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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Liquid atomization by coaxial rocket injectors

The atomization characteristics of a scaled-down version of a coaxial rocket injector was investigated using a phase Doppler particle analyzer (PDPA). The injector was operated in the conventional mode with liquid being injected through its inner orifice and gas being injected through its outer annulus. The shearing action occurring at the liquid-gas interface causes the liquid jet to atomize. In this study, two different liquid-air systems, namely a water-air system and a liquid nitrogen-gaseous nitrogen system, were chosen for detailed investigation. This paper discusses the performance characteristics of the coaxial injector under different flow and geometric conditions. Specifically, the effects of injection gas pressure and the injector cavity size on variables such as the mean particle diameter, Sauter mean diameter, number density, volume flux, and velocity have been presented.

Sankar, S. V.↗
NASA NTRS2003

Soot Surface Oxidation in Laminar Hydrocarbon/Air Diffusion Flames at Atmospheric Pressure

Soot surface oxidation was studied experimentally in laminar hydrocarbon/air diffusion flames at atmospheric pressure. Measurements were carried out along the axes of round fuel jets burning in coflowing dry air considering acetylene-nitrogen, ethylene, propyiene-nitrogen, propane and acetylene-benzene-nitrogen in the fuel stream. Measurements were limited to the initial stages of soot oxidation (carbon consumption less than 70%) where soot oxidation occurs at the surface of primary soot particles. The following properties were measured as a function of distance above the burner exit: soot concentrations by deconvoluted laser extinction, soot temperatures by deconvoluted multiline emission, soot structure by thermophoretic sampling and analysis using Transmission Electron Microscopy (TEM), concentrations of major stable gas species (N2, H2O, H2, O2, CO, CO2, CH4, C2H2, C2H6, C3H6, C3H8, and C6H6) by sampling and gas chromatography, concentrations of some radical species (H, OH, O) by deconvoluted Li/LiOH atomic absorption and flow velocities by laser velocimetry. For present test conditions, it was found that soot surface oxidation rates were not affected by fuel type, that direct rates of soot surface oxidation by O2 estimated from Nagle and Strickland-Constable (1962) were small compared to observed soot surface oxidation rates because soot surface oxidation was completed near the flame sheet where O2 concentrations were less than 3% by volume, and that soot surface oxidation rates were described by the OH soot surface oxidation mechanism with a collision efficiency of 0.14 and an uncertainty (95% confidence) of +/- 0.04 when allowing for direct soot surface oxidation by O2, which is in reasonably good agreement with earlier observations of soot surface oxidation rates in both premixed and diffusion flames at atmospheric pressure.

Xu, F.↗
NASA NTRS2012

Designing Spacecraft and Mission Operations Plans to Meet Flight Crew Radiation Dose Requirements: Why is this an "Epic Challenge" for Long-Term Manned Interplanetary Flight

Outline of presentation: (1) Radiation Shielding Concepts and Performance - Galactic Cosmic Rays (GCRs) (1a) Some general considerations (1b) Galactic Cosmic Rays (2)GCR Shielding I: What material should I use and how much do I need? (2a) GCR shielding materials design and verification (2b) Spacecraft materials point dose cosmic ray shielding performance - hydrogen content and atomic number (2c) Accelerator point dose materials testing (2d) Material ranking and selection guidelines (2e) Development directions and return on investment (point dose metric) (2f) Secondary particle showers in the human body (2f-1) limited return of investment for low-Z, high-hydrogen content materials (3) GCR shielding II: How much will it cost? (3a) Spacecraft design and verification for mission radiation dose to the crew (3b) Habitat volume, shielding areal density, total weight, and launch cost for two habitat volumes (3c) It's All about the Money - Historical NASA budgets and budget limits (4) So, what can I do about all this? (4a) Program Design Architecture Trade Space (4b) The Vehicle Design Trade Space (4c) Some Near Term Recommendations

Koontz, Steven↗
DOE OSTI2012

A Preliminary Analysis of Dose Rates Associated with ITER CVCS Equipment/Area Location

