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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A stochastic thermostat algorithm for coarse-grained thermomechanical modeling of large-scale soft matters: Theory and application to microfilaments

As all-atom molecular dynamics method is limited by its enormous computational cost, various coarse-grained strategies have been developed to extend the length scale of soft matters in the modeling of mechanical behaviors. However, the classical thermostat algorithm in highly coarse-grained molecular dynamics method would underestimate the thermodynamic behaviors of soft matters (e.g. microfilaments in cells), which can weaken the ability of materials to overcome local energy traps in granular modeling. Based on all-atom molecular dynamics modeling of microfilament fragments (G-actin clusters), a new stochastic thermostat algorithm is developed to retain the representation of thermodynamic properties of microfilaments at extra coarse-grained level. The accuracy of this stochastic thermostat algorithm is validated by all-atom MD simulation. This new stochastic thermostat algorithm provides an efficient way to investigate the thermomechanical properties of large-scale soft matters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A Soft-Matter Biomolecular Memristor Synapse for Neuromorphic Systems

The goal of neuromorphic computing is to recreate the computational power and efficiency of the human brain with circuitry. The ability of the brain to solve complex real time tasks, while consuming 20 W of power on average, is made possible through its connection density, adaptability, and parallel processing. Recreating these features using traditional electronics circuit elements is incredibly difficult, and therefore, soft-matter memristors made of biomolecules similar to those found in biological synapses and capable of emulating various synaptic features can be used as neuromorphic hardware. In this work, we introduce and experimentally demonstrate an electronic neuron circuit capable of interacting with ionic, soft-matter memristors. These memristors are proven to exhibit short-term plasticity, especially paired-pulse facilitation and depression found in presynaptic terminals - features that are not found in state-of-the-art solid-state memristors. We make use of these features for applications in online learning by developing a synapse-neuron circuit which implements spike-rate-dependent plasticity (SRDP) as a learning function.

Weiss, Ryan↗
DOE OSTI2024

Fast Room-Temperature Mg-Ion Conduction in Clay-Like Halide Glassy Electrolytes

The discovery of mechanically soft solid-state materials with fast Mg-ion conduction is crucial for the development of solid-state magnesium batteries. In this paper, novel magnesium gallium halide compounds are reported that achieve high ionic conductivity of 0.47 mS cm -1 at room temperature. These Mg-ion conductors obtained by ball milling Mg and Ga salts exhibit clay-like mechanical properties, enabling intimate contact at the electrode–electrolyte interface during battery cycling. With a combination of experimental and computational analysis, this study identifies that the soft-clay formation is induced by partial anion exchange during milling. This partial anion exchange creates undercoordinated magnesium ions in a chlorine-rich environment, yielding fast Mg-ion conduction. This work demonstrates the potential of clay-like halide electrolytes for all-solid-state magnesium batteries, with possible further extension to other multivalent battery systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The Energy-Energy Correlation in the back-to-back limit at N 3 LO and N 3 LL'

We present the analytic formula for the Energy-Energy Correlation (EEC) in electron-positron annihilation computed in perturbative QCD to next-to-next-to-next-to-leading order (N 3 LO) in the back-to-back limit. In particular, we consider the EEC arising from the annihilation of an electron-positron pair into a virtual photon as well as a Higgs boson and their subsequent inclusive decay into hadrons. Our computation is based on a factorization theorem of the EEC formulated within Soft-Collinear Effective Theory (SCET) for the back-to-back limit. We obtain the last missing ingredient for our computation — the jet function — from a recent calculation of the transverse-momentum dependent fragmentation function (TMDFF) at N 3 LO. We combine the newly obtained N 3 LO jet function with the well known hard and soft function to predict the EEC in the back-to-back limit. The leading transcendental contribution of our analytic formula agrees with previously obtained results in N = 4 supersymmetric Yang-Mills theory. We obtain the N = 2 Mellin moment of the bulk region of the EEC using momentum sum rules. Finally, we obtain the first resummation of the EEC in the back-to-back limit at N 3 LL' accuracy, resulting in a factor of ~ 4 reduction of uncertainties in the peak region compared to N 3 LL predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Robust optimization for intensity-modulated proton therapy with soft spot sensitivity regularization

In this work, we developed a novel computationally efficient robust optimization method for IMPT. The robustness is calculated as the spot sensitivity to both range and shift perturbations. The dose fidelity term is then regularized by the sensitivity term for the flexibility and trade-off between the dosimetry and the robustness. In the stress test, SenR is more resilient to unexpected uncertainties. These advantages in combination with its fast computation time make it a viable candidate for clinical IMPT planning.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Soft integrals and soft anomalous dimensions at $\mathrm{N^3LO}$ and beyond

