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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Hydration and Restructuring of Polar Polymer Interfaces: Implications in Antifouling and Responsive Materials

Manipulating polymer interfaces is crucial for understanding how structure influences function in applications spanning biofouling prevention to energy storage. Moreover, observing how polymers adapt their microscopic structure to changes in their local environment can reveal essential properties that govern their performance in such applications, providing key insights into how to design more effective interfaces. Here, in this study, a series of “grafting-from” polymer brushes with side chains varying in charge, are probed by sum frequency generation (SFG) and modeled using all-atom molecular dynamics (MD) simulations to elucidate how chemical makeup and charge mediate interfacial restructuring in dry versus hydrated states. Results show that charge, in progressing from nonpolar to cationic to zwitterionic, results in dramatic changes in interfacial structure and overall hydration. While net neutral systems, regardless of bulk phase polarity, show minimal interfacial water structuring, the cationic species exhibits strong bulk water signals from the surface potential. Meanwhile, the polymer brushes themselves restructure in water differently independent of charge, impacting the functional groups that are presented to the aqueous phase. Nonpolar and cationic species for instance undergo a change in alkyl group orientations to accommodate hydrating water molecules, whereas the zwitterionic polymer becomes completely disordered in water. Overall, the structure-based behavior trends presented herein have implications in antifouling applications and responsive material interfaces.

biointerface↗
DOE OSTI2023

Atomic dynamics in fluids: Normal mode analysis revisited

Developing microscopic understanding of the thermal properties of liquids is challenging due to their strong dynamic disorder, which prevents characterization of the atomic degrees of freedom. There have been significant research interests in the past few decades to extend the normal mode analysis for solids to instantaneous structures of liquids. However, the nature of normal modes that arise from these unstable structures is still elusive. Here, in this paper, we explore the instantaneous eigenmodes of dynamical matrices of various Lennard-Jones argon liquid and gas systems at high temperatures and show that the normal modes can be interpreted as an interpolation of T →∞ (gas) and T=0 (solid) mode descriptions. We find that normal modes become increasingly collisional and translational, recovering atomistic gaslike behavior rather than vibrational with increase in temperature, suggesting that normal modes in liquids may be described by both solidlike and gaslike modes.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1998

Electronic Properties of Carbon Nanotubes and Junctions

Metallic and semiconducting Single Wall Carbon Nanotubes (CNT) have recently been characterized using scanning tunneling microscopy (STM) and the manipulation of individual CNT has been demonstrated. These developments make the prospect of using CNT as molecular wires and possibly as electronic devices an even more interesting one. We have been modeling various electronic properties such as the density of states and the transmission coefficient of CNT wires and junctions. These studies involve first calculating the stability of junctions using molecular dynamics simulations and then calculating the electronic properties using a pi-electron tight binding Hamiltonian. We have developed the expertise to calculate the electronic properties of both finite-sized CNT and CNT systems with semi-infinite boundary conditions. In this poster, we will present an overview of some of our results. The electronic application of CNT that is most promising at this time is their use as molecular wires. The conductance can however be greatly reduced because of reflection due to defects and contacts. We have modeled the transmission through CNT in the presence of two types of defects: weak uniform disorder and strong isolated scatterers. We find that the conductance is affected in significantly different manners due to these defects Junctions of CNT have also been imaged using STM. This makes it essential to derive rules for the formation of junctions between tubes of different chirality, study their relative energies and electronic properties. We have generalized the rules for connecting two different CNT and have calculated the transmission and density of states through CNT junctions. Metallic and semiconducting CNT can be joined to form a stable junction and their current versus voltage characteristics are asymmetric. CNT are deformed by the application of external forces including interactions with a substrate or other CNT. In many experiments, these deformation are expected to occur naturally. We will present some preliminary results of our calculations of the modification of CNT electronic properties as a result of deformations.

