Clay swelling in dry supercritical carbon dioxide: Effects of interlayer cations on the structure, dynamics, and energetics of CO2 intercalation probed by XRD, NMR and GCMD simulations.
In situ XRD and NMR experiments combined with molecular dynamics simulations using the grand canonical ensemble (GCMD) show that cation size, charge and solvation energy play critical roles in determining the interlayer expansion of smectite clay minerals when exposed to dry supercritical CO2 under conditions relevant to the earthâ€™s upper crust, petroleum reservoirs, and geological CO2 sequestration conditions (323 K and 90 bar). The GCMD results show that the smectite mineral, hectorite, containing interlayer alkali and alkaline earth cations with relatively small ionic radii and high solvation and hydration energies (e.g., Li+, Na+ Mg2+, and Ca2+) does not intercalate dry CO2 and that the fully collapsed interlayer structure is the energetically most stable configuration. With increasing cation size and decreasing cation solvation energy, the energy barrier to CO2 intercalation decreases. With K+, Rb+, Cs+, Sr2+, and Ba2+ the monolayer structure is the stable configuration, and CO2 should spontaneously enter the interlayer. With Cs+ there is not even an energy barrier for CO2 intercalation, in agreement with the experimental XRD and NMR results that show clay layer expansion and CO2 incorporation. The number of intercalated CO2 molecules decreases with increasing size of the alkali cation but does not vary with ion size for the alkaline earth cations. 13C NMR spectroscopy and the GCMD simulations show that the average orientation of the intercalated CO2 molecules is with their O-C-O axes parallel to the basal clay surface and that they undergo a combination of rapid rotation about an axis perpendicular to the main molecular axis and wobbling motion with respect to the basal surface. Incorporation of CO2 in the interlayer decreases the coordination of Cs+ by the oxygen atoms of the basal surfaces, which is compensated by CO2 molecules entering their solvation shell, as predicted based on previously published NMR results. The GCMD simulations show that the strength of the interaction between the exchangeable cation and the clay structure dominates the intercalation energetics in dry scCO2. With relatively small cations, the cation-clay interactions outcompete cation solvation by CO2 molecules. The computed residence times for coordination among of interlayer species are consistent with the computed energetics.
We demonstrate evidence of coherent magnetic flux tunneling through superconducting nanowires patterned in a thin highly disordered NbN film. The phenomenon is revealed as a superposition of flux states in a fully metallic superconducting loop with the nanowire acting as an effective tunnel barrier for the magnetic flux, and reproducibly observed in different wires. The flux superposition achieved in the fully metallic NbN rings proves the universality of the phenomenon previously reported for InOx .We perform microwave spectroscopy and study the tunneling amplitude as a function of the wire width, compare the experimental results with theories, and estimate the parameters for existing theoretical models.
A multiscale concept for irradiated materials simulation is formulated based on coupling molecular dynamics simulations (MD) where the potential was obtained from ab initio data of energies of the basic defect structures, with kinetic mesoscale models. The evolution of a system containing self-interstitial atoms (SIAs) and vacancies in crystalline molybdenum is investigated by means of MD. The kinetics of formation of di-SIA clusters and SIA–vacancy recombination is analyzed via approaches used in the kinetic theory of radiation ageing. The effects of 1D diffusion of SIAs, temperature, and defect concentrations on the reaction rates are also studied. This approach can validate both the kinetic mechanisms and the appropriate kinetic coefficients, offering the potential to significantly reduce the uncertainty of the kinetic methodology and providing a powerful predictive tool for simulating irradiation behavior of nuclear materials.
The possibilities of computer experiments performed with the MDSLAGMELT v. 10.0 information-research system (IRS) with remote access are described. The main classes of mathematical models and methods and the sets of properties obtained in computer experiments are considered. An information model is developed for an oxide melt to study multidimensional composition–temperature–property–structure relations. A nanostructural model based on generalized graph network descriptors is considered in detail. The results of simulating the structure-sensitive properties of the SiO2–Na2O system using IRS are presented.