A preliminary analysis of the ITER Chemical and Volume Control System (CVCS) Area was performed to assess dose rates outside the walls and ceiling of the facility after 1.5 years of operation at shutdown, 2 days, and 10 days after shutdown. For this purpose a simplified Monte Carlo computer model was developed using the MCNP (MCNP5 Ver. 1.51) code. Two components are included: the smaller filter tank and the larger ion exchanger. These pieces of equipment are associated with the Integrated Blanket ELM Divertor Primary Heat Transfer System, which will have the largest dose rates associated with activated corrosion products during operation in comparison with other systems. The ion exchanger contained two source regions, a 1.2-m-thick resin bed above a 0.55 m-thick skirt, and a 0.8-m-thick water region. The filter constituted an additional source. Thus the model consisted of three sources (filter, resin, water), homogeneously distributed within the appropriate source regions. However, much of the results (that address individual isotopes) are presented with the two sources in the ion exchanger combined. In these cases the sources are referred to as the 'ion exchanger source' and the 'filter source.' Dimensions for the facility and components, as well as source isotopes and strengths, and material densities, were supplied by US ITER. Because of its simplification, the model does not contain pipes. Consequently, radiation streaming through pipe penetrations, radiation emanating from the pipes, and shielding from the pipes were not considered in this analysis. Dose rates on the outside of two walls and the ceiling were calculated. The two walls are labeled as the 'long' wall (aligned with the X-axis) and the 'short' wall (aligned with the Y-axis). These walls and ceiling were nominally set to 30-cm-thick concrete. In the original analysis, standard concrete (2.3 g/cc density) was used. In addition to the shielding walls/ceiling, a floor and an additional wall opposite the long wall were added for photon scattering contributions. These were both 10-cm-thick, standard concrete structures. Other components (tanks, pipes, etc.), that were not included in the model, would potentially add additional scattering and shielding. Possibly these additional effects will be addressed in a later, more detailed analysis. The room was 29.6 m in length (X-axis), but was limited to 15 m in the model. The inside width (Y axis) and height (Z axis) were 4 m and 3.4 m, respectively. The origin for the model was located inside the room at the corner opposite the long wall and adjacent to the short wall at the floor level. The room was filled with air at standard temperature and pressure. The stainless steel (SS304) wall thicknesses for the ion exchanger and filter were 2.2 cm and 0.8 cm, respectively. The axial center of the filter was located 140 cm from the short wall and 100 cm from the long wall (outer surface). The axial center of the ion exchanger was located 440 cm from the short wall and 250 cm from the long wall (inner surface). The resin was assumed to be a homogeneous mixture of equal atom density fractions of hydrogen and carbon* at a specified density of 1.136 g/cc. The filter material was assumed to be homogeneous carbon at a specified density of 1.8 g/cc. If the filter media were stainless steel and the accumulated activity were the same, the dose rate outside the filter would be lower, provided the density of the stainless steel sintered filter material is significantly higher than 1.8g/cc. The densities of the water and air were assumed to be 1.0 g/cc and 1.096E-3 g/cc, respectively. The model included 10 small volumes placed outside the model adjacent to the wall at locations where the dose rates were expected to be highest and which showed to a degree the fall-off of the dose rate with distance along a particular wall or ceiling. These 'tally cells' are shown in Fig. 2 and are described in Table 1. Each cell had dimensions of 50 cm x 50 cm x 1 cm and was oriented so that the 1-cm-thick dimension was perpendicular to the wall against which the cell was located. Also, smaller tally volumes were placed at 5 cm (updated model), 30 cm, 50 cm, and 100 cm from each source, both radially from the outside of each component at the height of each source mid-plane, and vertically, along the axial centerline, above the ion-exchanger and below the filter. (For the ion exchanger, the vertical distance was limited to 75 cm because of interference from the ceiling.) These tally regions can be seen in Fig. 3. Each cell had dimensions of 5 cm x 5 cm x 1 cm, oriented so that the 1-cm-thick dimension was perpendicular to the X, Y or Z axis.

