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Results for “MOLECULAR INTERACTION”

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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

A low Earth orbit molecular beam space simulation facility

A brief synopsis of the low Earth orbit (LEO) satellite environment is presented including neutral and ionic species. Two ground based atomic and molecular beam instruments are described which are capable of simulating the interaction of spacecraft surfaces with the LEO environment and detecting the results of these interactions. The first detects mass spectrometrically low level fluxes of reactively and nonreactively surface scattered species as a function of scattering angle and velocity while the second ultrahigh velocity (UHV) molecular beam, laser induced fluorescence apparatus is capable of measuring chemiluminescence produced by either gas phase or gas-surface interactions. A number of proposed experiments are described.

Cross, J. B.↗
DOE OSTI2024

Effect of helium bubbles on the mobility of edge dislocations in copper

Abstract Helium bubbles can form in materials upon exposure to irradiation. It is well known that the presence of helium bubbles can cause changes in the mechanical behavior of materials. To improve the lifetime of nuclear components, it is important to understand deformation mechanisms in helium-containing materials. In this work, we investigate the interactions between edge dislocations and helium bubbles in copper using molecular dynamics (MD) simulations. We focus on the effect of helium bubble pressure (equivalently, the helium-to-vacancy ratio) on the obstacle strength of helium bubbles and their interaction with dislocations. Our simulations predict significant differences in the interaction mechanisms as a function of helium bubble pressure. Specifically, bubbles with high internal pressure are found to exhibit weaker obstacle strength as compared to low-pressure bubbles of the same size due to the formation of super-jogs in the dislocation. Activation energies and rate constants extracted from the MD data confirm this transition in mechanism and enable upscaling of these phenomena to higher length-scale models.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Lanthanide transport in angstrom-scale MoS 2 -based two-dimensional channels

Rare earth elements (REEs), critical to modern industry, are difficult to separate and purify, given their similar physicochemical properties originating from the lanthanide contraction. Here, we systematically study the transport of lanthanide ions (Ln 3+ ) in artificially confined angstrom-scale two-dimensional channels using MoS 2 -based building blocks in an aqueous environment. The results show that the uptake and permeability of Ln 3+ assume a well-defined volcano shape peaked at Sm 3+ . This transport behavior is rooted from the tradeoff between the barrier for dehydration and the strength of interactions of lanthanide ions in the confinement channels, reminiscent of the Sabatier principle. Molecular dynamics simulations reveal that Sm 3+ , with moderate hydration free energy and intermediate affinity for channel interaction, exhibit the smallest dehydration degree, consequently resulting in the highest permeability. Our work not only highlights the distinct mass transport properties under extreme confinement but also demonstrates the potential of dialing confinement dimension and chemistry for greener REEs separation.

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

Phase field dislocation dynamics formulation coupled with Fourier based micromechanics solver and its application to grain boundary–dislocation interactions

A new phase field dislocation dynamics (PFDD) formulation for homogeneous and heterogeneous materials is presented, which couples micromechanical solvers and the time-dependent Ginzburg–Landau equation. The strain fields are obtained from the micromechanical solver by solving the Lippmann–Schwinger equation and then used to define energy terms to model the evolution of the dislocations. Grain boundary (GB)–dislocation interactions are studied using the coupled PFDD formulation and by describing GBs as inclusions. GB energy and stiffness tensors are computed from molecular statics simulations, and a newly proposed lattice energy term that is dependent on the GB energy is considered in the calculations. Interaction of a screw dislocation with minimum energy and metastable states of low and high angle ⟨110⟩ symmetric tilt grain boundaries are studied. We show good agreement between predictions from our PFDD formulation and molecular dynamics simulations of grain boundary–dislocation interactions.

36 MATERIALS SCIENCE↗
NASA NTRS2001

A Model for Macromolecular Crystallization

Macromolecular crystallization is a complex process. involving a system which typically has 5 or more components (macromolecule, water, buffer + counter ion, and precipitant). Whereas small molecules have only several well defined contacts in the crystal lattice, macromolecules generally have 10's or even 100's of contacts between molecules. These can range from hydrogen bonds (direct or water-mediated), through van der Waals, hydrophobic, salt bridges, and ion-mediated contacts. The latter interactions are stronger and require some specificity in the molecular alignment, while the others are weaker, more prevalent, and more promiscuous, i.e., can often be readily broken and reformed between other sites. Formation of a consistent, ordered, 3D structure may be impossible in the absence of any or presence of too many strong interactions. Further complicating the process is the inherent structural asymmetry of monomeric single chain macromolecules. The process of crystal nucleation and growth involves the ordered assembly of growth units into a defined 3D lattice. We suggest that for many macromolecules, particularly those that are monomeric, this involves a preliminary solution-phase assembly process into a growth unit having some symmetry prior to addition to the lattice, recapitulating the initial stages of the nucleation process. If this model is correct then fluids and crystal growth models assuming a strictly monodisperse nutrient solution need to be revised. Experimental evidence, based upon face growth rate, AFM, and fluorescence energy transfer data, for a postulated model of the nucleation of tetragonal lysozyme crystals and how it transitions into crystal growth will be presented.

