Non-destructive imaging of an individual protein

The mode of action of proteins is to a large extent given by their ability to adopt different conformations. This is why imaging single biomolecules at atomic resolution is one of the ultimate goals of biophysics and structural biology. The existing protein database has emerged from X-ray crystallography, NMR or cryo-TEM investigations. However, these tools all require averaging over a large number of proteins and thus over different conformations. This of course results in the loss of structural information. Likewise it has been shown that even the emergent X-FEL technique will not get away without averaging over a large quantity of molecules. Here we report the first recordings of a protein at sub-nanometer resolution obtained from one individual ferritin by means of low-energy electron holography. One single protein could be imaged for an extended period of time without any sign of radiation damage. Since ferritin exhibits an iron core, the holographic reconstructions could also be cross-validated against TEM images of the very same molecule by imaging the iron cluster inside the molecule while the protein shell is decomposed

A preliminary systems-engineering study of an advanced nuclear-electrolytic hydrogen-production facility

An advanced nuclear-electrolytic hydrogen-production facility concept was synthesized at a conceptual level with the objective of minimizing estimated hydrogen-production costs. The concept is a closely-integrated, fully-dedicated (only hydrogen energy is produced) system whose components and subsystems are predicted on ''1985 technology.'' The principal components are: (1) a high-temperature gas-cooled reactor (HTGR) operating a helium-Brayton/ammonia-Rankine binary cycle with a helium reactor-core exit temperature of 980 C, (2) acyclic d-c generators, (3) high-pressure, high-current-density electrolyzers based on solid-polymer electrolyte technology. Based on an assumed 3,000 MWt HTGR the facility is capable of producing 8.7 million std cu m/day of hydrogen at pipeline conditions, 6,900 kPa. Coproduct oxygen is also available at pipeline conditions at one-half this volume. It has further been shown that the incorporation of advanced technology provides an overall efficiency of about 43 percent, as compared with 25 percent for a contemporary nuclear-electric plant powering close-coupled contemporary industrial electrolyzers

Structure prediction of (BaO)n nanoclusters for n⩽24 using an evolutionary algorithm

Knowing the structure of nanoclusters is relevant to gaining insight into their properties for materials design. Computational studies predicting their structure should aim to reproduce experimental results. Here, barium oxide was chosen for its suitability for both computational structure prediction and experimental structure determination. An evolutionary algorithm implemented within the KLMC structure prediction package was employed to find the thermodynamically most stable structures of barium oxide nanoclusters (BaO)n with n=4-18and24. Evolutionary algorithm runs were performed to locate local minima on the potential energy landscape defined using interatomic potentials, the structures of which were then refined using density functional theory. BaO clusters show greater preference than MgO for adopting cuts from its bulk phase, thus more closely resemble clusters of KF. (BaO)4, (BaO)6, (BaO)8, (BaO)10 and (BaO)16 should be magic number clusters and each are at least 0.03 eV/BaO more stable than all other PBEsol local minima clusters found for the same size

Synthesis target structures for alkaline earth oxide clusters

Knowing the possible structures of individual clusters in nanostructured materials is an important first step in their design. With previous structure prediction data for BaO nanoclusters as a basis, data mining techniques were used to investigate candidate structures for magnesium oxide, calcium oxide and strontium oxide clusters. The lowest-energy structures and analysis of some of their structural properties are presented here. Clusters that are predicted to be ideal targets for synthesis, based on being both the only thermally accessible minimum for their size, and a size that is thermally accessible with respect to neighbouring sizes, include global minima for: sizes n = 9, 15, 16, 18 and 24 for (MgO)n; sizes n = 8, 9, 12, 16, 18 and 24 for (CaO) n ; the greatest number of sizes of (SrO) n clusters (n = 8, 9, 10, 12, 13, 15, 16, 18 and 24); and for (BaO) n sizes of n = 8, 10 and 16

The geometry of a vorticity model equation

We provide rigorous evidence of the fact that the modified Constantin-Lax-Majda equation modeling vortex and quasi-geostrophic dynamics describes the geodesic flow on the subgroup of orientation-preserving diffeomorphisms fixing one point, with respect to right-invariant metric induced by the homogeneous Sobolev norm $H^{1/2}$ and show the local existence of the geodesics in the extended group of diffeomorphisms of Sobolev class $H^{k}$ with $k\ge 2$.Comment: 24 page

