Characterizing the ZrC(111)/c-ZrO2(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling

The mechanical and physical properties of zirconium carbide (ZrC) are limited to its ability to deteriorate in oxidizing environments. Low refractory oxides are typically formed as layers on ZrC surfaces when exposed to the slightest concentrations of oxygen. However, this carbide has a wide range of applications in nuclear reactor lines and nozzle flaps in the aerospace industry, just to name a few. To develop mechanically strong and oxygen-resistant ZrC materials, the need for studying and characterizing the oxidized layers, with emphasis on the interfacial structure between ZrC and the oxidized phases, cannot be understated. In this paper, the ZrC(111)//c-ZrO₂ (111) interface was studied by both finite temperature molecular dynamic simulation and DFT. The interfacial mechanical properties were characterized by the work of adhesion which revealed a Zr|OO|Zr|OO//ZrC(111) interface model as the most stable with an oxygen layer from ZrO₂ being deposited on the ZrC(111) surface. Further structural analysis at the interface showed a crack in the first ZrO₂ layer at the interfacial region. Investigations of the electronic structure using the density of state calculations and Bader charge analysis revealed the interfacial properties as local effects with no significant impacts in the bulk regions of the interface slab.     

Solitonic branes and wrapping rules

We show that the solitonic branes of ten-dimensional IIA/IIB string theory must satisfy, upon toroidal compactification, a specific wrapping rule in order to reproduce the number of half-supersymmetric solitonic branes that follows from a supergravity analysis. The realization of this wrapping rule suggests that IIA/IIB string theory contains a whole class of so-called ??non-standard?? Kaluza-Klein monopoles.     

Subtractive manufacturing with geminal powers:making good use of a bad wave function

The cluster Jastrow antisymmetric geminal power ansatz was recently introduced as a promising approach for treating weak and strong electron correlations simultaneously. One crucial aspect of this ansatz is that the Jastrow operator allows the geminal power to achieve size consistency through the deletion of unphysical ionic terms. Here, we present data suggesting that the effects of such deletions go much deeper, causing the geminal to ‘intentionally’ take on a highly unphysical form that, in the presence of the Jastrow's deletions, nonetheless results in an accurate final wave function, a process that we note is similar to the variation-after-projection approach of projected Hartree–Fock theory. Indeed, in both LiF and N₂, we show that the optimal geminal is quite unphysical if considered on its own, but in ways that the Jastrow easily corrects to yield a highly accurate final wave function.     

Metastability of MCM-41 and Al-MCM-41

The apparent stability of MCM-41 and Al-MCM-41 in water was appraised in a series of solubility experiments. MCM-41 is a siliceous, mesoporous material of hexagonal symmetry and exceptionally high surface area first synthesized in 1992. The dissolution experiments were carried out at several solid/water ratios: 1/200, 1/100, and 1/75. Results indicated that MCM-41 and Al-MCM-41 are more soluble than amorphous silica at ambient temperatures. Using standard thermodynamic data, a minimum Gibbs free energy of formation of -847.9 kJ/mol for MCM-41 was calculated compared to -848.85 kJ/mol for amorphous silica and -856.3 kJ/mol for quartz. X-ray diffraction (XRD) analyses of recovered solids indicated a progressive loss of crystallinity in MCM-41 and Al-MCM-41 over the 79 day dissolution experiment. BET nitrogen surface area analyses of recovered solids revealed no appreciable change in the surface area of either material after 79 days of reaction in water. Field emission scanning electron microscope (SEM) images taken of the 79 day MCM-41 sample showed some degradation of the initial structure-fine, worm-like particles.     