Anantram, M. P.↗
DOE OSTI2024

Tuning the spin dynamics and magnetic phase transitions of the Cantor alloy via composition and sample processing protocols: A muon spin relaxation study

CrMnFeCoNi, also called the Cantor alloy, is a well-known high-entropy alloy whose magnetic properties have recently become a focus of attention. Here, we present a detailed muon spin relaxation study of the influence of chemical composition and sample processing protocols on the magnetic phase transitions and spin dynamics of several different Cantor alloy samples. Specific samples studied include a pristine equiatomic sample, samples with deficient and excess Mn content, and equiatomic samples magnetized in a field of 9 T or plastically deformed in pressures up to 0.5 GPa. The results confirm the sensitive dependence of the transition temperature on composition and demonstrate that post-synthesis pressure treatments cause the transition to become significantly less homogeneous throughout the sample volume. In addition, we observe critical spin dynamics in the vicinity of the transition in all samples, reminiscent of canonical spin glasses and magnetic materials with ideal continuous phase transitions. Application of an external magnetic field suppresses the critical dynamics in the Mn-deficient sample, while the equiatomic and Mn-rich samples show more robust critical dynamics. The spin-flip thermal activation energy in the paramagnetic phase increases with Mn content, ranging from 3.1⁢(3) × 10 -21 J for 0% Mn to 1.2⁢(2) × 10 -20 J for 30% Mn content. These results shed light on critical magnetic behavior in environments of extreme chemical disorder and demonstrate the tunability of spin dynamics in the Cantor alloy via chemical composition and sample processing.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Confinement and Collective Escape of Active Particles

Active matter broadly covers the dynamics of self-propelled particles. While the onset of collective behavior in homogenous active systems is relatively well understood, the effect of inhomogeneities such as obstacles and traps lacks overall clarity. Here, we study how interacting, self-propelled particles become trapped and released from a trap. We have found that captured particles aggregate into an orbiting condensate with a crystalline structure. As more particles are added, the trapped condensates escape as a whole. Our results shed light on the effects of confinement and quenched disorder in active matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Solution structures in alkali nitrates and nitrites at high concentrations

In highly concentrated electrolyte solutions, where classical models often fail, specific ion–solvent interactions dictate bulk properties. Here, in this study, we combine small-angle X-ray scattering (SAXS) and Raman spectroscopy to link molecular coordination to mesoscale structure across alkali nitrate and nitrite solutions. Our results reveal a structural hierarchy driven by cation identity in that smaller cations (Li + , Na + ) form discrete contact ion pairs, while larger cations (K + , Rb + ) promote increasingly disordered local coordination and extended solute–solvent networks. Using nitrite salts as a structural control, we confirm this organizing principle across different anion geometries. Cs + undergoes a concentration-induced transition to a uniquely ordered state, resulting in a highly structured solution. This work provides a direct, mechanistic explanation for how cation choice dictates the ‘rules’ of solution architecture, offering a predictive basis for understanding phase behavior in complex industrial and environmental systems.

Mergelsberg, Sebastian T. [Pacific Northwest Natio↗
DOE OSTI2020

Impact of the Lattice on Magnetic Properties and Possible Spin Nematicity in the S = 1 Triangular Antiferromagnet NiGa 2 S 4

NiGa 2 S 4 is a triangular lattice S = 1 system with strong two dimensionality of the lattice, actively discussed as a candidate to host spin-nematic order brought about by strong quadrupole coupling. Using Raman scattering spectroscopy we identify a phonon of E g symmetry which can modulate magnetic exchange J 1 and produce quadrupole coupling. Additionally, our Raman scattering results demonstrate a loss of local inversion symmetry on cooling, which we associate with sulfur vacancies. This will lead to disordered Dzyaloshinskii-Moriya interactions, which can prevent long-range magnetic order. Using magnetic Raman scattering response we identify 160 K as a temperature of an upturn of magnetic correlations. Here, the temperature range below 160 K, but above 50 K where antiferromagnetic correlations start to increase, is a candidate for spin-nematic regime.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural and electronic properties of the first iridium containing mixed B-site spinel oxide: Cu [ Ir 1.5 Cu 0.5 ] O 4

