Pd deposits on Ni(111): a theoretical study

The ASED-MO method has been used to gather electronic and energetic information on Pd deposits on Ni(111) and Pd atom inclusion in the first Ni layer since these model catalysts exhibit a striking catalytic efficiency towards butadiene hydrogenation. The electronic structure of Pd atoms is strongly altered compared with pure Pd. A Pd(4d)→Pd(5s) electronic transfer occurs in the case of the deposit when a slight similar transfer and a charge transfer from Pd to surrounding Ni takes place in the case of the inclusion. Those results are consistent with XPS experimental data. A low density of states, near the Fermi level, is also observed. The optimal geometrical situation for Pd deposits is found to be 2D-aggregates (in pseudoepitaxy or pseudomorphy with the underlying Ni surface, depending on the aggregate size). Small aggregates (part of the first Ni layer) are found to be the most stable in the case of a Pd inclusion in the Ni with a Pd---Pd distance of 2.64 Å, in agreement with available EXAFS experimental data.     

Stopping rules and backward error analysis for bound-constrained optimization

Termination criteria for the iterative solution of bound-constrained optimization problems are examined in the light of backward error analysis. It is shown that the problem of determining a suitable perturbation on the problem’s data corresponding to the definition of the backward error is analytically solvable under mild assumptions. Moreover, a link between existing termination criteria and this solution is clarified, indicating that some standard measures of criticality may be interpreted in the sense of backward error analysis. The backward error problem is finally considered from the multicriteria optimization point of view and some numerical illustration is provided.     

Auger electron emission in proton-induced interactions in living matter: A TILDA-V Monte Carlo tracking

The present work focuses on studying the contribution of the Auger electron emission in proton-induced interactions in biological matter. The Monte Carlo track-structure code, TILDA-V, was then used for modeling the protons beams of 10 keV to 100 MeV in biological matter, namely, water vapor and hydrated DNA. The main ionizing processes are described by means of an extensive set of ab initio differential and total cross sections computed within a quantum-mechanical CDW-EIS approximation.     

An exact method with variable fixing for solving the generalized assignment problem

We propose a simple exact algorithm for solving the generalized assignment problem. Our contribution is twofold: we reformulate the optimization problem into a sequence of decision problems, and we apply variable-fixing rules to solve these effectively. The decision problems are solved by a simple depth-first lagrangian branch-and-bound method, improved by our variable-fixing rules to prune the search tree. These rules rely on lagrangian reduced costs which we compute using an existing but little-known dynamic programming algorithm.     

Revisiting Born’s Rule through Uhlhorn’s and Gleason’s Theorems

In a previous article we presented an argument to obtain (or rather infer) Born’s rule, based on a simple set of axioms named “Contexts, Systems and Modalities" (CSM). In this approach, there is no “emergence”, but the structure of quantum mechanics can be attributed to an interplay between the quantized number of modalities that is accessible to a quantum system and the continuum of contexts that are required to define these modalities. The strong link of this derivation with Gleason’s theorem was emphasized, with the argument that CSM provides a physical justification for Gleason’s hypotheses. Here, we extend this result by showing that an essential one among these hypotheses—the need of unitary transforms to relate different contexts—can be removed and is better seen as a necessary consequence of Uhlhorn’s theorem.     

Equations du type de Monge-Ampère sur les variétés Riemanniennes compactes,III

Let (V_n, g) be a C^∞ compact Riemannian manifold without boundary. Given the following changes of metric: $\text{g′}{}_{\mathrm{?}}{}^{\mathrm{\pm }}\text{= g +}\text{Hess}\text{? ±}\text{l}\text{α}{}^2\text{(▽ ? ? ▽?),}\text{g}\text{?}{}^{\mathrm{\pm }}\text{= ±?g + α}{}^2\text{Hess}\text{?}$, where a is a fixed constant, we study the corresponding Monge-Ampère equations (1)^±$\text{Log}\text{(¦g′}{}_{\mathrm{?}}{}^{\mathrm{\pm }}\text{¦ ¦g¦}{}^{\mathrm{?1}}\text{) = F(P,▽?;?)}$, (2)^±$\text{Log}\text{(¦}\text{g}\text{?}{}_{\mathrm{?}}{}^{\mathrm{\pm }}\text{¦ ¦g¦}{}^{\mathrm{?1}}\text{) = F(P, ▽?; ?)}$. We first solve Eq. (2)^?, under some simple assumptions on F?C^∞. Then, using an appropriate change of functions that enables us to take advantage of the estimates just carried out for Eq. (2)^?, we extend to Eq.(1)^? all the results proved in our previous articles [5, 6] for the usual Monge-Ampère equation. Although equation (2)⁺ is not locally invertible, and does not even admit a solution for all $\text{F = λ? + ?, λ > 0, f ? C}{}^{\mathrm{\infty }}\text{(V}{}_{\mathrm{n}}\text{)}$, a similar change of functions leads to partial results about Eq. (1)⁺, via C² and C³ estimates for Eq. (2)⁺. Eventually we give some comments and errata of our previous article (P. Delanoë, J. Funct. Anal.41 (1981), 341–353).     

