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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Two-component dynamics in supercritical $\text {CO}_2$ from inelastic X-ray scattering

Supercritical fluids are characterized by unique thermodynamic properties. One of these properties is the existence of two-component dynamics that is associated with distinct low-frequency and high-frequency vibrational responses of the fluid. However, the origin of this behavior remains unknown. By combining inelastic X-ray scattering and molecular dynamics simulations, we show that this behavior can be connected to density heterogeneities arising from molecular clusters. Analyses of measurements and molecular trajectories suggest that the two-component dynamics emerges due to distinct momentum fluctuations of clustered and unbound molecules. This connection between clusters and two-component dynamics highlights the importance of molecular-structural heterogeneities in supercritical fluids, colloids, and condensed-matter systems.

biophysics↗
DOE OSTI2024

17 O NMR Spectroscopy Reveals CO 2 Speciation and Dynamics in Hydroxide-Based Carbon Capture Materials

Carbon dioxide capture technologies are set to play a vital role in mitigating the current climate crisis. Solid-state 17 O NMR spectroscopy can provide key mechanistic insights that are crucial to effective sorbent development. In this work, we present the fundamental aspects and complexities for the study of hydroxide-based CO 2 capture systems by 17 O NMR. We perform static density functional theory (DFT) NMR calculations to assign peaks for general hydroxide CO 2 capture products, finding that 17 O NMR can readily distinguish bicarbonate, carbonate and water species. However, in application to CO 2 binding in two test case hydroxide-functionalised metal-organic frameworks (MOFs) – MFU-4l and KHCO 3 -cyclodextrin-MOF, we find that a dynamic treatment is necessary to obtain agreement between computational and experimental spectra. We therefore introduce a workflow that leverages machine-learning force fields to capture dynamics across multiple chemical exchange regimes, providing a significant improvement on static DFT predictions. In MFU-4l, we parameterise a two-component dynamic motion of the bicarbonate motif involving a rapid carbonyl seesaw motion and intermediate hydroxyl proton hopping. For KHCO 3 -CD-MOF, we combined experimental and modelling approaches to propose a new mixed carbonate-bicarbonate binding mechanism and thus, we open new avenues for the study and modelling of hydroxide-based CO 2 capture materials by 17 O NMR.

NMR spectroscopy↗
DOE OSTI2025

Mapping in situ the assembly and dynamics in aqueous supramolecular polymers

Supramolecular polymers, bonded through directional non-covalent interactions, closely mimic dynamic behaviors of biological nanofibers. However, the complexity of assembly pathways makes it highly challenging to unravel the nature of supramolecular dynamics in aqueous environments. Here we introduce a precise combinatorial titration methodology to probe in situ the assembly of peptide amphiphiles (PAs). This approach reveals a binary assembly mechanism governed by equilibrium between spheroidal micelles and β-sheet polymers. Weakening hydrogen bonding shifts the equilibrium towards micelles and decreases the internal structural order of filamentous polymers, promoting supramolecular dynamics. Extending this methodology to two-component copolymerization systems, we find a surprising tendency to form blocky nanostructures with reduced internal phase separation as the mismatch in peptide sequence decreases. Interestingly, while well-mixed copolymers acquire different dynamics, mismatched ones retain the characteristic supramolecular motion of their homopolymer counterparts. These critical insights into supramolecular dynamics offer strategies to tailor the dynamic functions of supramolecular nanomaterials.

Molecular self-assembly↗
DOE OSTI2026

Harnessing Heterologous Bacterial Two-Component Systems as Biosensors to Address Challenges in Fermentation Scale-Up

