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At least 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: a benchmark Quantum Monte Carlo study

The accurate description of non-covalent interactions is critical for understanding the structure, dynamics, and eventual function of biomolecules. The adenine dimer serves as a benchmark system for computational methods due to its role in nucleic acid structures and its rich conformational landscape. In this study, we employ benchmark diffusion quantum Monte Carlo (DMC) methods to investigate the relative energies and role of electron correlation on a set of adenine dimer conformations generated via a search of the potential energy landscape using the global optimizer algorithm. Relative DMC energies are compared against a wide range of density functional theory (DFT) approximation results. We find that although most of the DFT functionals perform well for low-energy structures, their accuracy varies significantly for higher-energy conformations, including stacked and T-shaped structures. A large fraction of the variation is due to the treatment of the van der Waals interaction. BLYP, B3LYP, and PBE0 significantly improve with added D4 dispersion, while the recent r2SCAN-D4 and ωB97M-V functionals show the least scatter and closest agreement with the DMC. These findings highlight the delicate nature of these interactions in biomolecular systems and provide guidance for simulations of their structure and dynamics and for the development of machine learned interatomic potentials.

Washburn, Laurel [ORNL] (ORCID:0000000324179335)↗
DOE OSTI2026

Signatures of Thermoreversible Associations in X-ray and Neutron Scattering from Dilute Polyzwitterion Solutions

In aqueous solutions of polyzwitterions (PZs), an interplay between dipole–dipole interactions and hydration of zwitterionic groups can lead to thermoreversible associations, which have been difficult to detect in experiments. Here, in this study, we investigated dilute aqueous solutions of poly(1-(3-sulphonatopropyl)-2-vinylpyridinium) (P2VPPS) using small-angle X-ray and neutron scattering (SAXS and SANS) to probe the structure and neutron spin-echo (NSE) spectroscopy to probe dynamics. The SAXS and SANS data show that the correlation length increases with an increase in the concentration of P2VPPS for three different molecular weights. The addition of 0.1 M NaCl to one of the solutions led to almost no dependence of the correlation length on the concentration. Such a concentration dependence of the correlation length suggests the formation of clusters driven by thermoreversible associations in the solutions. The NSE measurements show that the solutions with a larger correlation length display slower relaxation, reflecting the reduced mobility of larger clusters. These results should be considered as signatures of thermoreversible associations in the solutions of P2VPPS. To establish a quantitative link between local structure (clusters) and dynamics in dilute solutions of P2VPPS, we combined a thermoreversible gelation theory for the structure of PZ solutions (Li, S.-F.; Muthukumar, M. Theory of Thermoreversible Gelation and Anomalous Concentration Fluctuations in Polyzwitterion Solutions. J. Chem. Phys. 2024, 161, 024903) with a model for the dynamics of the clusters (generalized Zimm model), developed in this work. Using such a theoretical framework, we have predicted the distribution of clusters in the solutions probed with SANS and SAXS. With the distributions, the generalized Zimm model has been used to extract the diffusion constant of the clusters and their characteristic size from the NSE data, where the latter agrees with the values estimated from the SAXS/SANS data. These findings confirm the presence of thermoreversible associations and establish a quantitative link between local structure (clusters) and dynamics in dilute solutions of P2VPPS. Furthermore, with growing interest in technological applications, this work can provide useful insights into the structural and dynamical properties of other PZ solutions.

field theory↗
DOE OSTI2016

SIMULATION OF ENERGETIC PARTICLE TRANSPORT AND ACCELERATION AT SHOCK WAVES IN A FOCUSED TRANSPORT MODEL: IMPLICATIONS FOR MIXED SOLAR PARTICLE EVENTS

We use numerical solutions of the focused transport equation obtained by an implicit stochastic differential equation scheme to study the evolution of the pitch-angle dependent distribution function of protons in the vicinity of shock waves. For a planar stationary parallel shock, the effects of anisotropic distribution functions, pitch-angle dependent spatial diffusion, and first-order Fermi acceleration at the shock are examined, including the timescales on which the energy spectrum approaches the predictions of diffusive shock acceleration theory. We then consider the case that a flare-accelerated population of ions is released close to the Sun simultaneously with a traveling interplanetary shock for which we assume a simplified geometry. We investigate the consequences of adiabatic focusing in the diverging magnetic field on the particle transport at the shock, and of the competing effects of acceleration at the shock and adiabatic energy losses in the expanding solar wind. We analyze the resulting intensities, anisotropies, and energy spectra as a function of time and find that our simulations can naturally reproduce the morphologies of so-called mixed particle events in which sometimes the prompt and sometimes the shock component is more prominent, by assuming parameter values which are typically observed for scattering mean free paths of ions in the inner heliosphere and energy spectra of the flare particles which are injected simultaneously with the release of the shock.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