08 HYDROGEN↗
DOE OSTI2021

An Atom Probe Tomography Study of the Through Wall Attenuation Effect on Cu-rich Precipitate Formation in a Reactor Pressure Vessel Steel

In this study, high-Cu weld material harvested from an ex service reactor pressure vessel (RPV) steel from Unit 1 of the decommissioned Zion Nuclear Generating Station has been characterized using atom probe tomography. Samples taken from 4 different positions through the thicknesses of the pressure vessel wall from the water-side to the air-side were characterized, along with an unirradiated baseline material. In the baseline material, no precipitates were found and the Cu was observed to be fully in solid solution; however, scanning transmission electron microscopy combined with energy dispersive spectroscopy (STEM-EDS) revealed the presence of ϵ -Cu that form during processing of the material and results in the concomitant decrease of matrix Cu. Following irradiation, a high number density of nano-scale Cu-rich precipitates (CRPs) were observed, uniformly distributed throughout the matrix. The Cu content within the CRPs was found to be ~30-35 at.% regardless of location in the wall. No statistically significant variation in the compositions, mean radius, number density, or volume fraction as a function of location within the wall was observed. The measured matrix Cu level excluding CRPs contribution was found to be ~90 appm higher than the solubility limit suggesting that further nucleation and growth of the CRPs under continued operations would have occurred. These results clearly demonstrate that the neutron energy attenuation has no significant effect on the precipitation kinetics of CRPs regardless of location in the wall in high-Cu RPV steels under irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Oil‐Soluble Polymer Brush Grafted Nanoparticles as Effective Lubricant Additives for Friction and Wear Reduction

Abstract The development of high performance lubricants has been driven by increasingly growing industrial demands and environmental concerns. Herein, we demonstrate oil‐soluble polymer brush‐grafted inorganic nanoparticles (hairy NPs) as highly effective lubricant additives for friction and wear reduction. A series of oil‐miscible poly(lauryl methacrylate) brush‐grafted silica and titania NPs were synthesized by surface‐initiated atom transfer radical polymerization. These hairy NPs showed exceptional stability in poly(alphaolefin) (PAO) base oil; no change in transparency was observed after being kept at −20, 22, and 100 °C for ≥55 days. High‐contact stress ball‐on‐flat reciprocating sliding tribological tests at 100 °C showed that addition of 1 wt % of hairy NPs into PAO led to significant reductions in coefficient of friction (up to ≈40 %) and wear volume (up to ≈90 %). The excellent lubricating properties of hairy NPs were further elucidated by the characterization of the tribofilm formed on the flat. These hairy NPs represent a new type of lubricating oil additives with high efficiency in friction and wear reduction.

Wright, Roger A. E.↗
DOE OSTI2014

Intrinsic stress evolution during amorphous oxide film growth on Al surfaces

The intrinsic stress evolution during formation of ultrathin amorphous oxide films on Al(111) and Al(100) surfaces by thermal oxidation at room temperature was investigated in real-time by in-situ substrate curvature measurements and detailed atomic-scale microstructural analyses. During thickening of the oxide a considerable amount of growth stresses is generated in, remarkably even amorphous, ultrathin Al{sub 2}O{sub 3} films. The surface orientation-dependent stress evolutions during O adsorption on the bare Al surfaces and during subsequent oxide-film growth can be interpreted as a result of (i) adsorption-induced surface stress changes and (ii) competing processes of free volume generation and structural relaxation, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Soft x-ray spectrum unfold of K-edge filtered x-ray diode arrays using cubic splines

