Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH

Parameterization of a reactive force field for NaH is done using ab initio derived data. The parameterized force field(ReaxFFNaH) is used to study the dynamics governing hydrogen desorption in NaH. During the abstraction process of surface molecular hydrogen charge transfer is found to be well described by the parameterized force field. To gain more insight into the mechanism governing structural transformation of NaH during thermal decomposition a heating run in a molecular dynamics simulation is done. The result shows that a clear signature of hydrogen desorption is the fall in potential energy surface during heating

Spatio-temporal variability in accretion and erosion of coastal foredunes in the Netherlands: regional climate and local topography

Depending on the amount of aeolian sediment input and dune erosion, dune size and morphology change over time. Since coastal foredunes play an important role in the Dutch coastal defence, it is important to have good insight in the main factors that control these changes. In this paper the temporal variations in foredune erosion and accretion were studied in relation to proxies for aeolian transport potential and storminess using yearly elevation measurements from 1965 to 2012 for six sections of the Dutch coast. Longshore differences in the relative impacts of erosion and accretion were examined in relation to local beach width. The results show that temporal variability in foredune accretion and erosion is highest in narrow beach sections. Here, dune erosion alternates with accretion, with variability displaying strong correlations with yearly values of storminess (maximum sea levels). In wider beach sections, dune erosion is less frequent, with lower temporal variability and stronger correlations with time series of transport potential. In erosion dominated years, eroded volumes decrease from narrow to wider beaches. When accretion dominates, dune-volume changes are relatively constant alongshore. Dune erosion is therefore suggested to control spatial variability in dune-volume changes. On a scale of decades, the volume of foredunes tends to increase more on wider beaches. However, where widths exceed 200 to 300 m, this trend is no longer observed

Dystrophin Gene Mutation Location and the Risk of Cognitive Impairment in Duchenne Muscular Dystrophy

Contains fulltext : 88828.pdf (publisher's version ) (Open Access)BACKGROUND: A significant component of the variation in cognitive disability that is observed in Duchenne muscular dystrophy (DMD) is known to be under genetic regulation. In this study we report correlations between standardised measures of intelligence and mutational class, mutation size, mutation location and the involvement of dystrophin isoforms. METHODS AND RESULTS: Sixty two male subjects were recruited as part of a study of the cognitive spectrum in boys with DMD conducted at the Sydney Children's Hospital (SCH). All 62 children received neuropsychological testing from a single clinical psychologist and had a defined dystrophin gene (DMD) mutation; including DMD gene deletions, duplications and DNA point mutations. Full Scale Intelligence Quotients (FSIQ) in unrelated subjects with the same mutation were found to be highly correlated (r = 0.83, p = 0.0008), in contrast to results in previous publications. In 58 cases (94%) it was possible to definitively assign a mutation as affecting one or more dystrophin isoforms. A strong association between the risk of cognitive disability and the involvement of groups of DMD isoforms was found. In particular, improvements in the correlation of FSIQ with mutation location were identified when a new classification system for mutations affecting the Dp140 isoform was implemented. SIGNIFICANCE: These data represent one of the largest studies of FSIQ and mutational data in DMD patients and is among the first to report on a DMD cohort which has had both comprehensive mutational analysis and FSIQ testing through a single referral centre. The correlation between FSIQ results with the location of the dystrophin gene mutation suggests that the risk of cognitive deficit is a result of the cumulative loss of central nervous system (CNS) expressed dystrophin isoforms, and that correct classification of isoform involvement results in improved estimates of risk

The improved ARTEMIS IV multichannel solar radio spectrograph of the University of Athens