This book presents research dedicated to solving scientific and technological problems in many areas of electronics, photonics and renewable energy. Progress in information and renewable energy technologies requires miniaturization of devices and reduction of costs, energy and material consumption. The latest generation of electronic devices is now approaching nanometer scale dimensions; new materials are being introduced into electronics manufacturing at an unprecedented rate; and alternative technologies to mainstream CMOS are evolving. The low cost of natural energy sources have created economic barriers to the development of alternative and more efficient solar energy systems, fuel cells and batteries.
Nanotechnology is widely accepted as a source of potential solutions in securing future progress for information and energy technologies. Nanoscale Materials and Devices for Electronics, Photonics and Solar Energy features chapters that cover the following areas: atomic scale materials design, bio- and molecular electronics, high frequency electronics, fabrication of nanodevices, magnetic materials and spintronics, materials and processes for integrated and subwave optoelectronics, nanoCMOS, new materials for FETs and other devices, nanoelectronics system architecture, nano optics and lasers, non-silicon materials and devices, chemical and biosensors,quantum effects in devices, nano science and technology applications in the development of novel solar energy devices, and fuel cells and batteries.
This edition presents abstracts of the reports of the participants of the VI International conference "Advanced materials and technologies - 2014"
One of the key advances in genome assembly that has led to a significant improvement in contig lengths has been improved algorithms for utilization of paired reads (mate-pairs). While in most assemblers, mate-pair information is used in a post-processing step, the recently proposed Paired de Bruijn Graph (PDBG) approach incorporates the mate-pair information directly in the assembly graph structure. However, the PDBG approach faces difficulties when the variation in the insert sizes is high. To address this problem, we first transform mate-pairs into edge-pair histograms that allow one to better estimate the distance between edges in the assembly graph that represent regions linked by multiple mate-pairs. Further, we combine the ideas of mate-pair transformation and PDBGs to construct new data structures for genome assembly: pathsets and pathset graphs.
Papers about natural protection territories
We report room temperature injection lasing in the yellow–orange spectral range (599–605 nm) in (AlxGa1–x)0.5In0.5P–GaAs diodes with 4 layers of tensilestrained InyGa1–yP quantum dot-like insertions. The wafers were grown by metal–organic vapor phase epitaxy side-by-side on (811), (211) and (322) GaAs substrates tilted towards the <111> direction with respect to the (100) surface. Four sheets of GaP-rich quantum barrier insertions were applied to suppress leakage of non-equilibrium electrons from the gain medium. Laser diodes having a threshold current densities of ~7–10 kA/cm2 at room temperature were realized for both (211) and (322) surface orientations at cavity lengths of ~1mm. Emission wavelength at room temperature ~600 nm is shorter by ~8 nm than previously reported. As an opposite example, the devices grown on (811) GaAs substrates did not show lasing at room temperature.
Many environmental stimuli present a quasi-rhythmic structure at different timescales that the brain needs to decompose and integrate. Cortical oscillations have been proposed as instruments of sensory de-multiplexing, i.e., the parallel processing of different frequency streams in sensory signals. Yet their causal role in such a process has never been demonstrated. Here, we used a neural microcircuit model to address whether coupled theta–gamma oscillations, as observed in human auditory cortex, could underpin the multiscale sensory analysis of speech. We show that, in continuous speech, theta oscillations can flexibly track the syllabic rhythm and temporally organize the phoneme-level response of gamma neurons into a code that enables syllable identification. The tracking of slow speech fluctuations by theta oscillations, and its coupling to gamma-spiking activity both appeared as critical features for accurate speech encoding. These results demonstrate that cortical oscillations can be a key instrument of speech de-multiplexing, parsing, and encoding.
Let G be a semisimple algebraic group whose decomposition into the product of simple components does not contain simple groups of type A, and P⊆G be a parabolic subgroup. Extending the results of Popov , we enumerate all triples (G, P, n) such that (a) there exists an open G-orbit on the multiple flag variety G/P × G/P × . . . × G/P (n factors), (b) the number of G-orbits on the multiple flag variety is finite.
I give the explicit formula for the (set-theoretical) system of Resultants of m+1 homogeneous polynomials in n+1 variables