Pusey, Marc L.↗
NASA NTRS1988

The evolution of the system of globular clusters

The physical processes affecting the evolution of the system of globular clusters are reviewed. Aspects of internal structure evolution discussed include evaporation, core collapse, expansion, tidal shocks, and interaction with other massive components of the Galaxy such as black holes, molecular clouds, and other clusters. The evolution of orbital parameters is examined, including dynamical friction, scattering by massive subcomponents, and interactions with nearby systems. In addition, an overview of the system evolution is presented.

Ostriker, Jeremiah P.↗
NASA NTRS2002

A Model for Tetragonal Lysozyme Crystal Nucleation and Growth

Macromolecular crystallization is a complex process, involving a system that typically has 5 or more components (macromolecule, water, buffer + counter ion, and precipitant). Whereas small molecules have only a few contacts in the crystal lattice, macromolecules generally have 10's or even 100's of contacts between molecules. These can range from hydrogen bonds (direct or water-mediated), through van der Waals, hydrophobic, salt bridges, and ion-mediated contacts. The latter interactions are stronger and require some specificity in the molecular alignment, while the others are weaker, more prevalent, and more promiscuous, i.e., can be readily broken and reformed between other sites. Formation of a consistent, ordered, 3D structure may be difficult or impossible in the absence of any or presence of too many strong interactions. Further complicating the process is the inherent structural asymmetry of monomeric (single chain) macromolecules. The process of crystal nucleation and growth involves the ordered assembly of growth units into a defined 3D lattice. We suggest that for many macromolecules, particularly those that are monomeric, this involves a preliminary solution-phase assembly process into a growth unit having some symmetry prior to addition to the lattice, recapitulating the initial stages of the nucleation process. If this model is correct then fluids and crystal growth models assuming a strictly monodisperse nutrient solution need to be revised. This model has been developed from experimental evidence based upon face growth rate, AFM, and fluorescence energy transfer data for the nucleation and growth of tetragonal lysozyme crystals.

Pusey, Marc L.↗
DOE OSTI2024

Electroweak Nuclear Properties from Single Molecular Ions in a Penning Trap

Here, we present a novel technique to probe electroweak nuclear properties by measuring parity violation (PV) in single molecular ions in a Penning trap. The trap’s strong magnetic field Zeeman shifts opposite-parity rotational and hyperfine molecular states into near degeneracy. The weak interaction-induced mixing between these degenerate states can be larger than in atoms by more than 12 orders of magnitude, thereby vastly amplifying PV effects. The single molecule sensitivity would be suitable for applications to nuclei across the nuclear chart, including rare and unstable nuclei.

electronic structure of atoms & molecules↗
DOE OSTI2024

Axial H-Bonding Solvent Controls Inhomogeneous Spectral Broadening, While Peripheral H-Bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol

The dynamics of the nuclei of both a chromophore and its condensed-phase environment control many spectral features, including the vibronic and inhomogeneous broadening present in spectral line shapes. For the cresyl violet chromophore in methanol, we here analyze and isolate the effect of specific chromophore–solvent interactions on simulated spectral densities, reorganization energies, and linear absorption spectra. Employing both chromophore and its condensed-phase environment control many spectral features, including the vibronic and inhomogeneous broadening present in spectral line shapes. For the cresyl violet chromophore in methanol, we here analyze and isolate the effect of specific chromophore–solvent interactions on simulated spectral densities, reorganization energies, and linear absorption spectra. Employing both force field and ab initio molecular dynamics trajectories along with the inclusion of only certain solvent molecules in the excited-state calculations, we determine that the methanol molecules axial to the chromophore are responsible for the majority of inhomogeneous broadening, with a single methanol molecule that forms an axial hydrogen bond dominating the response. Furthermore, the strong peripheral hydrogen bonds do not contribute to spectral broadening, as they are very stable throughout the dynamics and do not lead to increased energy-gap fluctuations. We also find that treating the strong peripheral hydrogen bonds as molecular mechanical point charges during the molecular dynamics simulation underestimates the vibronic coupling. Including these peripheral hydrogen bonding methanol molecules in the quantum-mechanical region in a geometry optimization increases the vibronic coupling, suggesting that a more advanced treatment of these strongly interacting solvent molecules during the molecular dynamics trajectory may be necessary to capture the full vibronic spectral broadening.