Rates of convergence of random walk on distance regular graphs

When run on any non-bipartite q-distance regular graph from a family containing graphs of arbitrarily large diameter d, we show that d steps are necessary and sufficient to drive simple random walk to the uniform distribution in total variation distance, and that a sharp cutoff phenomenon occurs. For most examples, we determine the set on which the variation distance is achieved, and the precise rate at which it decays. The upper bound argument uses spectral methods – combining the usual Cauchy-Schwarz bound on variation distance with a bound on the tail probability of a first-hitting time, derived from its generating function. Received: 2 April 1997 / Revised version: 10 May 1998     

FAIMS-MS-IR spectroscopy workflow: a multidimensional platform for the analysis of molecular isoforms

An original workflow allowing inline FAIMS separation, electrospray ionization, mass analysis and ion spectroscopy (IRMPD: InfraRed Multiple Photon Dissociation) is presented for multidimensional molecular analysis. This new instrument consists of an ultraFAIMS (Owlstone) device interfaced to a linear ion trap (LTQ XL Thermo Scientific) which was modified for IRMPD spectroscopy. Two modes of operation are demonstrated on an isomeric mixture of paracetamol and 2-phenylglycine. In the first mode a FAIMS (high-Field Asymmetric waveform Ion Mobility Spectrometry) separation of the isomers is performed with a static compensation field for mass- and isomer- selective ion spectroscopy. In the second mode, the compensation field is scanned while the ions are irradiated at a fixed wavenumber. The advantages of this workflow as compared to traditional FAIMS-MS and IRMPD spectroscopy are described. The potential of the two modes for molecular spectroscopy and analytical applications, in particular the new “omics” are discussed.     

Coherence Stability and Effect of Random Natural Frequencies in Populations of Coupled Oscillators

We consider the (noisy) Kuramoto model, that is a population of $N$ oscillators, or rotators, with mean-field interaction. Each oscillator has its own randomly chosen natural frequency (quenched disorder) and it is stirred by Brownian motion. In the limit $N \rightarrow \infty $ this model is accurately described by a (deterministic) Fokker–Planck equation. We study this equation and obtain quantitatively sharp results in the limit of weak disorder. We show that, in general, even when the natural frequencies have zero mean the oscillators synchronize (for sufficiently strong interaction) around a common rotating phase, whose frequency is sharply estimated. We also establish the stability properties of these solutions (in fact, limit cycles). These results are obtained by identifying the stable hyperbolic manifold of stationary solutions of an associated non disordered model and by exploiting the robustness of hyperbolic structures under suitable perturbations. When the disorder distribution is symmetric the speed vanishes and there is a one parameter family of stationary solutions, as pointed out by Sakaguchi (Prog Theor Phys 79:39–46, 1988): in this case we provide more precise stability estimates. The methods we use apply beyond the Kuramoto model and we develop here the case of active rotator models, that is the case in which the dynamics of each rotator in absence of interaction and noise is not simply a rotation.     

Nonlinear dynamics of a cracked rotor in a maneuvering aircraft

The nonlinear dynamics of a cracked rotor system in an aircraft maneuvering with constant velocity or acceleration was investigated, The influence of the aircraft climbing angle on the cracked rotor system response is of particular interest and the results show that the climbing angle can markedly affect the parameter range for bifurcation, for quasiperiodic response and for chaotic response as well as for system stability. Aircraft acceleration is also shown to significantly affect the nonlinear behavior of the cracked rotor system, illustrating the possibility for on-line rotor crack fault diagnosis.     

Noise radiated by a non-isothermal, temporal mixing layer

The ability of Lighthill's analogy to predict the sound radiated by a transitional mixing layer is evaluated by means of direct numerical simulation (DNS). The specific case of low Mach number flows with density variations is investigated. In order to limit the global computational cost, the acoustic source information is based on numerical results where the sound waves have been removed. It is shown that the low Mach number approximation coupled with the acoustic analogy can lead to very accurate predictions for the radiated sound if the acoustic sources in Lighthill's equation are taken into account carefully. Results for the acoustic intensity deduced from a repeated use of the Lighthill's analogy over a wide range of Mach numbers allow us to discuss the adequacy of scaling laws proposed by previous authors (J. Sound Vib. 28(3), 563–585, 1973; 31(4), 391–397, 1973; 48(1), 95–111, 1976) for the prediction of noise from hot jets.