The Empirical Case For 10 GeV Dark Matter

In this article, I summarize and discuss the body of evidence which has accumulated in favor of dark matter in the form of approximately 10 GeV particles. This evidence includes the spectrum and angular distribution of gamma rays from the Galactic Center, the synchrotron emission from the Milky Way's radio filaments, the diffuse synchrotron emission from the Inner Galaxy (the 'WMAP Haze') and low-energy signals from the direct detection experiments DAMA/LIBRA, CoGeNT and CRESST-II. This collection of observations can be explained by a relatively light dark matter particle with an annihilation cross section consistent with that predicted for a simple thermal relic (sigma v ~ 10^-26 cm^3/s) and with a distribution in the halo of the Milky Way consistent with that predicted from simulations. Astrophysical explanations for the gamma ray and synchrotron signals, in contrast, have not been successful in accommodating these observations. Similarly, the phase of the annual modulation observed by DAMA/LIBRA (and now supported by CoGeNT) is inconsistent with all known or postulated modulating backgrounds, but are in good agreement with expectations for dark matter scattering. This scenario is consistent with all existing indirect and collider constraints, as well as the constraints placed by CDMS. Consistency with xenon-based experiments can be achieved if the response of liquid xenon to very low-energy nuclear recoils is somewhat suppressed relative to previous evaluations, or if the dark matter possesses different couplings to protons and neutrons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Gyrokinetic simulations of momentum flux parasitic to free-energy transfer

Ion Landau damping interacts with a portion of the E×B drift to cause a non-diffusive outward flux of co-current toroidal angular momentum. Quantitative evaluation of this momentum flux requires nonlinear simulations to determine fL, the fraction of fluctuation free energy that passes through ion Landau damping, in fully developed turbulence. Nonlinear gyrokinetic simulations with the GKW code confirm the presence of the systematic symmetry-breaking momentum flux. For simulations with adiabatic electrons, fL scales inversely with the ion temperature gradient, because only the ion curvature drift can transfer free energy to the electrostatic potential. Although kinetic electrons should in principle relax this restriction, the ion Landau damping measured in collisionless kinetic-electron simulations remained at low levels comparable with ion-curvature-drift transfer, except when magnetic shear was strong. A set of simulations scanning the electron pitch-angle scattering rate showed only a weak variation of fL with the electron collisionality. However, collisional-electron simulations with electron temperature greater than ion temperature unambiguously showed electron-curvature-drift transfer supporting ion Landau damping, leading to a corresponding enhancement of the symmetry-breaking momentum flux.

intrinsic rotation↗
DOE OSTI2014

Dynamics of lysozyme and its hydration water under electric field

The effects of static electric field on the dynamics of lysozyme and its hydration water have been investigated by means of incoherent quasi-elastic neutron scattering (QENS). Measurements were performed on lysozyme samples, hydrated respectively with heavy water (D2O) to capture the protein dynamics, and with light water (H2O), to probe the dynamics of the hydration shell, in the temperature range from 210 < T < 260 K. The hydration fraction in both cases was about 0.38 gram of water per gram of dry protein. The field strengths investigated were respectively 0 kV/mm and 2 kV/mm ( 2 106 V/m) for the protein hydrated with D2O and 0 kV and 1 kV/mm for the H2O-hydrated counterpart. While the overall internal protons dynamics of the protein appears to be unaffected by the application of electric field up to 2 kV/mm, likely due to the stronger intra-molecular interactions, there is also no appreciable quantitative enhancement of the diffusive dynamics of the hydration water, as would be anticipated based on our recent observations in water confined in silica pores under field values of 2.5 kV/mm. This may be due to the difference in surface interactions between water and the two adsorption hosts (silica and protein), or to the existence of a critical threshold field value Ec 2 3 kV/mm for increased molecular diffusion, for which electrical breakdown is a limitation for our sample.