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

The interaction of edge dislocations with hydrogen-helium bubbles in tungsten

In fusion reactors, plasmas-facing components undergo degradation due to displacement damage and injection of gas impurities. Significant amounts of hydrogen (H) and helium (He) impurities can be introduced into materials through plasma exposure and nuclear transmutation, and their synergistic effects lead to the formation of mixed He/H bubbles under irradiation, changing their hardening mechanisms. In this study, molecular dynamics (MD) models were developed to study the interaction between ½<111> edge dislocations with mixed He/H-bubbles in W. The critical resolved shear stress (CRSS) that is required for dislocation breakaway increases with He/H-to-vacancy ratio at 600 K, indicating strong pinning effects of mixed He/H bubbles. However, as the temperature increases up to 1400 K, the mixed He/H bubbles become unstable as the H atoms are increasingly emitted from the mixed He/H bubbles and migrate into W matrix, which lowers bubble pressure and CRSS. Overall, these results highlight the synergistic effects of He and H on dislocation behavior in irradiated W during deformation.

36 - MATERIALS SCIENCE↗
NASA NTRS1994

An X-ray and optical study of the supernova remnant W44

We report the results of a 8000 s observation of the supernova remnant W44 using the ROSAT Position Sensitive Proportional Counter (PSPC). The image shows the same centrally peaked morphology observed by the Einstein IPC and contrasts with the shell-like radio morphology. The eastern limb shows a lack of X-ray emission within the radio shell, probably due to the interaction between the Supernova Remnants (SNR) and a molecular cloud. No counterpart to the pulsar 1853 + 01 in W44 has been detected, with L(sub X) less than 1.3 x 10(exp 32) ergs/s in the 0.2 to 2.4 keV band. The spectral analysis of the central part of W44, combining EXOSAT ME and Einstein SSS data, shows that the shocked plasma has not reached ionization equilibrium. The best nonequilibrium fit to PSPC, ME, and SSS spectra gives Eta = 10(exp 51) ergs cm(exp -6), T(sub s) = 10(exp 7) K with T(sub e) = T(sub i), suggesting conditions are approaching ionization equilibrium. There is no evidence of enhanced abundances of Mg, Si, S, or Fe. The variation of temperature and column density was obtained region by region using the PSPC and Einstein IPC. The temperature is largely uniform over the remnant, but strong column density variations are found to be consistent with molecular clouds in the line of sight. An evaporation model with a two-phase interstellar medium structure of clumps and interclump gas (White & Long 1991) can explain the X-ray centrally peaked morphology of W44. The clumps remaining behind a SN shock provide a reservoir of material, and evaporat e to increase the density of X-ray emitting gas in the interior of a SNR. The uniform temperature distribution of W44 strongly supports the predictions of this model. In addition, mosaiced H alpha and (S II) images of W44, taken using the prime focus universal extragalactic instrument (PFUEI) camera on the Palomar 60 sec telescope, reveal the first discovery of optical filaments (both H alpha and (S II)) in the northwestern and southeastern portion of the remnant, within the X-ray emitting region. The optical filaments and the X-ray image showing locally brighter emission and clumps along the filaments suggest both are produced by the interaction between the supernova shock front and regions of enhanced ambient density.

Rho, Jeongee↗
NASA NTRS2020

Inter-species molecular attraction effect in the development of a two-species mixing layer

Simulations of fluid mixing occurring at high-pressures mandate the use of real-fluid equations of state to capture the effect of boh intermolecular repulsive forces and attractive forces which are neglected in perfect gases. Dedicated mixing rules account for these forces by providing a generic mapping of the mixture state-space onto a pure fluid domain. However, the specific inter-species molecular forces depend on the particular characteristics of the molecular pairs under consideration, and typically require the knowledge of binary interaction coefficients k_{αβ}. The impact of k_{αβ} on a flow field is as of now unclear; further, k_{αβ} is unknown for many molecular pairs and when unknown, set to be null. This study addresses the impact of k_{αβ} on the temporal evolution of a real-fluid mixing layer and uses Direct Numerical Simulation (DNS) to explore this impact. The results show differences between augmented attraction (k_{αβ}<0) and diminished attraction (k_{αβ}>0), affecting both fluid dynamics and diffusion processes. Specifically, in a binary mixing layer, it is observed that augmented attraction leads to delayed transition and mixing layer growth, manifested in the momentum layer thickness. The fractal dimension, which is a manifestation of interface corrugation, is calculated. These results provide an hitherto undocumented mechanism affecting the development of mixing layers.