Scaling up bacterial fermentation from bench to industrial scale often results in unpredictable performance losses, possibly in part due to changes in microenvironmental conditions such as pH. To investigate this, we developed a suite of pH-sensitive biosensors from bacterial two-component systems (TCSs) that provide a dynamic, fluorescent readout in response to extracellular pH changes. TCSs consist of a periplasmic sensor histidine kinase (HK) that, in response to an extracellular stimulus, autophosphorylates intracellularly and subsequently transfers the phosphate to a cognate response regulator (RR) that modulates transcription of target genes. We utilized three pH-responsive TCSs (referred to here as CVJ1, CVJ30, and CVJ79) and linked their output to GFP. This was achieved by placing the RR promoter upstream of GFP or by constructing a chimeric RR composed of the native receiver domain and the DNA-binding domain of another well-characterized RR with a defined promoter. All components - HK, RR (native or chimeric), and GFP under its corresponding promoter - were cloned into a broad-host-range plasmid. Sensors were validated in Escherichia coli and Pseudomonas putida, including the muconic acid-producing strain P. putida TL207. All three biosensors successfully reported pH, with fluorescence (normalized to optical density) correlating strongly with media pH. Among the native sensors, CVJ79 showed the most robust performance while CVJ1 also performed best in its native form; CVJ30 exhibited improved functionality as a chimera, suggesting that modular RR design can enhance compatibility in some heterologous hosts. Further, CVJ79 was activated by alkaline conditions, while CVJ30 responded to acidic environments. Notably, CVJ1 was induced by high pH in wild-type E. coli and P. putida, but low pH in TL207. The observed differences in sensor activation between strains - particularly the divergent response of CVJ1 - suggest that host-specific regulatory pathways may influence how cells perceive and adapt to pH stress. Moving forward, these biosensors can be used to guide the rational design of more robust strains, optimize process conditions in real time, and inform strategies to minimize physiological heterogeneity during scale-up. Integrating these tools into high-throughput screening and bioreactors will be a key step toward improving predictability and performance in industrial bioprocesses.

09 BIOMASS FUELS↗
DOE OSTI2025

Tunable and Degradable Dynamic Thermosets from Compatibilized Polyhydroxyalkanoate Blends

Polyhydroxyalkanoates (PHAs) are versatile, biobased polyesters that are often targeted for use as degradable thermoplastic replacements for polyolefins. Given the substantial chemical diversity of PHA, their potential as cross-linked polymers could also enable similar platforms for reversible, degradable thermosets. In this work, we genetically engineered Pseudomonas putida KT2440 to synthesize poly(3-hydroxybutyrate-co-3-hydroxyundecenoate) (PHBU), which contains both 3-hydroxybutyrate and unsaturated 3-hydroxyundecenoate components. To reduce the brittleness of this polymer, we physically blended PHBU with the soft copolymer poly(3-hydroxydecanonate-co-3-hydroxyundecenoate) in mass ratios of 1:3, 1:1, and 3:1. Upon observing varying degrees of immiscibility by scanning electron microscopy, we installed dynamic boronic ester cross-links via thiol–ene click chemistry, which resulted in compatibilized dynamic thermoset blends ranging in hard, medium, and soft rubber or elastomer thermomechanical profiles. These dynamic thermoset blends were subjected to controlled biological degradation experiments in freshwater conditions, achieving timely mass loss despite the cross-linked architectures. Overall, this work highlights a two-component platform for the production of degradable and reprocessable dynamic thermoset blends suitable for several classes of cross-linked polymer technologies from tailored, biological PHA copolymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Plasma hydrodynamics from mean force kinetic theory

Mean force kinetic theory is used to evaluate the electrical conductivity, thermal conductivity, electrothermal coefficient, thermoelectric coefficient, and shear viscosity of a two-component plasma. The results are compared with molecular dynamics simulations. These simulations are made possible by assuming a repulsive Coulomb force for all interactions. Good agreement is found for all coefficients up to a Coulomb coupling strength of Γ ≈ 20. This is over 100-times larger than the coupling strength at which traditional theories break down. It is concluded that mean force kinetic theory is a promising framework for extending hydrodynamics to dense plasmas.

Electrical conductivity↗
DOE OSTI2026

Molecular dynamics simulation of hydrodynamic transport coefficients in plasmas

Molecular dynamics simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient, thermoelectric coefficient, and shear viscosity are computed using the Green–Kubo formalism over a broad range of Coulomb coupling strength, 0.01 ≤ Γ ≤ 140. Emphasis is placed on testing standard results of the Chapman–Enskog solution in the weakly coupled regime (Γ ≪ 1) using these first-principles simulations. As expected, the results show good agreement for Γ ≲ 0.1. However, this agreement is only possible if careful attention is paid to the definitions of linear constitutive relations in each of the theoretical models, a point that is often overlooked. For example, the standard Green–Kubo expression for thermal conductivity is a linear combination of thermal conductivity, electrothermal, and thermoelectric coefficients computed in the Chapman–Enskog formalism. Meaningful results for electrical conductivity are obtained over the full range of coupling strengths explored, but it is shown that potential and virial components of the other transport coefficients diverge in the strongly coupled regime (Γ ≫ 1). In this regime, only the kinetic components of the transport coefficients are meaningful for a classical plasma.

Electrical conductivity↗
NASA NTRS1967

Dynamical friction.