Cubic spline interpolation is able to recover temporally and spectrally resolved soft x-ray flux from an array of K-edge filtered x-ray diodes without the need for a priori assumptions about the spectrum or the geometry of the emitting volume. The mathematics of the cubic spline interpolation is discussed in detail. The analytic nature of the cubic spline solution allows for analytical error propagation, and the method of calculating the error for radiation temperature, spectral power, and confidence intervals of the unfolded spectrally resolved flux is explained. An unfold of a blackbody model demonstrates the accuracy of the cubic spline unfold. Tests of cubic spline performance using spectrally convolved detailed atomic model simulation results have been performed to measure the method's ability to conserve spectral power to within a factor of 2 or better in line-dominated regimes. The unfold is also demonstrated to work when information from the x-ray diode array is limited due to high signal-to-noise ratios or lack of signal due to over-attenuation or over-filtration of the x-ray diode signal. Here, the robustness of the unfold with respect to background subtraction and raw signal processing, signal alignment between diode traces, limited signal information, and initial conditions is discussed. Results from an example analysis of a halfraum drive are presented to demonstrate the capabilities of the unfold in comparison with previously established methods.

47 OTHER INSTRUMENTATION↗
DOE OSTI2012

ALD of Al2O3 for Highly Improved Performance in Li-Ion Batteries

Significant advances in energy density, rate capability and safety will be required for the implementation of Li-ion batteries in next generation electric vehicles. We have demonstrated atomic layer deposition (ALD) as a promising method to enable superior cycling performance for a vast variety of battery electrodes. The electrodes range from already demonstrated commercial technologies (cycled under extreme conditions) to new materials that could eventually lead to batteries with higher energy densities. For example, an Al2O3 ALD coating with a thickness of ~ 8 A was able to stabilize the cycling of unexplored MoO3 nanoparticle anodes with a high volume expansion. The ALD coating enabled stable cycling at C/2 with a capacity of ~ 900 mAh/g. Furthermore, rate capability studies showed the ALD-coated electrode maintained a capacity of 600 mAh/g at 5C. For uncoated electrodes it was only possible to observe stable cycling at C/10. Also, we recently reported that a thin ALD Al2O3 coating with a thickness of ~5 A can enable natural graphite (NG) electrodes to exhibit remarkably durable cycling at 50 degrees C. The ALD-coated NG electrodes displayed a 98% capacity retention after 200 charge-discharge cycles. In contrast, bare NG showed a rapid decay. Additionally, Al2O3 ALD films with a thickness of 2 to 4 A have been shown to allow LiCoO2 to exhibit 89% capacity retention after 120 charge-discharge cycles performed up to 4.5 V vs Li/Li+. Bare LiCoO2 rapidly deteriorated in the first few cycles. The capacity fade is likely caused by oxidative decomposition of the electrolyte at higher potentials or perhaps cobalt dissolution. Interestingly, we have recently fabricated full cells of NG and LiCoO2 where we coated both electrodes, one or the other electrode as well as neither electrode. In creating these full cells, we observed some surprising results that lead us to obtain a greater understanding of the ALD coatings. We have also recently coated a binder free LiNi0.04Mn0.04Co02O2 electrode containing 5 wt% single-walled carbon nanotubes as the conductive additive and demonstrated both high rate capability as well as the ability to cycle the cathode to 5 V vrs. Li/Li+. Finally, we coated a Celgard (TM) separator and enabled stable cycling in a high dielectric electrolyte. These results will be presented in detail.

25 ENERGY STORAGE↗
DOE OSTI2012

New Density Functional Theory Approaches for Enabling Prediction of Chemical and Physical Properties of Plutonium and Other Actinides