We calculate soft phase-space and loop master integrals for the computation of color-singlet cross sections through N 3 LO in perturbative QCD. Our results are functions of homogeneous transcendental weight and include the first nine terms in the expansion in the dimensional regulator ϵ. We discuss the application of our results to the computation of deeply-inelastic scattering and e + e - annihilation processes. We use these results to compute the perturbative coefficient functions for the Drell-Yan and gluon-fusion Higgs boson production cross sections to higher orders in ϵ through N 3 LO in QCD in the limit where only soft partons are produced on top of the colorless final state. Furthermore, we extract the anomalous dimension of the inclusive threshold soft function and of the N-Jettiness beam and jet functions to N 4 LO in perturbative QCD.

higher-order perturbative calculations↗
DOE OSTI2017

Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics

We introduce the “tensor-train split-operator Fourier transform” (TT-SOFT) method for simulations of multidimensional nonadiabatic quantum dynamics. TT-SOFT is essentially the grid-based SOFT method implemented in dynamically adaptive tensor-train representations. In the same spirit of all matrix product states, the tensor-train format enables the representation, propagation, and computation of observables of multidimensional wave functions in terms of the grid-based wavepacket tensor components, bypassing the need of actually computing the wave function in its full-rank tensor product grid space. We demonstrate the accuracy and efficiency of the TT-SOFT method as applied to propagation of 24-dimensional wave packets, describing the S 1 / S 2 interconversion dynamics of pyrazine after UV photoexcitation to the S 2 state. Furthermore, our results show that the TT-SOFT method is a powerful computational approach for simulations of quantum dynamics of polyatomic systems since it avoids the exponential scaling problem of full-rank grid-based representations.

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

Three-loop soft function for energetic electroweak boson production at hadron colliders

We calculate the three-loop soft function for the production of an electroweak boson (Higgs, γ , W ± , Z ) with large transverse momentum at a hadron collider. It is the first time a soft function for a three-parton process is computed at next-to-next-to-next-to-leading order (N 3 LO). As a technical novelty, we perform the calculation in terms of forward-scattering-type loop diagrams rather than evaluating phase space integrals. Our three-loop result contains color-tripole contributions and explicitly confirms predictions on the universal infrared structure of QCD scattering amplitudes with three massless parton legs. The soft function is a central ingredient in the factorized cross section for electroweak boson production near the kinematic endpoint (threshold), where the invariant mass of the recoiling hadronic radiation is small compared to its transverse momentum. Our result is required for predictions of the near-threshold cross sections at N 3 LO and for the resummation of threshold logarithms at primed next-to-next-to-next-to-leading logarithmic (N 3 LL') accuracy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Compressed sensing for phase contrast CT

Modern x-ray techniques opened the possibility to retrieve phase information. Phase-contrast computed tomography (PCCT) has the potential to significantly improve soft tissue contrast. Radiation dose, however, continues to be an issue when moving from bench to bedside. Dose reduction in this work is achieved by sparsely acquiring PCCT data. To compensate for appearing aliasing artifacts we introduce a compressed sensing (CS) reconstruction framework. We present the feasibility of CS on PCCT with numerical as well as measured phantom data. The results proof that CS compensates for under-sampling artifacts and maintains the superior soft tissue contrast and detail visibility in the reconstructed images.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Topological Data Analysis for Particulate Gels

Soft gels, formed via the self-assembly of particulate materials, exhibit intricate multiscale structures that provide them with flexibility and resilience when subjected to external stresses. Here, this work combines particle simulations and topological data analysis (TDA) to characterize the complex multiscale structure of soft gels. Our TDA analysis focuses on the use of the Euler characteristic, which is an interpretable and computationally scalable topological descriptor that is combined with filtration operations to obtain information on the geometric (local) and topological (global) structure of soft gels. We reduce the topological information obtained with TDA using principal component analysis (PCA) and show that this provides an informative low-dimensional representation of the gel structure. We use the proposed computational framework to investigate the influence of gel preparation (e.g., quench rate, volume fraction) on soft gel structure and to explore dynamic deformations that emerge under oscillatory shear in various response regimes (linear, nonlinear, and flow). Our analysis provides evidence of the existence of hierarchical structures in soft gels, which are not easily identifiable otherwise. Moreover, our analysis reveals direct correlations between topological changes of the gel structure under deformation and mechanical phenomena distinctive of gel materials, such as stiffening and yielding. In summary, we show that TDA facilitates the mathematical representation, quantification, and analysis of soft gel structures, extending traditional network analysis methods to capture both local and global organization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Soft collinear effective theory for heavy WIMP annihilation