Geometrically frustrated systems populated with large spin-orbit coupled ions are an ideal setting for the exploration of novel exotic states of matter. In this study we present an example of iridium on a mixed B-site spinel oxide structure: Cu [ Ir 1.498 ( 2 ) Cu 0.502 ( 2 ) ] O 4 . Synchrotron XRD refinements reveal a face-centered-cubic structure with space group F d 3 ¯ m and mixed Cu-Ir site disorder within the B 2 O 4 rocksalt substructure. Electrical properties reveal a metallic state within the 50–600-K range with a Kondo effect at T < 50 K . X-ray absorption spectroscopy (XAS) measurements show a mixed Cu 1 + / 2 + and Ir 3 + / 4 + charge partitioned picture, which suggests a metallic/band description with reduced on-site Coulomb interactions. Spin-glass-like freezing is seen at T g = 49 K , and the hysteresis behavior for T > T g resembles that of a strongly frustrated magnet. DFT calculations show sizable hybridization between the Cu 3 d and Ir 5 d states with an effective mixed Ir 3 + / 4 + charge partitioned picture, supporting the electronic and XAS results.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electrical and Magnetic Properties of FeGa 3 with Antisite Disorder

We investigated the electronic and magnetic ground states of the cage compound FeGa 3 under the presence of Fe antisite disorder (namely as Fe 0.258 Ga 0.742 ) by x-ray diffraction (XRD), Mössbauer spectroscopy (MS), magnetization and electrical resistivity. Our results show that approximately 4.5 (5)% Fe antisite occupying one of the two non-equivalent Ga sites changes significantly the electronic and magnetic ground states of the pristine compound. We uncover that Fe 0.258 Ga 0.742 undergoes two magnetic transitions, T 1 ≈ 60 K and T 2 ≈ 15 K, the latter associated with the suppression of semiconducting behavior. We focus our discussion on the role that in-gap impurity states and spin disorder play across semiconducting-metal and paramagnetic-magnetic transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Emergent normal fluid in the superconducting ground state of overdoped cuprates

The microscopic mechanism for the disappearance of superconductivity in overdoped cuprates is still under heated debate. Here we use scanning tunneling spectroscopy to investigate the evolution of quasiparticle interference phenomenon in Bi 2 Sr 2 CuO 6+δ over a wide range of hole densities. We find that when the system enters the overdoped regime, a peculiar quasiparticle interference wavevector with arc-like pattern starts to emerge even at zero bias, and its intensity grows with increasing doping level. Its energy dispersion is incompatible with the octet model for d-wave superconductivity, but is highly consistent with the scattering interference of gapless normal carriers. The gapless quasiparticles are mainly located near the antinodes and are independent of temperature, consistent with the disorder scattering mechanism. We propose that a branch of normal fluid emerges from the pair-breaking scattering between flat antinodal bands in the quantum ground state, which is the primary cause for the reduction of superfluid density and suppression of superconductivity in overdoped cuprates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Planar XY magnetic glass state in the Gd 2 ScNbO 7 pyrochlore

Here a spin glass system with emergent planar ordered spin clusters is investigated. The mixed B-site pyrochlore Gd 2 ScNbO 7 has been synthesized and characterized through a variety of techniques, including x-ray diffraction, magnetic susceptibility, muon spin relaxation, heat capacity and neutron scattering. Despite a Curie–Weiss temperature of -3.93(3) K, indicating net antiferromagnetic interactions, no signs of long ranged magnetic ordering are found down to T = 0.3 K. Instead, a disordered magnetic state emerges with a small correlation length of 2.1(1) Å of single tetrahedra. A Reverse Monte Carlo analysis of the polarized neutron scattering data reveals short-range antiferromagnetic order with emergent XY spin ordering similar to the parent pyrochlore compounds. Muon spin relaxation, and AC susceptibility measurements confirm that the magnetization condenses into a glass, with 10 % of the potential entropy missing in the specific heat. This magnetic ground state is similar to what is observed in Gd 2 Sn 2 O 7 just above the ordering temperature, without the eventual long-range ordering at low temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

