ≤ Z ≤ 130 and A ≤ 330; these yields are provided as an ASCII formatted database in the Supplemental Material. We compare our yields to known data and discuss general trends that emerge in low-energy fission yields across the chart of nuclides.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Pitfalls in the n -mode representation of vibrational potentials

Simulations of anharmonic vibrational motion rely on computationally expedient representations of the governing potential energy surface. The n-mode representation (n-MR)—effectively a many-body expansion in the space of molecular vibrations—is a general and efficient approach that is often used for this purpose in vibrational self-consistent field (VSCF) calculations and correlated analogues thereof. In the present analysis, a lack of convergence in many VSCF calculations is shown to originate from negative and unbound potentials at truncated orders of the n-MR expansion. For cases of strong anharmonic coupling between modes, the n-MR can both dip below the true global minimum of the potential surface and lead to effective single-mode potentials in VSCF that do not correspond to bound vibrational problems, even for bound total potentials. The present analysis serves mainly as a pathology report of this issue. Furthermore, this insight into the origin of VSCF non-convergence provides a simple, albeit ad hoc, route to correct the problem by “painting in” the full representation of groups of modes that exhibit these negative potentials at little additional computational cost. Somewhat surprisingly, this approach also reasonably approximates the results of the next-higher n-MR order and identifies groups of modes with particularly strong coupling. The method is shown to identify and correct problematic triples of modes—and restore SCF convergence—in two-mode representations of challenging test systems, including the water dimer and trimer, as well as protonated tropine.

Chemistry↗

DOE OSTI2022

On the stability of the open-string QED neutron and dark matter

We study the stability of a hypothetical QED neutron, which consists of a color-singlet system of two d quarks and a u quark interacting with the QED interaction. As a quark cannot be isolated, the intrinsic motion of the three quarks in the lowest-energy state may lie predominantly in 1 + 1 dimensions, as in a d-u-d open string. The attractive d-u and u-d QED interactions may overcome the weaker repulsive d-d QED interaction to bind the three quarks together. We examine the QED neutron in a phenomenological three-body problem in 1 + 1 dimensions with an effective interaction extracted from Schwinger’s exact QED solution in 1 + 1 dimensions. The phenomenological model in a variational calculation yields a stable QED neutron at 44.5 MeV. The analogous QED proton with two u quarks and a d quark has been found to be too repulsive to be stable and does not have a bound or continuum state, onto which the QED neutron can decay via the weak interaction. Consequently, the QED neutron is stable against the weak decay, has a long lifetime, and is in fact a QED dark neutron. It may be produced following the deconfinement-to-confinement phase transition of the quark gluon plasma in high-energy heavy-ion collisions. Because of the long lifetime of the QED dark neutron, self-gravitating assemblies of QED dark neutrons or dark antineutrons may be good candidates for a part of the primordial dark matter produced during the phase transition of the quark gluon plasma in the evolution of the early Universe.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Inferring thermal ion temperature and residual kinetic energy from nuclear measurements in inertial confinement fusion implosions

In inertial con finement fusion implosion experiments, the presence of residual anisotropic fluid motion within the stagnating hot spot leads to signifi cant variations in ion-temperature measurements using neutron time- of-flight detectors along different lines of sight. The minimum ion-temperature measurement is typically used as representative of the thermal temperature. In the presence of isotropic flows, however, even the minimum DT neutron-inferred ion temperature can be well above the plasma thermal temperature. Using both DD and DT neutron-inferred ion-temperature measurements, we show that it is possible to determine the contribution of isotropic flows and infer the DT burn-averaged thermal ion temperature. The contribution of large isotropic flows on driving the ratio of DD to DT neutron-inferred ion temperatures well below unity and approaching the lower bound of 0.8 is demonstrated in multimode simulations. The minimum DD neutron- inferred ion temperature is determined from the velocity variance analysis, accounting for the presence of isotropic flows. Being close to the DT burn-averaged thermal ion temperature, the inferred DD minimum ion temperatures demonstrate a strong correlation with the experimental yields in the OMEGA implosion database. An analytical expression is also derived to explain the effect of mode ℓ = 1 ion-temperature measurement asymmetry on yield degradations caused by the anisotropic flows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Spectroscopic Analysis of the Bulge Globular Cluster ESO 456-SC38