Chandrasekhar dynamical friction theory for star in cluster adapted to Fokker-Plank electron in two-component plasma theory and including multiple encounters

STAR CLUSTER↗
DOE OSTI2025

Structural and Dynamical Insights into the Formation Process of a Cross-Linked Polymer Network in Acrylic Adhesives During Thermal Curing

Many modern adhesives, sealants, and coatings rely on the controlled transition from a liquid to a solid state by forming a three-dimensional cross-linked polymer network, often referred to as curing. The curing process, which is initiated by the mixing of reactive components or an external trigger, defines the structure of a network and further controls the final mechanical properties of cured materials. However, the curing mechanism is not fully understood yet due to the lack of experimental tools capable of directly probing the structure and dynamics of a network over relevant time- and length scales. Here, in this paper, we report the curing process of a commercial two-component methyl methacrylate (MMA) adhesive using in operando X-ray photon correlation spectroscopy (XPCS), a method that closely simulates the target manufacturing environment of the adhesive. The results are then integrated with those obtained by rheology, differential scanning calorimetry (DSC), and transmission electron microscopy to establish the structure–dynamics–process–property relationship. The XPCS results identify four distinct stages in the curing process after the mixing, extrusion, and deposition of the acrylic adhesive: (i) At a cure time (or “aging time”, t age ) of less than 1 min, nanodomains of polymerized MMA are formed within a liquid monomeric MMA matrix. The average size is several nm and remains constant over t age , while the dynamics of the nanodomains are slowed down with t age due to an increase in the viscosity of the MMA matrix. (ii) After t age > 1 min, the size of the nanodomains increases with t age until the gel point (= 6.3 min after mixing as determined by rheology). The dynamics of the nanodomains also increase due to the heat generated by the exothermic reaction. (iii) At the gel point, the nanodomains begin to interconnect each other, resulting in a network structure with a characteristic length of about 100 nm. This characteristic network size does not change for the rest of the curing process up to t age = 500 min. The dynamics of the network structure, however, show a rapid slowing down with t age up to t age ≈ 12 min, corresponding to the onset of vitrification (as determined by rheology). (iv) At t age > 12 min, when the DSC and rheology data can no longer provide meaningful information, the XPCS data show a further slowing down of the network dynamics associated with vitrification. Our results provide rich and complex insights into the physics and material design of thermosets in commercially relevant processes, which are essential for future industrial applications.

36 MATERIALS SCIENCE↗
NASA NTRS1972

On the exospheric temperature of hydrogen-dominated planetary atmospheres.

Results of studies of hydrogen-dominated atmospheres in which exospheric temperatures were calculated to estimate the evaporative loss rates of the constituents. Expressions are given for the exospheric temperature of a two-component diffusive equilibrium model which consists of a lighter molecule dominating the thermosphere and absorbing solar EUV, and a heavier constituent providing radiative cooling in the vicinity of the mesopause. The model approximates well the assumed atmospheres, but the resulting expressions may have wider application. The dynamics of an expanding atmosphere are discussed. A three-dimensional outflow against the back pressure of the solar wind may be configured like a comet's tail.

Gross, S. H.↗
DOE OSTI2026

Measurement of fifth- and sixth-order fluctuations of (net-)proton number in Au + Au collisions from phase II of the beam energy scan program at RHIC

We report high-statistics measurements of fifth- and sixth-order factorial cumulants and cumulant ratios of (net-)proton multiplicity distributions in Au+Au collisions at $\sqrt{s_{NN}}$ = 7.7–27GeV, using data from the STAR experiment collected during the Beam Energy Scan Phase II at RHIC. Protons and antiprotons are identified at midrapidity (|𝑦| < 0.5) with transverse momentum 0.4 < 𝑝 𝑇 < 2.0GeV/𝑐. The proton factorial cumulants 𝜅 4 , 𝜅 5 , and 𝜅 6 increase with order but exhibit no sign alternation within current uncertainties, offering no evidence for a two-component structure in the proton multiplicity distribution, as might be expected near a first-order phase transition. The cumulant ratios 𝐶 5 /𝐶 1 and 𝐶 6 /𝐶 2 fluctuate around zero in collisions at 0–40% centrality. The results are consistent with both the negative predictions from lattice QCD and the positive trends obtained from the ultrarelativistic quantum molecular dynamics (UrQMD) model. At $\sqrt{s_{NN}}$ ≳ 27GeV, the 𝐶 4 /𝐶 2 and 𝐶 5 /𝐶 1 results are compatible with predictions from lattice QCD, functional renormalization group (FRG), and hadron resonance gas (HRG) models, while UrQMD describes the data better at lower energies. Here, these measurements place constraints on baryon number fluctuations and offer valuable insights into the QCD phase structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Quantum Ornstein-Zernike theory for two-temperature two-component plasmas

Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. In this state, density functional theory molecular dynamic simulation is the state of the art for modeling bulk material properties. We construct a statistical mechanics model for the two temperature limit that is theoretically consistent with the molecular dynamics method. We proceed to derive the electron-ion multi-temperature quantum Ornstein-Zernike equations for the first time. This allows the construction of a two-temperature two-component plasma model using the average atom from which we can compute bulk material properties at a fraction of the computation time of the two-temperature density functional theory simulation. The accuracy of the model is benchmarked against ion pair correlation and self-diffusion results from ab initio simulation. Here, we proceed to compute the viscosity and ion thermal conductivity as a function of both ion and electron temperature.

Ab initio molecular dynamics↗
DOE OSTI2025

Spectroscopic investigation of cation effects in U(VI)-NO3- complexation in aqueous solutions

Understanding and manipulating uranyl speciation in aqueous solutions is critical for advancing chemical separation, sensing, and understanding environmental transport of uranyl. We report on the significant enhancement in the complexation of uranyl with nitrate in aqueous solutions containing quaternary ammonium cations leading to the formation of anionic complexes. We base this on the comparative study of the effect of monovalent cations (Na+, Li+, NH4+, and N(CH3)4+) on the complexation equilibria of uranyl-nitrate in solutions, probed by time-resolved laser induced fluorescence spectroscopy (TRLFS). Lifetime-corrected spectra, obtained by extrapolating the time-resolved spectra to t = 0, were used to study speciation to mitigate the effects of variations in the fluorescence lifetimes that depend on extraneous factors such as dynamic quenching. We demonstrate that the lifetime-corrected spectra can be used to determine uranyl speciation in aqueous solutions where the mono-nitrate complex forms, and in acetonitrile with N(CH3)4NO3 where di-nitrate and tris-nitrato species are formed. Aqueous solutions containing N(CH3)4+ are shown to promote the formation of higher complexes of uranyl compared to other inorganic nitrate salts based on the higher redshift in the spectra, poor fits to the two-component model, and the higher apparent formation constants. Comparing the trends in uranyl speciation in the presence of N(CH3)4+ in aqueous and acetonitrile solutions, it is proposed that the quaternary ammonium cations (quats) promote the formation of anionic complexes of uranyl by the ion-association mechanism. These results provide a basis for designing quat-assisted separation systems that target anionic actinide species in aqueous solutions.

Nayak, Srikanth (ORCID:0000000302135796)↗
DOE OSTI2025

Emerging supersolidity in photonic-crystal polariton condensates

A supersolid is a counter-intuitive phase of matter in which its constituent particles are arranged into a crystalline structure, yet they are free to flow without friction. This requires the particles to share a global macroscopic phase while being able to reduce their total energy by spontaneous, spatial self-organization. The existence of the supersolid phase of matter was speculated more than 50 years ago1, 2, 3–4. However, only recently has there been convincing experimental evidence, mainly using ultracold atomic Bose–Einstein condensates (BECs) coupled to electromagnetic fields. There, various guises of the supersolid were created using atoms coupled to high-finesse cavities5,6, with large magnetic dipole moments7, 8, 9, 10, 11, 12–13, and spin–orbit-coupled, two-component systems showing stripe phases14, 15–16. Here we provide experimental evidence of a new implementation of the supersolid phase in a driven-dissipative, non-equilibrium context based on exciton–polaritons condensed in a topologically non-trivial, bound state in the continuum (BiC) with exceptionally low losses, realized in a photonic-crystal waveguide. We measure the density modulation of the polaritonic state indicating the breaking of translational symmetry with a precision of several parts in a thousand. Direct access to the phase of the wavefunction allows us to also measure the local coherence of the supersolid. We demonstrate the potential of our synthetic photonic material to host phonon dynamics and a multimode excitation spectrum.