Electronystagmography and audio potentials in space flight

Beginning with the fourth flight of the Space Transport System (STS-4), objective measurements of inner ear function were conducted in near-zero G conditions in earth orbit. The problem of space motion sickness (SMS) was approached much like any disequilibrium problem encountered clinically. However, objective testing techniques had built-in limitations superimposed by the strict parameters inherent in each mission. An attempt was made to objectively characterize SMS, and to first ascertain whether the objective measurements indicated that this disorder was of peripheral or central origin. Electronystagmography and auditory brain stem response recordings were the primary investigative tools. One of the authors (W.E.T.) was a mission specialist on board the orbiter Challenger on the eighth shuttle mission (STS-8) and had the opportunity to make direct and personal observations regarding SMS, an opportunity which has added immeasurably to our understanding of this disorder. Except for two abnormal ENG records, which remain to be explained, the remaining ENG records and all the ABR records made in the weightless environment of space were normal.

Thornton, William E.↗
NASA NTRS2007

Simulated Microgravity Regulates Gene Transcript Profiles of 2T3 Preosteoblasts: Comparison of the Random Positioning Machine and the Rotating Wall Vessel Bioreactor

Microgravity of spaceflight induces bone loss due in part to decreased bone formation by osteoblasts. We have previously examined the microgravity-induced changes in gene expression profiles in 2T3 preosteoblasts using the Random Positioning Machine (RPM) to simulate microgravity conditions. Here, we hypothesized that exposure of preosteoblasts to an independent microgravity simulator, the Rotating Wall Vessel (RWV), induces similar changes in differentiation and gene transcript profiles, resulting in a more confined list of gravi-sensitive genes that may play a role in bone formation. In comparison to static 1g controls, exposure of 2T3 cells to RWV for 3 days inhibited alkaline phosphatase activity, a marker of differentiation, and downregulated 61 genes and upregulated 45 genes by more than two-fold as shown by microarray analysis. The microarray results were confirmed with real time PCR for downregulated genes osteomodulin, bone morphogenic protein 4 (BMP4), runx2, and parathyroid hormone receptor 1. Western blot analysis validated the expression of three downregulated genes, BMP4, peroxiredoxin IV, and osteoglycin, and one upregulated gene peroxiredoxin I. Comparison of the microarrays from the RPM and the RWV studies identified 14 gravi-sensitive genes that changed in the same direction in both systems. Further comparison of our results to a published database showing gene transcript profiles of mechanically loaded mouse tibiae revealed 16 genes upregulated by the loading that were shown to be downregulated by RWV and RPM. These mechanosensitive genes identified by the comparative studies may provide novel insights into understanding the mechanisms regulating bone formation and potential targets of countermeasure against decreased bone formation both in astronauts and in general patients with musculoskeletal disorders.

Patel, Mamta J.↗
DOE OSTI2022

An intermediate model for fitting triplet–triplet annihilation in phosphorescent organic light emitting diode materials

Triplet–triplet annihilation (TTA) is one of the primary contributors to efficiency roll-off and permanent material degradation in phosphorescent organic light-emitting diodes. Here, the two limiting case models typically used to quantify this quenching mechanism are multi-step Dexter and single-step Förster, which, respectively, assume ideal Fickian diffusion or perfect trapping of triplet excitons. For device-relevant guest doping levels (typically 5–12 vol. %), both significant diffusion of excitons and trapping due to spatial and energetic disorder exist, so neither conventional model fits experimental data well. We develop and validate an intermediate TTA model, which is a weighted average of the limiting cases of pure radiative decay (no TTA) and multi-step Dexter based TTA that returns an effective TTA rate constant and a parameter quantifying the portion of well-isolated excitons. Kinetic Monte-Carlo simulations and time-resolved photoluminescence measurements of an archetype host–guest system demonstrate that our intermediate model provides significantly improved fits with more realistic physical values, is more robust to variations in experimental conditions, and provides an analysis framework for the effects of trapping on TTA.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Multi-site reaction dynamics through multi-fragment density matrix embedding