It has been suggested that the oldest stellar populations in the Milky Way are tightly bound and confined to the central regions of the Galaxy. This is one of the reasons why a handful of globular clusters located in the bulge region are thought to be remnants of the primeval formation stages of the Milky Way. The globular cluster, ESO 456-SC38 (Djorgovski 2), is one such cluster; it has a blue horizontal branch, is projected very close to the center of the Galaxy, and has an orbit confining it to the bulge/bar region. The first α abundances of seven stars in this heavily reddened cluster are presented using Apache Point Observatory Galaxy Evolution Experiment Data Release 16. A significant spread in the abundances of N, C, Na, and Al indicates the presence of multiple stellar populations in this cluster. Using Gaia DR2 proper motions and radial velocities from the Bulge Radial Velocity Assay for RR Lyrae stars, we confirm that RR Lyrae stars belong to this globular cluster.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Distributionally Safe Path Planning: Wasserstein Safe RRT

In this paper, we propose a Wasserstein metric-based random path planning algorithm. Wasserstein Safe RRT (W-Safe RRT) provides finite-sample probabilistic guarantees on the safety of a returned path in an uncertain obstacle environment. Vehicle and obstacle states are modeled as distributions based upon state and model observations. Additionally, we define limits on distributional sampling error so the Wasserstein distance between a vehicle state distribution and obstacle distributions can be bounded. This enables the algorithm to return safe paths with a confidence bound through combining finite sampling error bounds with calculations of the Wasserstein distance between discrete distributions. W-Safe RRT is compared against a baseline minimum encompassing ball algorithm, which ensures balls that minimally encompass discrete state and obstacle distributions do not overlap. The improved performance is verified in a 3D environment using single, multi, and rotating non-convex obstacle cases, with and without forced obstacle error in adversarial directions, showing that W-Safe RRT can handle poorly modeled complex environments.

42 ENGINEERING↗

DOE OSTI2020

Stability Analysis of Inline ZFP Compression for Floating-Point Data in Iterative Methods

Currently, the dominating constraint in many high performance computing applications is data capacity and bandwidth, in both internode communications and even moreso in intranode data motion. A new approach to address this limitation is to make use of data compression in the form of a compressed data array. Storing data in a compressed data array and converting to standard IEEE-754 types as needed during a computation can reduce the pressure on bandwidth and storage. However, repeated conversions (lossy compression and decompression) introduce additional approximation errors, which need to be shown to not significantly affect the simulation results. Here, we extend recent work that analyzed the error of a single use of compression and decompression of the ZFP compressed data array representation to the case of time-stepping and iterative schemes, where an advancement operator is repeatedly applied in addition to the conversions. We show that the accumulated error for iterative methods involving fixed-point and time evolving iterations is bounded under standard constraints. An upper bound is established on the number of additional iterations required for the convergence of stationary fixed-point iterations. An additional analysis of traditional forward and backward error of stationary iterative methods using ZFP compressed arrays is also presented. The results of several 1D, 2D, and 3D test problems are provided to demonstrate the correctness of the theoretical bounds.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Reduced dynamic complexity allows structure elucidation of an excited state of KRAS G13D