DIffusion↗
DOE OSTI2020

Phonon-mediated lipid raft formation in biological membranes

Short-wavelength collective molecular motions, also known as phonons, have recently attracted much interest in revealing dynamic properties of biological membranes through the use of neutron and x-ray scattering, infrared and Raman spectroscopies, and molecular dynamics simulations. Experimentally detecting unique vibrational patterns such as, shear phonon excitations, viscoelastic crossovers, transverse acoustic phonon gaps, and continuous and truncated optical phonon modes in cellular membranes, to name a few, has proven non-trivial. Here, we review recent advances in liquid thermodynamics that have resulted in the development of the phonon theory of 1 liquids. The theory has important predictions regarding the shear vibrational spectra of fluids, namely the emergence of viscoelastic crossovers and transverse acoustic phonon gaps. Furthermore, we show that these vibrational patterns are common in soft (non-crystalline) materials, including, but not limited to liquids, colloids, liquid crystals (mesogens), block copolymers, and biological membranes. The existence of viscoelastic crossovers and acoustic phonon gaps define the self-diffusion properties of cellular membranes and provide a molecular picture of the transient nature of lipid rafts.1 Importantly, the timescales (picoseconds) for the formation and dissolution of transient lipid rafts match the lifetime of the formation and breakdown of interfacial water hydrogen bonds. Apart from acoustic propagating phonon modes, biological membranes can also support more energetic non-propagating optical phonon excitations, also known as standing waves or breathing modes. Importantly, optical phonons can be truncated due to the existence of finite size nanodomains made up of strongly correlated lipid-cholesterol molecular pairs. These strongly coupled molecular pairs can serve as nucleation centers for the formation of stable rafts at larger length scales, due to correlations of spontaneous fluctuations (Onsager’s regression hypothesis). Finally and importantly, molecular level viscoelastic crossovers, acoustic phonon gaps, and continuous and truncated optical phonon modes may offer insights as to how lipid-lipid and lipid-protein interactions enable biological function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Evaluation of light collection from highly scattering media using wavelength-shifting fibers

Opaque scintillators are designed to have a short scattering length such that scintillation photons are probabilistically confined to a small region of space about their origin. The benefit of this feature is that information on the interaction event topology can be recorded with greater fidelity than in traditional highly transparent media with sensors at large distances from the light production region. Opaque scintillator detectors rely on wavelength-shifting fibers to extract the scintillation light; however, the efficiency of light collection has not yet been directly measured in experiment. We measured the efficiency of light collection as a function of the optical parameters of an opaque liquid and the distance from the origin of the light to the fiber. We use the experimental data to validate a Monte Carlo model of light transport and collection and discuss a simple diffusion model that reproduces the results of Monte Carlo simulation with high fidelity. Furthermore, this combination of validated models has the potential for use in predictions of performance in various designs of future opaque scintillator detectors such as LiquidO.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Topological background discrimination in the PandaX-III neutrinoless double beta decay experiment

The PandaX-III experiment plans to search for neutrinoless double beta decay (0ν ββ ) of 136 Xe in the China JinPing underground Laboratory (CJPL). The experiment will use a high pressure gaseous time projection chamber (TPC) to register both the energy and the electron track topology of an event. This article is devoted to demonstrate our particular detector setup capabilities for the identification of 0ν ββ and the consequent background reduction. As software tool we use REST, a framework developed for the reconstruction and simulation of TPC-based detector systems. We study the potential for background reduction by introducing appropriate parameters based on the properties of 0ν ββ events. We exploit for the first time not only the energy density of the electron track-ends, but also the electron scattering angles produced by an electron near the end of its trajectory. To implement this, we have added new algorithms for detector signal and track processing inside REST. Their assessment shows that background can be reduced by about 7 orders of magnitude while keeping 0ν ββ efficiency above 20% for the PandaX-III baseline readout scheme, a two-dimensional 3 mm pitch stripped readout. More generally, we use the potential of REST to handle 2D/3D data to assess the impact on signal-to-background significance at different detector granularities, and to validate the PandaX-III baseline choice. Finally, we demonstrate the additional potential to discriminate surface background events generated at the readout plane in the absence of to, by making use of event parameters related with the diffusion of electrons.