Harvesting the Promise of AOPs: An assessment and recommendations

The Adverse Outcome Pathway (AOP) concept is a knowledge assembly and communication tool to facilitate the transparent translation of mechanistic information into outcomes meaningful to the regulatory assessment of chemicals. The AOP framework and associated knowledgebases (KBs) have received significant attention and use in the regulatory toxicology community. However, it is increasingly apparent that the potential stakeholder community for the AOP concept and AOP KBs is broader than scientists and regulators directly involved in chemical safety assessment. In this paper we identify and describe those stakeholders who currently—or in the future—could benefit from the application of the AOP framework and knowledge to specific problems. We also summarize the challenges faced in implementing pathway-based approaches such as the AOP framework in biological sciences, and provide a series of recommendations to meet critical needs to ensure further progression of the framework as a useful, sustainable and dependable tool supporting assessments of both human health and the environment. Although the AOP concept has the potential to significantly impact the organization and interpretation of biological information in a variety of disciplines/applications, this promise can only be fully realized through the active engagement of, and input from multiple stakeholders, requiring multi-pronged substantive long-term planning and strategies

A structural evaluation of the tungsten isotopes via thermal neutron capture

Total radiative thermal neutron-capture $\gamma$-ray cross sections for the $^{182,183,184,186}$W isotopes were measured using guided neutron beams from the Budapest Research Reactor to induce prompt and delayed $\gamma$ rays from elemental and isotopically-enriched tungsten targets. These cross sections were determined from the sum of measured $\gamma$-ray cross sections feeding the ground state from low-lying levels below a cutoff energy, E$_{\rm crit}$, where the level scheme is completely known, and continuum $\gamma$ rays from levels above E$_{\rm crit}$, calculated using the Monte Carlo statistical-decay code DICEBOX. The new cross sections determined in this work for the tungsten nuclides are: $\sigma_{0}(^{182}{\rm W}) = 20.5(14)$ b and $\sigma_{11/2^{+}}(^{183}{\rm W}^{m}, 5.2 {\rm s}) = 0.177(18)$ b; $\sigma_{0}(^{183}{\rm W}) = 9.37(38)$ b and $\sigma_{5^{-}}(^{184}{\rm W}^{m}, 8.33 \mu{\rm s}) = 0.0247(55)$ b; $\sigma_{0}(^{184}{\rm W}) = 1.43(10)$ b and $\sigma_{11/2^{+}}(^{185}{\rm W}^{m}, 1.67 {\rm min}) = 0.0062(16)$ b; and, $\sigma_{0}(^{186}{\rm W}) = 33.33(62)$ b and $\sigma_{9/2^{+}}(^{187}{\rm W}^{m}, 1.38 \mu{\rm s}) = 0.400(16)$ b. These results are consistent with earlier measurements in the literature. The $^{186}$W cross section was also independently confirmed from an activation measurement, following the decay of $^{187}$W, yielding values for $\sigma_{0}(^{186}{\rm W})$ that are consistent with our prompt $\gamma$-ray measurement. The cross-section measurements were found to be insensitive to choice of level density or photon strength model, and only weakly dependent on E$_{\rm crit}$. Total radiative-capture widths calculated with DICEBOX showed much greater model dependence, however, the recommended values could be reproduced with selected model choices. The decay schemes for all tungsten isotopes were improved in these analyses.Comment: 25 pages, 15 figures, 15 table

Many-body approach to proton emission and the role of spectroscopic factors

The process of proton emission from nuclei is studied by utilizing the two-potential approach of Gurvitz and Kalbermann in the context of the full many-body problem. A time-dependent approach is used for calculating the decay width. Starting from an initial many-body quasi-stationary state, we employ the Feshbach projection operator approach and reduce the formalism to an effective one-body problem. We show that the decay width can be expressed in terms of a one-body matrix element multiplied by a normalization factor. We demonstrate that the traditional interpretation of this normalization as the square root of a spectroscopic factor is only valid for one particular choice of projection operator. This causes no problem for the calculation of the decay width in a consistent microscopic approach, but it leads to ambiguities in the interpretation of experimental results. In particular, spectroscopic factors extracted from a comparison of the measured decay width with a calculated single-particle width may be affected.Comment: 17 pages, Revte

Effects of T=0 two body matrix elements on M1 and Gamow-Teller transitions: isospin decomposition

We perform calculations for M1 transitions and allowed Gamow Teller (GT) transitions in the even-even Titanium isotopes - $^{44}$Ti, $^{46}$Ti, and $^{48}$Ti. We first do calculations with the FPD6 interaction. Then to study the effect of T=0 matrix elements on the M1 and GT rates we introduce a second interaction in which all the T=0 matrix elements are set equal to zero and a third in which all the T=0 matrix elements are set to a constant. For the latter two interactions the T=1 matrix elements are the same as for FPD6. We are thus able to study the effects of the fluctuating T=0 matrix elements on M1 and GT rates

Absence of squirt singularities for the multi-phase Muskat problem

In this paper we study the evolution of multiple fluids with different constant densities in porous media. This physical scenario is known as the Muskat and the (multi-phase) Hele-Shaw problems. In this context we prove that the fluids do not develop squirt singularities.Comment: 16 page