In a large class of models for Weakly Interacting Massive Particles (WIMPs), the WIMP mass M lies far above the weak scale m W . This work identifies universal Sudakov-type logarithms ~ α log 2 (2 M/m W ) that spoil the naive convergence of perturbation theory for annihilation processes. An effective field theory (EFT) framework is presented, allowing the systematic resummation of these logarithms. Another impact of the large separation of scales is that a long-distance wavefunction distortion from electroweak boson exchange leads to observable modifications of the cross section. Careful accounting of momentum regions in the EFT allows the rigorous disentanglement of this so-called Sommerfeld enhancement from the short-distance hard annihilation process. In addition, the WIMP is described as a heavy-particle field, while the electroweak gauge bosons are treated as soft and collinear fields. Hard matching coefficients are computed at renormalization scale μ ~ 2 M , then evolved down to μ ~ m W , where electroweak symmetry breaking is incorporated and the matching onto the relevant quantum mechanical Hamiltonian is performed. The example of an SU(2) W triplet scalar dark matter candidate annihilating to line photons is used for concreteness, allowing the numerical exploration of the impact of next-to-leading order corrections and log resummation. As a result, for M ≃ 3 TeV, the resummed Sommerfeld enhanced cross section is reduced by a factor of ~ 3 with respect to the treelevel fixed order result.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Effect of Immobilization and Performance Status on Intrafraction Motion for Stereotactic Lung Radiotherapy: Analysis of 133 Patients

Purpose: To assess intrafractional geometric accuracy of lung stereotactic body radiation therapy (SBRT) patients treated with volumetric image guidance. Methods and Materials: Treatment setup accuracy was analyzed in 133 SBRT patients treated via research ethics board-approved protocols. For each fraction, a localization cone-beam computed tomography (CBCT) scan was acquired for soft-tissue registration to the internal target volume, followed by a couch adjustment for positional discrepancies greater than 3 mm, verified with a second CBCT scan. CBCT scans were also performed at intrafraction and end fraction. Patient positioning data from 2047 CBCT scans were recorded to determine systematic ({Sigma}) and random ({sigma}) uncertainties, as well as planning target volume margins. Data were further stratified and analyzed by immobilization method (evacuated cushion [n = 75], evacuated cushion plus abdominal compression [n = 33], or chest board [n = 25]) and by patients' Eastern Cooperative Oncology Group performance status (PS): 0 (n = 31), 1 (n = 70), or 2 (n = 32). Results: Using CBCT internal target volume was matched within {+-}3 mm in 16% of all fractions at localization, 89% at verification, 72% during treatment, and 69% after treatment. Planning target volume margins required to encompass residual setup errors after couch corrections (verification CBCT scans) were 4 mm, and they increased to 5 mm with target intrafraction motion (post-treatment CBCT scans). Small differences (<1 mm) in the cranial-caudal direction of target position were observed between the immobilization cohorts in the localization, verification, intrafraction, and post-treatment CBCT scans (p < 0.01). Positional drift varied according to patient PS, with the PS 1 and 2 cohorts drifting out of position by mid treatment more than the PS 0 cohort in the cranial-caudal direction (p = 0.04). Conclusions: Image guidance ensures high geometric accuracy for lung SBRT irrespective of immobilization method or PS. A 5-mm setup margin suffices to address intrafraction motion. This setup margin may be further reduced by strategies such as frequent image guidance or volumetric arc therapy to correct or limit intrafraction motion.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2025

Water-mediated ion transport in an anion exchange membrane

Water is a critical component in polyelectrolyte anion exchange membranes (AEMs). It plays a central role in ion transport in electrochemical systems. Gaining a better understanding of molecular transport and conductivity in AEMs has been challenged by the lack of a general methodology capable of capturing and connecting water dynamics, water structure, and ionic transport over time and length scales ranging from those associated with individual bond vibrations and molecular reorientations to those pertaining to macroscopic AEM performance. In this work, we use two-dimensional infrared spectroscopy and semiclassical simulations to examine how water molecules are arranged into successive solvation shells, and we explain how that structure influences the dynamics of bromide ion transport processes in polynorbornene-based materials. We find that the transition to the faster transport mechanism occurs when the reorientation of water molecules in the second solvation shell is fast, allowing a robust hydrogen bond network to form. Our findings provide molecular-level insights into AEMs with inherent transport of halide ions, and help pave the way towards a comprehensive understanding of hydroxide ion transport in AEMs.