Density Functional Theory (DFT) based Equation of State (EOS) construction is a prominent part of Sandia's capabilities to support engineering sciences. This capability is based on amending experimental data with information gained from computational investigations, in parts of the phase space where experimental data is hard, dangerous, or expensive to obtain. A prominent materials area where such computational investigations are hard to perform today because of limited accuracy is actinide and lanthanide materials. The Science of Extreme Environment Lab Directed Research and Development project described in this Report has had the aim to cure this accuracy problem. We have focused on the two major factors which would allow for accurate computational investigations of actinide and lanthanide materials: (1) The fully relativistic treatment needed for materials containing heavy atoms, and (2) the needed improved performance of DFT exchange-correlation functionals. We have implemented a fully relativistic treatment based on the Dirac Equation into the LANL code RSPt and we have shown that such a treatment is imperative when calculating properties of materials containing actinides and/or lanthanides. The present standard treatment that only includes some of the relativistic terms is not accurate enough and can even give misleading results. Compared to calculations previously considered state of the art, the Dirac treatment gives a substantial change in equilibrium volume predictions for materials with large spin-orbit coupling. For actinide and lanthanide materials, a Dirac treatment is thus a fundamental requirement in any computational investigation, including those for DFT-based EOS construction. For a full capability, a DFT functional capable of describing strongly correlated systems such as actinide materials need to be developed. Using the previously successful subsystem functional scheme developed by Mattsson et.al., we have created such a functional. In this functional the Harmonic Oscillator Gas is providing the necessary reference system for the strong correlation and localization occurring in actinides. Preliminary testing shows that the new Hao-Armiento-Mattsson (HAM) functional gives a trend towards improved results for the crystalline copper oxide test system we have chosen. This test system exhibits the same exchange-correlation physics as the actinide systems do, but without the relativistic effects, giving access to a pure testing ground for functionals. During the work important insights have been gained. An example is that currently available functionals, contrary to common belief, make large errors in so called hybridization regions where electrons from different ions interact and form new states. Together with the new understanding of functional issues, the Dirac implementation into the RSPt code will permit us to gain more fundamental understanding, both quantitatively and qualitatively, of materials of importance for Sandia and the rest of the Nuclear Weapons complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2010

MCNP Simulations of Measurement of Insulation Compaction in the Cryogenic Rocket Fuel Tanks at Kennedy Space Center by Fast/Thermal Neutron Techniques

MCNP simulations have been run to evaluate the feasibility of using a combination of fast and thermal neutrons as a nondestructive method to measure of the compaction of the perlite insulation in the liquid hydrogen and oxygen cryogenic storage tanks at John F. Kennedy Space Center (KSC). Perlite is a feldspathic volcanic rock made up of the major elements Si, AI, Na, K and 0 along with some water. When heated it expands from four to twenty times its original volume which makes it very useful for thermal insulation. The cryogenic tanks at Kennedy Space Center are spherical with outer diameters of 69-70 feet and lined with a layer of expanded perlite with thicknesses on the order of 120 cm. There is evidence that some of the perlite has compacted over time since the tanks were built 1965, affecting the thermal properties and possibly also the structural integrity of the tanks. With commercially available portable neutron generators it is possible to produce simultaneously fluxes of neutrons in two energy ranges: fast (14 Me V) and thermal (25 me V). The two energy ranges produce complementary information. Fast neutrons produce gamma rays by inelastic scattering, which is sensitive to Fe and O. Thermal neutrons produce gamma rays by prompt gamma neutron activation (PGNA) and this is sensitive to Si, Al, Na, K and H. The compaction of the perlite can be measured by the change in gamma ray signal strength which is proportional to the atomic number densities of the constituent elements. The MCNP simulations were made to determine the magnitude of this change. The tank wall was approximated by a I-dimensional slab geometry with an 11/16" outer carbon steel wall, an inner stainless wall and 120 cm thick perlite zone. Runs were made for cases with expanded perlite, compacted perlite or with various void fractions. Runs were also made to simulate the effect of adding a moderator. Tallies were made for decay-time analysis from t=0 to 10 ms; total detected gamma-rays; detected gamma-rays from thermal neutron reactions d. detected gamma-rays from non-thermal neutron reactions and total detected gamma-rays as a function of depth into the annulus volume. These indicated a number of possible independent metrics of perlite compaction. For example the count rate for perlite elements increased from 3600 to 8500 cps for an increase in perlite density from 6 lbs/lcf to 16.5 lbs/cf. Thus the MCNP simulations have confirmed the feasibility of using neutron methods to map the compaction of perlite in the walls of the cryogenic tanks.