The practical description of disordered chemical reactions, where the reactions involve multiple species at multiple sites, is presently a challenge using correlated electronic structure methods due to their high computational cost and steep scaling. Here, we describe the gradient theory of multi-fragment density matrix embedding theory, which potentially provides a minimal computational framework to model such processes at the correlated electron level. We present the derivation and implementation of the gradient theory, its validation on model systems and chemical reactions using density matrix embedding, and its application to a molecular dynamics simulation of proton transport in a small water cluster, a simple example of multi-site reaction dynamics.

Chemistry↗
DOE OSTI2025

Sliding dynamics of skyrmion molecular crystals

Using both atomistic and particle-based simulations, we investigate the current-driven dynamics of skyrmions on two-dimensional periodic substrates when there are multiple skyrmions per substrate minimum. At zero drive, the system forms pinned skyrmion molecular crystal states consisting of dimers, trimers, or dimer-trimer mixtures that have both positional and orientational order. On a square substrate lattice, the motion above depinning occurs via a running soliton that travels completely transverse to the applied current. This motion is generated by a torque from the Magnus force, which rotates the n-mer states perpendicular to the applied current. At higher drives, the flow becomes disordered while the Hall angle diminishes and gradually approaches the intrinsic value. In some cases, we also find directional locking where the Hall angle becomes locked to certain symmetry directions of the substrate over a range of currents. The transitions into and out of directionally locked states are accompanied by negative differential mobility in which the net velocity decreases as the drive increases. In conclusion, on a triangular substrate, we find no transverse mobility effects, but still observe directionally locked motion.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nanodiamonds in Advancing Biomedical Sciences

Nanodiamonds (NDs), tetrahedral carbon frameworks with size ranging from 1 to 100 nanometers, have gained growing attention in recent years due to their distinct optical, thermal, and mechanical properties compared to other carbon nanomaterials (e.g., graphene, carbon nanotubes, carbon dots). Combined with a high surface-to-volume ratio and tunable and chemically versatile surfaces, these support broad applications across catalysis, electronics, and life sciences. Moreover, the biocompatible characteristics of NDs enable their controllable interfacial interactions with biological systems, positioning them as excellent candidates for advancing cutting-edge biomedical sciences, particularly through the engineering of efficient material-biointerfaces that facilitate optimal interactions with biological systems. Among various forms of NDs, fluorescent nanodiamonds (FNDs) have emerged as some of the most impactful and rapidly advancing materials, demonstrating strong potential in ultrasensitive spin-enhanced bioimaging, high-precision biosensing, traceable drug delivery, and quantum-enabled biomedical technologies. This Perspective introduces the key principles underlying NDs and FNDs, including their structural properties, synthesis methods, and surface functionalization strategies. It also highlights emerging biomedical applications of NDs and FNDs, with particular emphasis on neurological disorders. Last, the article discusses current challenges in advancing NDs as a multifunctional platform for neural therapies with translational potential toward clinical trials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Out-of-time ordered correlation functions for the localized 𝑓 electrons in the Falicov-Kimball model

We provide an exact evaluation of the out-of-time correlation (OTOC) functions for the localized 𝑓-particle states in the Falicov-Kimball model within dynamical mean-field theory. Different regimes of quantum chaos and quantum scrambling are distinguished by the winding numbers of the block Toeplitz matrices used in the calculation. The similarities of these fermionic OTOCs and their logarithmic derivatives for time evolution with the OTOCs for quantum spin models with disorder are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