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

Dependency of active pressure and equation of state on stiffness of wall

Autonomous motion and motility are hallmarks of active matter. Active agents, such as biological cells and synthetic colloidal particles, consume internal energy or extract energy from the environment to generate self-propulsion and locomotion. These systems are persistently out of equilibrium due to continuous energy consumption. It is known that pressure is not always a state function for generic active matter. Torque interaction between active constituents and confinement renders the pressure of the system a boundary-dependent property. The mechanical pressure of anisotropic active particles depends on their microscopic interactions with a solid wall. Using self-propelled dumbbells confined by solid walls as a model system, we perform numerical simulations to explore how variations in the wall stiffness influence the mechanical pressure of dry active matter. In contrast to previous findings, we find that mechanical pressure can be independent of the interaction of anisotropic active particles with walls, even in the presence of intrinsic torque interaction. Particularly, the dependency of pressure on the wall stiffness vanishes when the stiffness is above a critical level. In such a limit, the dynamics of dumbbells near the walls are randomized due to the large torque experienced by the dumbbells, leading to the recovery of pressure as a state variable of density.

42 ENGINEERING↗
DOE OSTI2024

New approach to QCD final-state evolution in processes with massive partons

We present an algorithm for massive parton evolution which is based on the differentially accurate simulation of soft-gluon radiation by means of a nontrivial azimuthal angle dependence of the splitting functions. The kinematics mapping is chosen such as to reflect the symmetry of the final state in soft-gluon radiation and collinear splitting processes. We compute the counterterms needed for a fully differential next-to-leading order matching and discuss the analytic structure of the parton shower in the next-to-leading logarithmic limit. We implement the new algorithm in the numerical code Alaric and present a first comparison to experimental data. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

Neutrino masses and sparticle spectra from stochastic superspace

Based on the stochastic superspace mechanism for softly breaking supersymmetry, we present improved sparticle spectra computations for the minimal model and examine extensions through R-parity violation and the type-I seesaw mechanism that incorporate nonzero neutrino masses for more realistic models. Performing the calculations to two-loop accuracy, we observe a global decrease in predicted sparticle masses. However this does not affect the generic features of the minimal model outlined in our earlier work, including the characteristic light stop mass. We find stop decay channels accessible at the LHC which can be used in combination with our predicted range for the stop mixing angle to falsify the minimal model with stochastic supersymmetry. We then introduce neutrino masses and mixings consistent with experiment by including purely trilinear R-parity violating superpotential terms, resulting in a viable stochastic superspace model absent a dark matter candidate. An alternative method for generating neutrino masses, namely, the type-I seesaw mechanism, is found only to be viable when the neutrino Yukawa coupling is small relative to the top Yukawa and the cutoff scale is large.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Polarized X-ray scattering measures molecular orientation in polymer-grafted nanoparticles

Polymer chains are attached to nanoparticle surfaces for many purposes, including altering solubility, influencing aggregation, dispersion, and even tailoring immune responses in drug delivery. The most unique structural motif of polymer-grafted nanoparticles (PGNs) is the high-density region in the corona where polymer chains are stretched under significant confinement, but orientation of these chains has never been measured because conventional nanoscale-resolved measurements lack sensitivity to polymer orientation in amorphous regions. Here, we directly measure local chain orientation in polystyrene grafted gold nanoparticles using polarized resonant soft X-ray scattering (P-RSoXS). Using a computational scattering pattern simulation approach, we measure the thickness of the anisotropic region of the corona and extent of chain orientation within it. These results demonstrate the power of P-RSoXS to discover and quantify orientational aspects of structure in amorphous soft materials and provide a framework for applying this emerging technique to more complex, chemically heterogeneous systems in the future.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Deformed $w_{1+\infty}$ Algebras in the Celestial CFT

We compute the modification of the w 1+∞ algebra of soft graviton, gluon and scalar currents in the celestial CFT due to non-minimal couplings. We find that the Jacobi identity is satisfied only when the spectrum and couplings of the theory obey certain constraints. We comment on the similarities and essential differences of this algebra to W 1+∞ .

97 MATHEMATICS AND COMPUTING↗