Trypogeorgos, Dimitrios↗
DOE OSTI2025

Investigation of design principles for metal-binding and conductive protein assemblies

Throughout the lifetime of this initiative, including renewals, we focused on understanding the fundamental principles of protein-protein interface design that enable predictable and modular spatial and kinetic control of multi-component protein self-assembly in 1D, 2D, and 3D, including the interface with inorganic materials, small molecules, and metal ions. We designed individual protein components that bind specific metal ions, including REEs and transport ions across lipid membranes. We created helical 1D filaments of repeating units with programmed periodicity, pitch, and multi-component environmentally responsive self-assembling protein fibers. We showed that these filaments reversibly assemble and disassemble under specific pH conditions and created end-specific caps that independently tune the balance of attachment and detachment rates at each terminus of the filament. Using similar filaments, we succeeded in binding arrays of heme and chlorophyll molecules and assembling patterned helical coatings around carbon nanotubes in efforts to create de novo conductive nanowires. By arraying REE binding sites in a large circular tandem array with a repeat protein-based cyclic oligomer, we created a molecular scaffold for superradiance and paramagnetic quantum sensing. We created a range of one-component and two-component self-assembling 2D arrays and showed that when designed to engage cell receptors, these arrays can control cell behavior from outside the cell signal to inside the cell. We designed helical repeat proteins with variable lengths displaying charged residues in a pattern matched to the cation lattice of mica. achieved a range of ordered states with an epitaxial match to the underlying crystal lattice. We further applied the learned principles of protein-induced biomineralization to design proteins with an interface lattice matching CaCO 3 and guide the formation of specific crystal forms of CaCO 3 from solution, a significant advance toward the global need to manage carbon. In all cases of mineral lattice matching and biomineralization, we followed assembly using molecularly resolved in situ AFM imaging and extracted information about assembly pathways and energetics, applying deep learning to quantify the dynamics of protein self-organization. We developed techniques for using dynamic metal-dependent interfaces on protein nanopores for discriminatively sensing dilute REEs in solution and demonstrated the use of strong metal-binding interfaces to drive nanocage disassembly for conditional nanocompartmentalization applications. This grant supported 11 people, including Asim Bera, Evans Brackenbrough, Andrew Borst, Nikita Hanikel, Timothy Huddy, Emily Joyce, Alex Young-Seug Kang, Ryan Kibler, Joshua Morris Lubner, Harley Pyles, and Shuai Zhang. The research effort culminated in the production of published papers and theses. Electronic Thesis/Dissertation are distributed by ProQuest/UMI Dissertation Publishing and made available on an open access basis through UW Libraries ResearchWorks Service.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Multimode turbulent flow measurements using magnetic resonance imaging- and laser-based techniques and computational fluid dynamics simulations

We studied the flow field characteristics of a turbulent flow over a regularized cube array with a perpendicular injection flow through the floor between the second and third cubical elements, representing the complex flow interactions of a 3D jet and the wake flows behind cubical obstacles. Four different experimental measurements were performed: two magnetic resonance imaging-based measurements for three-dimensional three-component velocity (MRV) and concentration (MRC) and two laser-based techniques, particle image velocimetry (PIV) and planar laser-induced fluorescence (PLIF), for two-dimensional two-component velocity and concentration measurement, respectively. The mainstream Reynolds number is Re = 15 000⁠, based on the primary inlet velocity U m and channel height D H ⁠, whereas the injector Reynolds number is Re j = 3400⁠, based on the injector velocity U j and the injector's exit width D j ⁠. Numerical simulations were performed for the studied flow configuration of turbulent flow over a regularized cube array using Reynolds-averaged Navier–Stokes (RANS) and large-eddy simulation (LES) approaches. Results obtained from experimental measurements—including MRV, MRC, PIV, and PLIF—as well as RANS and LES simulations are discussed and compared along several horizontal and vertical planes of the studied configuration. In addition, 3D turbulent flow structures, such as leading-edge vortex, horseshoe vortex, and jet shear-layer vortex, and the isosurfaces of scalar concentration successfully revealed by MRV and MRC techniques were found to be in very good agreement with those 3D features extracted from RANS and LES simulations. In conclusion, the high-resolution experimental and numerical database obtained from this study could be useful for validation and verification of numerical codes.

Computational fluid dynamics↗
NASA NTRS1972

A two component model of the diurnal variations in the thermospheric composition

A self-consistent, two-dimensional, two-component diffusion model is presented to describe the diurnal component of thermosphere dynamics. In the regions where oxygen and helium are the minor constituents, diffusion is shown to increase the amplitudes of these constituents and to advance the times of their diurnal maxima by several hours with respect to the gas temperature and the major species. Both effects are in basic agreement with satellite observations. The diffusion process is relatively insignificant for temperature, total mass density, and wind fields. The magnitude of the temperature-density phase delay is discussed with respect to its dependence on the electron density distribution.

Mayr, H. G.↗