Localized dynamics of RAS, including regions distal to the nucleotide-binding site, is of high interest for elucidating the mechanisms by which RAS proteins interact with effectors and regulators and for designing inhibitors. Among several oncogenic mutants, methyl relaxation dispersion experiments reveal highly synchronized conformational dynamics in the active (GMPPNP-bound) KRAS G13D , which suggests an exchange between two conformational states in solution. Methyl and 31 P NMR spectra of active KRAS G13D in solution confirm a two-state ensemble interconverting on the millisecond timescale, with a major Pγ atom peak corresponding to the dominant State 1 conformation and a secondary peak indicating an intermediate state different from the known State 2 conformation recognized by RAS effectors. High-resolution crystal structures of active KRAS G13D and KRAS G13D -RAF1 RBD complex provide snapshots of the State 1 and 2 conformations, respectively. We use residual dipolar couplings to solve and cross-validate the structure of the intermediate state of active KRAS G13D , showing a conformation distinct from those of States 1 and 2 outside the known flexible switch regions. The dynamic coupling between the conformational exchange in the effector lobe and the breathing motion in the allosteric lobe is further validated by a secondary mutation in the allosteric lobe, which affects the conformational population equilibrium.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study

The present study focuses on the roles of structure, stress and temperature on the mobility of facets bounding twin domains and on the overall impact on the growth kinetics of { 10 1 ¯ 2 } twins in Mg. We first use molecular dynamics simulations (MD) to study the relationship between interface structures, stress, temperature and mobility. As facets can exhibit distinct atomic scale structures, we also quantify the effect of stress relaxation mediated by misfit dislocations on the mobility of the basal-prismatic interface. The information gathered for ten different facets is used to calibrate an anisotropic phase field model predicting the effects of temperature and stress on the kinetics and shape of a growing { 10 1 ¯ 2 } 3D twin, by comparison with MD data. The comparative analysis suggests that, as compared to simulations of individual facets, the effective mobility of facets can be significantly different during growth of a 3D twin. This can be attributed to the complex three-dimensional internal stress state of the twin and to coupling in facet motion triggered by facet junctions. As such, by directly fitting both the twin growth kinetics and morphology as predicted by MD for different stresses and temperatures, we can identify a limited set of rate-limiting facets that control twin growth and morphology, and measure their effective mobility.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations

While dark transitions made bright by molecular motions determine the optoelectronic properties of many materials, simulating such non-Condon effects in condensed phase spectroscopy remains a fundamental challenge. We derive a Gaussian theory to predict and analyze condensed phase optical spectra beyond the Condon limit. Our theory introduces novel quantities that encode how nuclear motions modulate the energy gap and transition dipole of electronic transitions in the form of spectral densities. By formulating the theory through a statistical framework of thermal averages and fluctuations, we circumvent the limitations of widely used microscopically harmonic theories, allowing us to tackle systems with generally anharmonic atomistic interactions and non-Condon fluctuations of arbitrary strength. We show how to calculate these spectral densities using first-principles simulations, capturing realistic molecular interactions and incorporating finite-temperature, disorder, and dynamical effects. Our theory accurately predicts the spectra of systems known to exhibit strong non-Condon effects (phenolate in various solvents) and reveals distinct mechanisms for electronic peak splitting: timescale separation of modes that tune non-Condon effects and spectral interference from correlated energy gap and transition dipole fluctuations. We further introduce analysis tools to identify how intramolecular vibrations, solute–solvent interactions, and environmental polarization effects impact dark transitions. Moreover, we prove an upper bound on the strength of cross correlated energy gap and transition dipole fluctuations, thereby elucidating a simple condition that a system must follow for our theory to accurately predict its spectrum.

Chemistry↗

DOE OSTI2025

Orientation-dependent enhanced ionization in acetylene revealed by ultrafast cross-polarized pulse pairs

We investigate the orientation dependence of enhanced ionization (EI) during strong-field-driven nuclear motion in acetylene (C 2 ⁢H 2 ). Here, we both initiate and probe molecular dynamics in acetylene with intense 6-fs cross-polarized pulse pairs, separated by a variable delay. Following multiple ionization by the first pulse, acetylene undergoes simultaneous elongation of the carbon-carbon and carbon-hydrogen bonds, enabling further ionization by the second pulse and the formation of a very highly charged state, [C 2 ⁢H 2 ] 6+ . At small interpulse delays (< 20 fs), this enhancement occurs when the molecule is aligned to the probe pulse. Conversely, at large delays (> 40 fs), formation of [C 2 ⁢H 2 ] 6+ occurs when the molecule is aligned to the pump pulse. By analyzing the polarization and time dependence of sequentially ionized [C 2 ⁢H 2 ] 6+ , we resolve two transient alignments that both contribute to a large increase in the multiple ionization yield. In conclusion, this cross-polarized pulse pair scheme uniquely enables selective probing of deeply bound orbitals, providing new insights on orientation-dependent EI in highly charged hydrocarbons.