We present the improved solar radio spectrograph of the University of Athens operating at the Thermopylae Satellite Telecommunication Station. Observations now cover the frequency range from 20 to 650 MHz. The spectrograph has a 7-meter moving parabola fed by a log-periodic antenna for 100 650 MHz and a stationary inverted V fat dipole antenna for the 20 100 MHz range. Two receivers are operating in parallel, one swept frequency for the whole range (10 spectrums/sec, 630 channels/spectrum) and one acousto-optical receiver for the range 270 to 450 MHz (100 spectrums/sec, 128 channels/spectrum). The data acquisition system consists of two PCs (equipped with 12 bit, 225 ksamples/sec ADC, one for each receiver). Sensitivity is about 3 SFU and 30 SFU in the 20 100 MHz and 100 650 MHz range respectively. The daily operation is fully automated: receiving universal time from a GPS, pointing the antenna to the sun, system calibration, starting and stopping the observations at preset times, data acquisition, and archiving on DVD. We can also control the whole system through modem or Internet. The instrument can be used either by itself or in conjunction with other instruments to study the onset and evolution of solar radio bursts and associated interplanetary phenomena.Comment: Experimental Astronomy, Volume 21, Issue 1, pp.41-5

Sandbox university: Estimating influence of institutional action

The approach presented in this article represents a generalizable and adaptable methodology for identifying complex interactions in educational systems and for investigating how manipulation of these systems may affect educational outcomes of interest. Multilayer Minimum Spanning Tree and Monte-Carlo methods are used. A virtual Sandbox University is created in order to facilitate effective identification of successful and stable initiatives within higher education, which can affect students' credits and student retention - something that has been lacking up until now. The results highlight the importance of teacher feedback and teacher-student rapport, which is congruent with current educational findings, illustrating the methodology's potential to provide a new basis for further empirical studies of issues in higher education from a complex systems perspective

Semiempirical calculation of van der Waals coefficients for alkali-metal and alkaline-earth-metal atoms

The van der Waals coefficients, C-6, C-8, and C-10 for the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are estimated by a combination of ab initio and semiempirical methods. Polarizabilities and atom-wall coefficients are given as a diagnostic check, and the lowest order nonadiabatic dispersion coefficient, D-8 and the three-body coefficient, C-9 are also presented. The dispersion coefficients are in agreement with the available relativistic many-body perturbation theory calculations. The contribution from the core was included by using constrained sum rules involving the core polarizability and Hartree-Fock expectation values to estimate the f-value distribution

Ab initio studies of structures and properties of small potassium clusters

We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional theory with gradient corrected exchange-correlation functional. Using these optimized geometries we investigate the evolution of binding energy, ionization potential, and static polarizability with the increasing size of the clusters. The polarizabilities are calculated by employing Moller-Plesset perturbation theory and time dependent density functional theory. The polarizabilities of dimer and tetramer are also calculated by employing large basis set coupled cluster theory with single and double excitations and perturbative triple excitations. The time dependent density functional theory calculations of polarizabilities are carried out with two different exchange-correlation potentials: (i) an asymptotically correct model potential and (ii) within the local density approximation. A systematic comparison with the other available theoretical and experimental data for various properties of small potassium clusters mentioned above has been performed. These comparisons reveal that both the binding energy and the ionization potential obtained with gradient corrected potential match quite well with the already published data. Similarly, the polarizabilities obtained with Moller-Plesset perturbation theory and with model potential are quite close to each other and also close to experimental data.Comment: 33 pages including 10 figure

Knot-isomers of Moebius Cyclacene: How Does the Number of Knots Influence the Structure and First Hyperpolarizability?

Four large ring molecules composed by 15 nitrogen-substituted benzene rings, named as "knot-isomers of Moebius cyclacene", i.e. non-Moebius cyclacenes without a knot (0), Moebius cyclacenes with a knot (1), non-Moebius cyclacenes with two knots (2), and Moebius cyclacenes with three knots (3), are systematically studied for their structures and nonlinear optical properties. The first hyperpolarizability (beta_0) values of these four knot-isomers structures are 4693 (0) < 10484 (2) < 25419 (3) < 60846 au (1). The beta_0 values (60846 for 1, 10484 for 2 and 25419 au for 3) of the knot-isomers with knot(s) are larger than that (4693 au for 0) of the knot-isomer without a knot. It shows that the beta_0 value can be dramatically increases (13 times) by introducing the knot(s) to the cyclacenes structures. It is found that introducing knots to cyclacenes is a new means to enhance the first hyperpolarizability.Comment: 12 pages, 4 figure