Majorana↗
DOE OSTI2015

Ballistic Phonon Transport in Holey Silicon

When the size of semiconductors is smaller than the phonon mean free path, phonons can carry heat with no internal scattering. Ballistic phonon transport has received attention for both theoretical and practical aspects because Fourier's law of heat conduction breaks down and the heat dissipation in nanoscale transistors becomes unpredictable in the ballistic regime. While recent experiments demonstrate room-temperature evidence of ballistic phonon transport in various nanomaterials, the thermal conductivity data for silicon in the length scale of 10-100 nm is still not available due to experimental challenges. In this work, we show ballistic phonon transport prevails in the cross-plane direction of holey silicon from 35 to 200 nm. The thermal conductivity scales linearly with the length (thickness) even though the lateral dimension (neck) is as narrow as 20 nm. We assess the impact of long-wavelength phonons and predict a transition from ballistic to diffusive regime using scaling models. Our results support strong persistence of long-wavelength phonons in nanostructures and are useful for controlling phonon transport for thermoelectrics and potential phononic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

This project is part of an ongoing and long-term collaboration among Alexandra Navrotsky (who moved recently from UC Davis to Arizona State University), Nancy Ross at Virginia Tech, and Brian Woodfield at Brigham Young University (BYU) on the thermodynamics and lattice dynamics of nanophase and porous materials. Navrotsky emphasizes energetics of formation and guest molecule sorption by ambient and high temperature calorimetry, Woodfield contributes cryogenic heat capacity measurements, and Ross uses inelastic neutron scattering, X-ray and neutron diffraction, and high pressure studies to probe lattice dynamics and phase transitions. Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Release history and transport parameters of relativistic solar electrons inferred from near-the-sun in situ observations

We study four consecutive 300–800 keV electron events observed on 1980 May 28 by Helios-1, when the spacecraft was located at 0.31 au from the Sun. We use two different techniques to extract the release time history of electrons at the Sun: (1) a data-driven method based on the assumption that particles conserve their magnetic moment as they propagate between the Sun and the spacecraft and (2) an inversion method that utilizes particle transport simulation results. Both methods make use of the particle angular distributions measured relative to the local direction of the magnetic field. The general characteristics of the release time profiles obtained by these two techniques are similar, especially during their rising phases. We find indications that the strength of the interplanetary scattering varies with the size of the solar parent event, suggesting that scattering processes are not necessarily an inherent property of the medium but are related to the amount of released particles at the Sun. We use the inferred release profiles to compute the expected intensities at 1 au. In contrast to simultaneous near-Earth observations by the Interplanetary Monitoring Platform (IMP-8), our simulations predict the observation of four separate events at 1 au. Processes that could contribute to the observation of one single time-extended event at 1 au include (1) distinct magnetic connections of the spacecraft to the particle sources, (2) the spatio-temporal evolution of the particle sources, and (3) different particle transport conditions, including a variation of λ{sub r} with radial distance and/or heliolongitude, as well as the possibility that electrons reached IMP-8 by diffusion perpendicular to the interplanetary magnetic field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Raman scattering in Si/SiGe nanostructures: Revealing chemical composition, strain, intermixing, and heat dissipation

We present a quantitative analysis of Raman scattering in various Si/Si{sub 1-x}Ge{sub x} multilayered nanostructures with well-defined Ge composition (x) and layer thicknesses. Using Raman and transmission electron microscopy data, we discuss and model Si/SiGe intermixing and strain. By analyzing Stokes and anti-Stokes Raman signals, we calculate temperature and discuss heat dissipation in the samples under intense laser illumination.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Microscopy of hierarchically organized TiO{sub 2} photoelectrode for dye solar cells

Research on improving the performance of dye solar cells has various aspects of the device being investigated. This paper analyzes the deliberately hierarchized photoelectrode configuration for DSC applications to improve the performance of DSCs. Multiple layers of differently composed TiO{sub 2} particle types namely aggregates and nanoparticles were deposited to form a photoelectrode with thickness of about 12 µm. The photoelectrodes were assembled into working DSCs with an active area of 1 cm{sup 2}. Measurement for solar power conversion performance was measured under 1 sun at AM1.5 spectrum simulated sunlight. Electron microscopy for photoelectrode analysis was conducted using Field Emission Scattering Electron Microscopy with enhanced resolution. External Quantum Efficiency was measured using a purpose built instrument. Kinetics were investigated using the Electrochemical Impedance Spectroscopy (EIS) measurement with a potentiostat. The best performing DSC is of the hierarchically organized photoelectrode with a photoconversion efficiency of 4.58%, an increase of 14% in comparison to the reference samples with fully aggregates configuration. Short circuit current density, Jsc increases by about 2.223 mA cm{sup −2} relative to the blanks. The electron microscopy confirmed expected thickness at around 10 µm and layers forming the photoelectrode being hierarchically deposited with ∼20 nm TiO{sub 2} nanoparticles and 450 nm TiO{sub 2} aggregates mixture composition. EQE improved especially for visible region of 500-550 nm light wavelengths with 12 % increase in the response of in that region. Improvement to the diffusion coefficient as measured by the EIS contributed to the performance increase of the photoelectrode configuration under investigation.