Livingston, R. A.↗
DOE OSTI2025

Scanning Transmission Electron Microscopy–Atom Probe Tomography Correlative Analysis for the Characterization of Solute-defect Interactions

Atom probe tomography (APT) and (scanning) transmission electron microscopy ((S)TEM) are complementary techniques that provide spatially resolved chemical and structural information at the atomic scale. Here, in this study, we employ two different STEM/APT correlative analysis methods to investigate Cr segregation at dislocation loops in ultra-high purity Fe–Cr alloys. APT needles for the correlative analysis were extracted either from bulk material or from thinned TEM lamellae. STEM analysis was used to determine the Burgers vectors of ion-irradiation-induced dislocation loops, while APT reconstruction of the same region revealed the Cr segregation to these loops. We extended the g•b = 0 invisibility criterion of dislocation loops from TEM mode in a lamella to STEM mode in a needle-shaped specimen. STEM and APT analysis on the same needle provide straightforward correlative analysis, although it is limited by a small observation volume. In contrast, iterative STEM analysis of TEM lamellae, followed by the selective extraction of specific regions of interest for APT analysis, expands the observation area by up to 100 times but requires additional time-consuming steps for APT needle extraction from the lamellae.

47 OTHER INSTRUMENTATION↗
DOE OSTI2012

Structure and hydrogen adsorption properties in low density nanoporous carbons from simulations

We systematically model the hydrogen adsorption in nanoporous carbons over a wide range of carbon bulk densities (0.6 - 2.4 g/cm3) by using tight binding molecular dynamics simulations for the carbon structures and thermodynamics calculations of the hydrogen adsorption. The resulting structures are in good agreement with the experimental data of ultra-microporous carbon (UMC), a wood-based activated carbon, as indicated by comparisons of the microstructure at atomic level, pair distribution function, and pore size distribution. The hydrogen adsorption calculations in carbon structures demonstrate both a promising hydrogen storage capacity (excess uptake of 1.33 wt% at 298K and 5 MPa, for carbon structures at the lower range of densities) and a reasonable heat of adsorption (12-22 kJ/mol). This work demonstrates that increasing the heat of adsorption does not necessarily increase the hydrogen uptake. In fact, the available adsorption volume is as important as the isosteric heat of adsorption for hydrogen storage in nanoporous carbons.

08 HYDROGEN↗
DOE OSTI2012

Time dependent Schroedinger equation on arbitrary structured grids: Application to photoionization

A systematic technique for conservatively discretizing the time dependent Schroedinger equation on an arbitrary structured grid is given. Spatial differencing is carried out by finite volumes, and temporal differencing is carried out semi-implicitly. It is shown that the resulting algorithm conserves probability to within a round-off error regardless of the grid geometry. The algorithm is efficient for both serial and parallel computation. The conservative nature of the algorithm, and its phase accuracy, are demonstrated for a bound state, and for a free state in an electromagnetic field. The ionization rate for a hydrogen atom in a strong electromagnetic field is computed, and compared with the rate from tunneling theory. The regime of validity of tunneling theory is clarified.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2010

Structural evolution of Na{sub 0.5}K{sub 0.5}NbO{sub 3} at high temperatures

Changes in structure and dielectric properties at elevated temperatures have been investigated on single-crystals of sodium potassium niobate, Na{sub 0.5}K{sub 0.5}NbO{sub 3}, grown by the flux method. Single-crystal X-ray diffraction studies revealed that the crystals underwent orthorhombic-tetragonal and tetragonal-cubic phase transitions at 465 and 671 K during heating and 446 and 666 K during cooling, respectively. Both transitions were accompanied by volumetric discontinuities of collapse upon heating and expansion upon cooling, suggesting that the transitions were of the first order. The coordination numbers of an Nb showed a decreasing tendency with decreasing temperature, i.e., 6 in cubic, 5+1 in tetragonal and 4+2 in orthorhombic. An Na atom occupied a slightly different position from the K atom in 12-fold coordination, resulting in fewer coordination numbers of 8+4 in cubic and tetragonal and 7+5 in orthorhombic. The spontaneous polarisation (P{sub s}) estimated from the atom positions and formal charges were approximately 0.29 C m{sup -2} in orthorhombic and 0.18 C m{sup -2} in tetragonal. The contribution of the alkaline oxide components to P{sub s} was estimated to be approximately 15% in both ferroelectric forms. The temperature-induced transitions were also confirmed through the dielectric constant and dielectric loss at various frequencies and the differential scanning calorimetry. -- Graphical abstract: Changes in pseudocubic cell volume of an Na{sub 0.5}K{sub 0.5}NbO{sub 3} as a function of temperature; the inset is an enlargement near the transition between the orthorhombic and tetragonal forms. Display Omitted