Banuti, Daniel↗
DOE OSTI2026

Local Spin Density Approximation Strongly Improved by a Better-Informed Local Scaling of Its Self-Interaction Correction

The Perdew−Zunger self-interaction correction (PZSIC) makes density functional approximations (DFAs) exact for all one-electron densities. However, it overcorrects in manyelectron regions, introducing errors for the uniform-density limit, where uncorrected DFAs are exact. The locally scaled PZSIC (LSIC), based on the iso-orbital indicator zσ [which distinguishes single-orbital and slowly varying density regions and is used with the local spin density approximation (LSDA)], restores the uniform-density limit and significantly improves results for many properties, including chemical reaction barrier heights, atomization energies, and ionization potentials. Yet, LSIC performs poorly for weakly bonded systems, leaving many unbound, due to limitations of its iso-orbital indicator. To correct this, in this work we propose a new local scaling, LSIC-α, based on the iso-orbital indicator ασ (which additionally identifies regions of overlapping density tails). A two-parameter scaling function of ασ is fitted to a subset of the nonbonded appropriate norms for the SCAN and r2SCAN meta- GGAs, and tested on many properties of main-group atoms, molecules, and molecular complexes. LSIC-α greatly improves the interaction energies of weakly bonded systems in the S22 data set while retaining LSIC’s accuracy for other properties. This work shows that the errors of LSDA (and presumably of higher-level DFAs) can be largely but not entirely repaired by a proper “do no harm” self-interaction correction.

Approximation↗
DOE OSTI2026

Dynamically tunable membrane metasurfaces for infrared spectroscopy and strong light-matter interactions

Mid-infrared spectroscopy enables biochemical sensing by identifying vibrational molecular fingerprints, but it faces limitations in instrumentation portability and analytical sensitivity. Optical metasurfaces with strong mid-infrared photonic resonances provide an attractive solution towards on-chip spectrometry and sensitive molecular detection, yet their static nature hinders their anticipated impact. Here, we introduce and demonstrate dynamically tunable silicon membrane metasurfaces exhibiting high-Q transmissive resonances in the fingerprint region. By harnessing silicon’s thermo-optical properties, we achieve continuous modulation of coupling-induced transparency (CIT) modes that emerge upon the interference of quasi-bound states in the continuum (q-BICs) and surface lattice modes (SLMs). We measure a spectral tuning rate of 0.06 cm −1 K −1 by continuously sweeping the sharp CIT resonances over a 23.5 cm −1 spectral range across a temperature range of 300–700 K. In the current proof‑of‑concept implementation, the dynamic transmission control enables non-contact chemical analysis of polymer films by detecting characteristic absorption bands of polystyrene (1450 and 1492 cm −1 ) and poly(methyl methacrylate) (1730 cm −1 ) without requiring conventional spectrometers. When analyte molecules fill the metasurface-generated photonic cavities, we demonstrate vibrational strong coupling between the poly(methyl methacrylate)’s carbonyl band and the CIT mode, manifested in a Rabi splitting of ~43 cm −1 . Our results establish a new photonic platform that unites spectral precision, strong field enhancement, and reconfigurability, offering diverse potential for compact mid-infrared spectroscopy, molecular sensing, and programmable polaritonic photonics.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1992

Experiments with suspended cells on the Space Shuttle

Spaceflight experiments since 1981 have demonstrated that certain cell functions are altered by micro-g. Biophysical models suggest that cell membranes and organelles should not be affected directly by gravity, however, the chemical microenvironment surrounding the cell and molecular transport could be altered by reduced gravity. Most experiments have used suspended live cells in small chambers without stirring or medium exchange. Flight results include increased attachment of anchorage-dependent human cells to collagen coated microcarriers, reduced secretion of growth hormone from pituitary cells, decreased mitogenic response of lymphocytes, increased Interferon-alpha by lymphocytes, increased Interleukin-1 and Tumor Necrosis Factor secretion by macrophages. Related experiments on cells immediately postflight and on procaryotic cells have shown significant changes in secretory capacity, cell proliferation, differentiation and development. Postulated mechanism include altered cell-cell interactions, altered calcium ion transport, effects on cell cytoskeleton, transport of transmitters and interactions with receptors. The discussion includes use of new molecular methods, considerations for cell environmental control and a preview of several experiments planned for the Shuttle and Spacelab flights to study the basic effects of microgravity on cellular physiology and potential interactions of spaceflight with radiation damage and cellular repair mechanisms.