14 SOLAR ENERGY↗
DOE OSTI2011

Use of Be(p,{alpha}) and Be(p,d) Reactions to Determine Be Content in Sapphire

Since natural coloured sapphire ({alpha}-Al{sub 2}O{sub 3}) commands a high gem stone market price there is a need for a reliable method of identifying artificially coloured sapphire that has an inherently lower value. Diffusing beryllium into sapphire at high temperatures results in a coloured stone virtually indistinguishable from a natural one. Beryllium can occur naturally in sapphire but at levels of <1 ppma. Beryllium diffused sapphire typically contains >10 ppma, which is difficult to determine in a non destructive way. It is possible to utilize nuclear reaction analysis techniques to determine the beryllium content in a macroscopically non destructive way. Kinematically ideal reactions are Be(p,{alpha}) and Be(p,d) which, for Ep = 0.5 to 0.9 MeV, exhibit distinct reaction product signatures well separated from other proton induced reactions in aluminium or oxygen. Due to the lack of comprehensive cross section data for the Be(p,{alpha}) and Be(p,d) reactions in the energy range of interest, a series of measurements were made at the Van de Graaff accelerator facility at Necsa to create a new data base. A further outcome of these measurements was a deviation in reported values for the non-Rutherfordian proton back-scatter cross section. These new data bases, which extend to Ep = 2.6MeV, can now facilitate a procedure for determining beryllium content in sapphire.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Top-Down Fabrication of Atomic Patterns in Twisted Bilayer Graphene

Atomic-scale engineering typically involves bottom-up approaches, leveraging parameters such as temperature, partial pressures, and chemical affinity to promote spontaneous arrangement of atoms. These parameters are applied globally, resulting in atomic-scale features scattered probabilistically throughout the material. In a top-down approach, different regions of the material are exposed to different parameters, resulting in structural changes varying on the scale of the resolution. In this work, the application of global and local parameters is combined in an aberration-corrected scanning transmission electron microscope (STEM) to demonstrate atomic-scale precision patterning of atoms in twisted bilayer graphene. The focused electron beam is used to define attachment points for foreign atoms through the controlled ejection of carbon atoms from the graphene lattice. The sample environment is staged with nearby source materials such that the sample temperature can induce migration of the source atoms across the sample surface. Under these conditions, the electron-beam (top-down) enables carbon atoms in the graphene to be replaced spontaneously by diffusing adatoms (bottom-up). Using image-based feedback control, arbitrary patterns of atoms and atom clusters are attached to the twisted bilayer graphene with limited human interaction. Finally, the role of substrate temperature on adatom and vacancy diffusion is explored by first-principles simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Heterolytic Scission of Hydrogen Within a Crystalline Frustrated Lewis Pair

We report the heterolysis of molecular hydrogen under ambient conditions by the crystalline frustrated Lewis pair (FLP) 1-{2-[bis(pentafluorophenyl)boryl]phenyl}-2,2,6,6-tetramethylpiperidine (KCAT). The gas–solid reaction provides an approach to prepare the solvent-free, polycrystalline ion pair KCATH2 through a single crystal to single crystal transformation. The crystal lattice of KCATH2 increases in size relative to the parent KCAT by approximately 2%. Microscopy was used to follow the transformation of the highly colored red/orange KCAT to the colorless KCATH2 over a period of 2 h at 300 K under a flow of H2 gas. There is no evidence of crystal decrepitation during hydrogen uptake. Inelastic neutron scattering employed over a temperature range from 4–200 K did not provide evidence for the formation of polarized H2 in a precursor complex within the crystal at low temperatures and high pressures. However, at 300 K, the INS spectrum of KCAT transformed to the INS spectrum of KCATH2. Calculations suggest that the driving force is more favorable in the solid state compared to the solution or gas phase, but the addition of H2 into the KCAT crystal is unfavorable. Ab Initio methods were used to calculate the INS spectra of KCAT, KCATH2, and a possible precursor complex of H2 in the pocket between the B and N of crystalline KCAT. Ex-situ NMR showed that the transformation from KCAT to KCATH2 is quantitative and our results suggest that the hydrogen heterolysis process occurs via H2 diffusion into the FLP crystal with a rate-limiting movement of H2 from inactive positions to reactive sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