Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

We use time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase. Different initial electronic excited states of the dication are obtained by removing electrons from different inner-shell orbitals of the neutral species. We show that shape-equivalent orbitals lead to very different fragmentation patterns revealing the importance of the intramolecular chemical environment. The results are in good agreement with ionion coincidence measurements of uracil collision with 100 keV protons.     

Unusual Surface Latent Heat Flux Variations and Their Critical Dynamics Revealed before Strong Earthquakes

We focus on the possible thermal channel of the well-known Lithosphere–Atmosphere–Ionosphere Coupling (LAIC) mechanism to identify the behavior of thermal anomalies during and prior to strong seismic events. For this, we investigate the variation of Surface Latent Heat Flux (SLHF) as resulting from satellite observables. We demonstrate a spatio-temporal variation in the SLHF before and after a set of strong seismic events occurred in Kathmandu, Nepal, and Kumamoto, Japan, having magnitudes of 7.8, 7.3, and 7.0, respectively. Before the studied earthquake cases, significant enhancements in the SLHF were identified near the epicenters. Additionally, in order to check whether critical dynamics, as the signature of a complex phenomenon such as earthquake preparation, are reflected in the SLHF data, we performed a criticality analysis using the natural time analysis method. The approach to criticality was detected within one week before each mainshock.     

Charge transfer and dissociation in collisions of metal clusters with atoms

We present a combined theoretical and experimental study of charge transfer and dissociation in collisions of slow Li31(2+) clusters with Cs atoms. We provide a direct quantitative comparison between theory and experiment and show that good agreement is found only when the exact experimental time of flight and initial cluster temperature are taken into account in the theoretical modeling. We demonstrate the validity of the simple physical image that consists in explaining evaporation as resulting from a collisional energy deposit due to cluster electronic excitation during charge transfer.     

Self-diffusion of uranium in uranium dicarbide UC2

The self-diffusion of uranium in uranium dicarbide, UC₂, was measured between 1670 and 2500 K using the α-energy degradation method with the thin layer condition and U-233 as tracer. The activation enthalpy was 5.7 ± 0.2 eV. A discontinuity was indicated at ≈ 2050 K, the transition temperature of α-UC₂ to β-UC₂.     

Photoemission on highT c superconductors

Ultrathin-layer (AlAs) _m (GaAs) _m superlattices withm = 1, 2, and 3 were grown by molecular beam epitaxy and characterized by x-ray diffraction and photoluminescence measurements. The appearance of distinct satellite peaks around the Bragg reflections demonstrate the formation of high-quality layered crystals. The observed luminescence shows a maximum at 2.033 eV form = 3, and the emission energy decreases form = 2 andm = 1 as well as for them = 4 superlattice. This result for the monolayer superlattice is in good agreement with recent theoretical calculations, and it shows that the (AlAs)₁(GaAs)₁ superlattice represents a new artificial semiconductor material with novel electronic properties.On leave from Mitsubishi Electric Corp., Central Research Laboratory, Amagasaki, Hyogo 661, JapanOn leave from Institute of Semiconductors, Academia Sinica, Beijing, PR China     

Optimal linear interpolation of multiple missing values

Statistical Inference for Stochastic Processes - The problem of linear interpolation in the context of a multivariate time series having multiple (possibly non-consecutive) missing values is...     

A PRESSURE-BASED ALGORITHM FOR HIGH-SPEED TURBOMACHINERY FLOWS

The steady state Navier–Stokes equations are solved in transonic flows using an elliptic formulation. A segregated solution algorithm is established in which the pressure correction equation is utilized to enforce the divergence-free mass flux constraint. The momentum equations are solved in terms of the primitive variables, while the pressure correction field is used to update both the convecting mass flux components and the pressure itself. The velocity components are deduced from the corrected mass fluxes on the basis of an upwind-biased density, which is a mechanism capable of overcoming the ellipticity of the system of equations, in the transonic flow regime. An incomplete LU decomposition is used for the solution of the transport-type equations and a globally minimized residual method resolves the pressure correction equation. Turbulence is resolved through the k–ε model. Dealing with turbomachinery applications, results are presented in two-dimensional compressor and turbine cascades under design and off-design conditions. © 1997 John Wiley & Sons, Ltd.     

Exit Times,Overshoot and Undershoot for a Surplus Process in the Presence of an Upper Barrier

We study the movement of a surplus process with initial capital u in the presence of two barriers: a lower barrier at zero and an upper barrier at b (b > u). More specifically, we consider the behaviour of the surplus: (a) in continuous time; and (b) only at claim arrival times. For each of these cases, we find the expected time until the process exits the interval [0,b]. We also obtain results related to the undershoot and overshoot of the surplus which, in particular for case (b) above, are derived under the assumption that the distribution of claim sizes and/or claim interarrival times belongs to the mixed Erlang class. In the final section we discuss the implementation of the methods in a number of examples using computer algebra software. These examples illustrate the efficiency of the methods even in fairly complicated cases.