Review↗
DOE OSTI2024

Attosecond time delays in the body frame for photodetachment from molecular anions

Attosecond time delays in molecular photoionization at low energies are dominated by the contribution of the Coulomb phase, which diverges as the energy of the photoelectron decreases towards zero. With calculations on core-electron ejection from CN – and C 2 – we demonstrate that in photodetachment of molecular anions the absence of the long-range Coulomb interaction in the final state can reveal the delays of narrow low-energy shape resonances that do not generally occur in photoionization. Delays of several femtoseconds can be associated with such resonances. Finally, the angular dependence of photodetachment time delays in the body frame is highly sensitive to short-range anisotropies in the electron-molecule interaction as well as to the initial state.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2010

Radiation Environment and Surface Radiolytic Interactions at Mimas

Saturn's innermost principal moon Mimas shares the distinction with Europa at Jupiter of being the most irradiated icy moon in its respective planetary system, although the energetic electron energy flux at Mimas is forty times smaller than at Europa. High energy (> 10 MeV) proton fluxes are low in this moon's orbital corridor, likely since slowly diffusing protons from the weak but steady source of cosmic ray albedo neutron decay (CRAND) cannot accumulate without impacting the moon surface. Lower energy proton fluxes are also evidently suppressed in this orbital region. Plasma ion and electron fluxes are also low apparently due to cooling by interaction with E-ring dust and neutral gas from Enceladus. Due to energy-dependent effects of longitudinal gradient-curvature drift for the electrons, the trailing hemisphere is mainly irradiated by electrons at energies below 1 MeV that drift relative to Mimas in the prograde direction of orbital motion around Saturn, while higher energy electrons primarily impact the leading hemisphere. Plasma ions in the inner magnetosphere of Saturn are mainly pickup ions forming from the dissociation products of Enceladus plume water molecules, additionally including some contribution from photosputtering of the main rings, and do not introduce new elemental materials at Mimas via surface implantation from the corotating plasma. Thus the primary interaction at the surface is radiolytic chemistry induced in pure water ice by relatively deep penetration of the energetic electrons to millimeter and greater depths, as compared to the micron depths impacted by the corotating plasma ions. If surface erosion by sputtering from relatively low fluxes of the plasma and more energetic ions is indeed ineffective, then molecular products (OH, H2O2, 02, 03) of the radiolytic interactions may accumulate in the meters-deep impact regolith of the surface ices. An effect of regolith trapped gas accumulation could be to increase porosity and reduce thermal conductivity of the ice, potentially contributing to reported thermal anomalies from Cassini infrared map observations. Low amplitude of trailing-leading asymmetry in optical albedo and color maps at Mimas is suggestive of relative weakness of asymmetrical effects from low-energy ions. Greater induced asymmetries are expected and observed for the moons beyond Enceladus in the middle magnetospheric region of hot plasma ions at much greater fluxes than at Mimas. Low density (1.15 g/cc) of this moon indicates paucity of mineral salts and radiogenic heating to maintain subsurface liquids, so Enceladus-like cryovolcanism as a resurfacing process is unlikely despite closer proximity to Saturn, greater tidal forcing, and more intense surface irradiation than for Enceladus.

Cooper, J. F.↗
DOE OSTI2026

Bridge Connectivity Dictates Spin Interactions and Triplet Pair Dynamics in Intramolecular Singlet Fission

Electron spin plays a critical role in determining the structure, dynamics, and reactivities of molecular excited states, including multiexciton processes such as singlet fission. These systems exhibit triplet pair states whose excited state dynamics can be widely tuned through molecular engineering. For example, the electronic coupling between covalently linked chromophores can be readily modulated using chemical bridges to control proximity, quantum interference, or resonance effects. However, less is known about how spin coupling interactions are impacted by chromophore architecture, and how this influences triplet pair recombination dynamics. Here, in this study, we investigate the role of bridge connectivity and chromophore identity in modulating interchromophore exchange and dipolar coupling interactions for a series of pentacene and tetracene dimers bridged by alternant hydrocarbons (phenylene, naphthalene, anthracene). Using both time-resolved electron paramagnetic resonance and transient absorption spectroscopy, we find that the boundedness and recombination pathways of the triplet pair spins are highly sensitive to molecular architecture and chromophore-specific magnetic dipolar interactions. Notably, nominally ferromagnetic and antiferromagnetic eigenstates result in distinct spin state orderings, consistent with predictions from quantum interference-based graphical models. These findings establish new design principles for tuning spin dynamics in iSF materials, with implications for photonic and quantum information applications.

He, Guiying [City Univ. of New York (CUNY), NY (Un↗