Atomic & molecular clusters↗

DOE OSTI2020

The charge reduction rate for multiply charged polymer ions via ion–ion recombination at atmospheric pressure

The charge reduction of multiply charged macromolecular ions via recombination with small ions in the gas phase is commonly employed to modulate the charge on macromolecules prior to mass spectrometric and mobility analyses. We employ a recently developed continuum-Molecular Dynamics (MD) calculation approach to determine the recombination rate coefficient of multiply charged (1 to 7 excess positive charged) polyethylene glycol ions (mass of 4600 Da) with smaller singly charged anions, modeled as NO 2 – ions. The continuum-MD approach accounts explicitly for the influence of the background gas on the recombination process, accounts explicitly for ion translational, vibrational, and rotational motion, and enables recombination rate coefficient calculation in nitrogen near atmospheric pressure, wherein neither low pressure nor high pressure recombination theories are strictly applicable. Continuum-MD simulations yield recombination rate coefficients near 3.9 × 10 –14 m 3 s –1 for singly charged ions, increasing to 3.0 × 10 –11 m 3 s –1 for the +7 ion. Pre-existing collision rate coefficient expressions for rigid ions are found to be within a factor of 2–5 of calculations for all charge states, but their use requires knowledge of an appropriate collision distance, which is not well-defined for flexible polymer ions. Continuum-MD-inferred rate coefficients are incorporated into a model of charge reduction, and the charge state distribution versus anion concentration determined with it is compared to charge reduction measurements made via atmospheric pressure differential mobility analysis. Furthermore, good agreement is observed between simulations and experiments; although results are extremely sensitive to the recombination rate coefficients, experimental results are bound by models utilizing rates within a factor of 2 (0.5–2.0×) of the continuum-MD rates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Hopping and crawling DNA-coated colloids

Understanding the motion of particles with multivalent ligand-receptors is important for biomedical applications and material design. Yet, even among a single design, the prototypical DNA-coated colloids, seemingly similar micrometric particles hop or roll, depending on the study. We shed light on this problem by observing DNA-coated colloids diffusing near surfaces coated with complementary strands for a wide array of coating designs. We find colloids rapidly switch between 2 modes: They hop—with long and fast steps—and crawl—with short and slow steps. Both modes occur at all temperatures around the melting point and over various designs. The particles become increasingly subdiffusive as temperature decreases, in line with subsequent velocity steps becoming increasingly anticorrelated, corresponding to switchbacks in the trajectories. Overall, crawling (or hopping) phases are more predominant at low (or high) temperatures; crawling is also more efficient at low temperatures than hopping to cover large distances. We rationalize this behavior within a simple model: At lower temperatures, the number of bound strands increases, and detachment of all bonds is unlikely, hence, hopping is prevented and crawling favored. We thus reveal the mechanism behind a common design rule relying on increased strand density for long-range self-assembly: Dense strands on surfaces are required to enable crawling, possibly facilitating particle rearrangements.