Non-parametric efficiency, progress and regress measures for panel data: Methodological aspects

This purely methodological paper deals with the rôle of time in non-parametric efficiency analysis. Using both FDH and DEA technologies, it first shows how each observation in a panel can be characterized in efficiency terms vis-à-vis three different kinds of frontiers: (i) ‘contemporaneous’, (ii) ‘sequential’, and (iii) ‘intertemporal’. These are then compared with window analysis. Next, frontier shifts ‘outward’ and ‘inward’, interpreted as progress or regress are considered for the two kinds of technologies, and computational methods are described in detail for evaluating such shifts in either case. These are also contrasted with what is measured by the ‘Malmquist’ productivity index. Finally, an alternative way of identifying progress and regress, independent of the frontier notion and referring instead to some ‘benchmark’ notion, is extended here to panel data.     

Pointwise gradient estimates of solutions to onedimensional nonlinear parabolic equations

We present here an improved version of the method introduced by the first author to derive pointwise gradient estimates for the solutions of one-dimensional parabolic problems. After considering a general qualinear equation in divergence form we apply the method to the case of a nonlinear diffusion-convection equation. The conclusions are stated first for classical solutions and then for generalized and mild solutions. In the case of unbounded initial datum we obtain several regularizing effects for t > 0. Some unilateral pointwise gradient estimates are also obtained. The case of the Dirichlet problem is also considered. Finally, we collect, in the last section, several comments showing the connections among these estimates and the study of the free boundaries associated to the solutions of the diffusion-convection equation.     

Evaluation of aortic stenosis severity using 4D flow jet shear layer detection for the measurement of valve effective orifice area

Aims

The objective of this study was to evaluate the potential of 4D flow MRI to assess valve effective orifice area (EOA) in patients with aortic stenosis as determined by the jet shear layer detection (JSLD) method.

Methods and Results

An in-vitro stenosis phantom was used for validation and in-vivo imaging was performed in 10 healthy controls and 40 patients with aortic stenosis. EOA was calculated by the JSLD method using standard 2D phase contrast MRI (PC-MRI) and 4D flow MRI measurements (EOA_JSLD-2D and EOA_JSLD-4D, respectively). As a reference standard, the continuity equation was used to calculate EOA (EOA_CE) with the 2D PC-MRI velocity field and compared to the EOA_JSLD measurements. The in-vitro results exhibited excellent agreement between flow theory (EOA = 0.78 cm²) and experimental measurement (EOA_JSLD-4D = 0.78 ± 0.01 cm²) for peak velocities ranging from 0.9 to 3.7 m/s. In-vivo results showed good correlation and agreement between EOA_JSLD-2D and EOA_CE (r = 0.91, p < 0.001; bias: − 0.01 ± 0.38 cm²; agreement limits: 0.75 to − 0.77 cm²), and between EOA_JSLD-4D and EOA_CE (r = 0.95, p < 0.001; bias: − 0.09 ± 0.26 cm²; limits: 0.43 to − 0.62 cm²).

Conclusion

This study demonstrates the feasibility of measuring EOA_JSLD using 4D flow MRI. The technique allows for optimization of the EOA measurement position by visualizing the 3D vena contracta, and avoids potential sources of EOA_CE measurement variability.     

Convergence de mesures spectrales aléatoires et applications à des principes d'invariance

Nous présentons un cadre unificateur pour un certain nombre de résultats connus de convergence en loi pour des processus admettant une représentation linéaire par rapport à un bruit blanc faible pour lequel il existe un principe dinvariance faible. Nous montrons que ce principe dinvariance est équivalent à la convergence dune suite de mesures aléatoires spectrales. Ceci permet daffaiblir les hypothèses usuelles et donc dobtenir des résultats nouveaux de convergence en loi, notamment pour des processus à longue portée.