36 MATERIALS SCIENCE↗
DOE OSTI2011

Treecode-based generalized Born method

We have developed a treecode-based O(N log N) algorithm for the generalized Born (GB) implicit solvation model. Our treecode-based GB (tGB) is based on the GBr6 [J. Phys. Chem. B 111, 3055 (2007)], an analytical GB method with a pairwise descreening approximation for the R6 volume integral expression. The algorithm is composed of a cutoff scheme for the effective Born radii calculation, and a treecode implementation of the GB charge–charge pair interactions. Test results demonstrate that the tGB algorithm can reproduce the vdW surface based Poisson solvation energy with an average relative error less than 0.6% while providing an almost linear-scaling calculation for a representative set of 25 proteins with different sizes (from 2815 atoms to 65456 atoms). For a typical system of 10k atoms, the tGB calculation is three times faster than the direct summation as implemented in the original GBr6 model. Thus, our tGB method provides an efficient way for performing implicit solvent GB simulations of larger biomolecular systems at longer time scales.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Optical antenna enhanced spontaneous emission

Significance Since the invention of the laser over 50 y ago, stimulated emission has been stronger and far more important than spontaneous emission, the ordinary light we are accustomed to. Indeed spontaneous emission has been looked down upon as a weak effect. Now a new science of enhanced spontaneous emission is emerging that makes spontaneous emission faster than stimulated emission. This new science depends upon the use of optical antennas to increase the spontaneous emission rate. Antennas emerged at the dawn of radio for concentrating electromagnetic energy to a small volume. Despite the importance of radio antennas, 100 y went by before optical antennas began to be used to help extract optical frequency radiation from very small sources such as dye molecules and quantum dots.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Lead apatites: structural variations among Pb 5 ( B O 4 ) 3 Cl with B = P (pyromorphite), As (mimetite) and V (vanadinite)

The crystal structure of four Pb apatite samples, Pb 5 ( B O 4 ) 3 Cl, was refined with synchrotron high-resolution powder X-ray diffraction data, Rietveld refinements, space group P 6 3 / m and Z = 2. For this isotypic series, B = P 5+ is pyromorphite, B = As 5+ is mimetite and B = V 5+ is vanadinite. The ionic radius for As 5+ (0.355 Å) is similar to that of V 5+ (0.335 Å), and this is twice as large as that for P 5+ (0.170 Å). However, the c unit-cell parameter for mimetite is surprisingly different from that of vanadinite, although their unit-cell volumes, V , are almost equal to each other. No explanation was available for this peculiar c -axis value for mimetite. Structural parameters such as average $\langle$ B —O$\rangle$ [4], $\langle$Pb1—O 9 $\rangle$ [9] and $\langle$Pb2—O 6 Cl 2 $\rangle$ [8] distances increase linearly with V (the coordination numbers for the cations are given in square brackets). Mimetite has a short Pb2—O1 distance, so the O1 oxygen atom interacts with the 6 s 2 lone-pair electrons of the Pb 2+ cation that causes the Cl—Cl distance (= c /2) to increase to the largest value in the series because of repulsion, which causes the c -axis to increase anomalously. Although Pb apatite minerals occur naturally in ore deposits, they are also formed as scaly deposits in lead water pipes that give rise to lead in tap water, as was found recently in Flint, Michigan, USA. It is important to identify Pb-containing phases in water-pipe deposits.

chemistry↗