Science & Technology - Other Topics↗

DOE OSTI2021

Solitons in lattice field theories via tight-binding supersymmetry

Reflectionless potentials play an important role in constructing exact solutions to classical dynamical systems (such as the Korteweg-de Vries equation), non-perturbative solutions of various large-N field theories (such as the Gross-Neveu model), and closely related solitonic solutions to the Bogoliubov-de Gennes equations in the theory of superconductivity. These solutions rely on the inverse scattering method, which reduces these seemingly unrelated problems to identifying reflectionless potentials of an auxiliary one-dimensional quantum scattering problem. There are several ways of constructing these potentials, one of which is quantum mechanical supersymmetry (SUSY). In this paper, motivated by recent experimental platforms, we generalize this framework to develop a theory of lattice solitons. We first briefly review the classical inverse scattering method in the continuum limit, focusing on the Korteweg-de Vries (KdV) equation and SU(N) Gross-Neveu model in the large N limit. We then generalize this methodology to lattice versions of interacting field theories. Our analysis hinges on the use of trace identities, which are relations connecting the potential of an equation of motion to the scattering data. For a discrete Schrödinger operator, such trace identities had been known as far back as Toda; however, we derive a new set of identities for the discrete Dirac operator. We then use these identities in a lattice Gross-Neveu and chiral Gross-Neveu (Nambu-Jona-Lasinio) model to show that lattice solitons correspond to reflectionless potentials associated with the discrete scattering problem. These models are of significance as they are equivalent to a mean-field theory of a lattice superconductor. To explicitly construct these solitons, we generalize supersymmetric quantum mechanics to tight-binding models. We show that a matrix transformation exists that maps a tight-binding model to an isospectral one which shares the same structure and scattering properties. The corresponding soliton solutions have both modulated hopping and onsite potential, the former of which has no analogue in the continuum limit. We explicitly compute both topological and non-topological soliton solutions as well as bound state spectra in the aforementioned models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Leveraging Topological Events in Tracking Graphs for Understanding Particle Diffusion

Abstract Single particle tracking (SPT) of fluorescent molecules provides significant insights into the diffusion and relative motion of tagged proteins and other structures of interest in biology. However, despite the latest advances in high‐resolution microscopy, individual particles are typically not distinguished from clusters of particles. This lack of resolution obscures potential evidence for how merging and splitting of particles affect their diffusion and any implications on the biological environment. The particle tracks are typically decomposed into individual segments at observed merge and split events, and analysis is performed without knowing the true count of particles in the resulting segments. Here, we address the challenges in analyzing particle tracks in the context of cancer biology. In particular, we study the tracks of KRAS protein, which is implicated in nearly 20% of all human cancers, and whose clustering and aggregation have been linked to the signaling pathway leading to uncontrolled cell growth. We present a new analysis approach for particle tracks by representing them as tracking graphs and using topological events – merging and splitting, to disambiguate the tracks. Using this analysis, we infer a lower bound on the count of particles as they cluster and create conditional distributions of diffusion speeds before and after merge and split events. Using thousands of time‐steps of simulated and in‐vitro SPT data, we demonstrate the efficacy of our method, as it offers the biologists a new, detailed look into the relationship between KRAS clustering and diffusion speeds.

McDonald, T.↗

DOE OSTI2026

Direction-specific enhanced diffusion of CO 2 in chiral hexagonal boron nitride nanotubes

To meet performance requirements, the next generation of gas separation membranes will need both high gas permeability and selectivity, attainable if we could coax adsorbates to minimize random Brownian motion and produce direction-specific diffusion along a desired axis. In this atomistic modeling study, we detail how direction-specific diffusion of CO 2 can be achieved in chiral hexagonal boron nitride nanotubes (hBNNTs) by means of a non-Knudsen diffusion mechanism. Our findings detail how this mechanism of diffusion is driven by interactions with the tube walls and enables the CO 2 molecules to diffuse along the nanotube’s z-axis with minimized collisions and directional changes. hBNNTs with chiral indices exhibit CO 2 diffusion rates faster than non-chiral tubes of comparable and larger diameters. Of the hBNNTs studied, a (7,3) tube appears to be ideally sized (3.7 Å radius) exhibiting CO 2 diffusion that is 3.4 times faster than diatomic N 2 . Applying this mechanism of diffusion to hypothetical sheet membranes prepared with aligned chiral (7,3) hBNNTs results in membranes with a calculated CO 2 /N 2 permselectivity of 170 and a CO 2 permeability limit of nearly 1.35 ×10 7 Barrer, readily surpassing the Robeson upper bound for CO 2 /N 2 separations.

CO2↗