Coupling atomistic and finite element approaches for the simulation of optoelectronic devices

Multiscale methods coupling quantum mechanical/atomistic models such as envelope function and tight binding approaches with continuous media models e.g. for strain or electronic transport are very useful for an accurate simulation of modern and emerging electronic and optoelectronic devices based on nanostructured active regions. We present simulations using TiberCAD whose main focus is on providing an integrated multiscale/multiphysics simulation environment.     

A convolutional neural network approach to calibrating the rotation axis for X‐ray computed tomography

This paper presents an algorithm to calibrate the center‐of‐rotation for X‐ray tomography by using a machine learning approach, the Convolutional Neural Network (CNN). The algorithm shows excellent accuracy from the evaluation of synthetic data with various noise ratios. It is further validated with experimental data of four different shale samples measured at the Advanced Photon Source and at the Swiss Light Source. The results are as good as those determined by visual inspection and show better robustness than conventional methods. CNN has also great potential for reducing or removing other artifacts caused by instrument instability, detector non‐linearity, etc. An open‐source toolbox, which integrates the CNN methods described in this paper, is freely available through GitHub at tomography/xlearn and can be easily integrated into existing computational pipelines available at various synchrotron facilities. Source code, documentation and information on how to contribute are also provided.     

Near-Enantiopure Trimerization of 9-Ethynylphenanthrene on a Chiral Metal Surface

Enantioselectivity in heterogeneous catalysis strongly depends on the chirality transfer between catalyst surface and all reactants, intermediates, and the product along the reaction pathway. Herein we report the first enantioselective on-surface synthesis of molecular structures from an initial racemic mixture and without the need of enantiopure modifier molecules. The reaction consists of a trimerization via an unidentified bonding motif of prochiral 9-ethynylphenanthrene (9-EP) upon annealing to 500 K on the chiral Pd₃-terminated PdGa{111} surfaces into essentially enantiopure, homochiral 9-EP propellers. The observed behavior strongly contrasts the reaction of 9-EP on the chiral Pd₁-terminated PdGa{111} surfaces, where 9-EP monomers that are in nearly enantiopure configuration, dimerize without enantiomeric excess. Our findings demonstrate strong chiral recognition and a significant ensemble effect in the PdGa system, hence highlighting the huge potential of chiral intermetallic compounds for enantioselective synthesis and underlining the importance to control the catalytically active sites at the atomic level.     

Multiobjective Optimization of Fabrication Parameters of Jute Fiber/Polyester Composites with Egg Shell Powder and Nanoclay Filler

In the present study, a model is presented to optimize the fabrication parameters of natural fiber reinforced polyester matrix composites with dual fillers. In particular, jute fiber mat was chosen as reinforcement and eggshell powder (ESP) and montmorillonite nanoclay (NC) were selected as fillers. The weight per square meter (GSM) of the fiber, the weight percentage of ESP and NC have been chosen as independent variables and the influence of these variables on tensile, flexural and impact strength of the composite has been inspected. The permutations of the different combinations of factors are intended to accomplish higher interfacial strength with the lowest possible number of tested specimens. The experiments were designed by the Taguchi strategy and a novel multi-objective optimization technique named COPRAS (COmplex PRoportional ASsessment of alternatives) was used to determine the optimal parameter combinations. Affirmation tests were performed with the optimal parameter settings and the mechanical properties were evaluated and compared. Experimental results show that fiber GSM and eggshell powder content are significant variables that improve mechanical strength, while the nanoclay appears less important.     

An explicitly solvable kinetic model for semiconductors

We consider a simple model for the electron Boltzmann equation in a semiconductor and show that specific boundary value problems can be explicitly solved. Cases of both homogeneous and inhomogeneous electric fields are considered.     

Remarks on the modular operator and local observables

In this paper we give a characterization of the modular group of a von Neumann algebra , with a cyclic and separating vector, which provides at the same time a necessary and sufficient condition so that two von Neumann algebras ₁ and ₂, such that ₁₂, are the mutual commutants, i.e. ₁=₂.An application is made to the duality property in Quantum Field Theory, and we give a sufficient condition for PCT invariance in a theory of local observables.Partially supported by C.N.R.     

The torsion-free part of the Ziegler spectrum of orders over Dedekind domains

We study the R-torsion-free part of the Ziegler spectrum of an order Λ over a Dedekind domain R. We underline and comment on the role of lattices over Λ. We describe the torsion-free part of the spectrum when Λ is of finite lattice representation type.     

A generalization of local divergence measures

In this paper we propose a generalization of the concept of the local property for divergence measures. These new measures will be called g-local divergence measures, and we study some of their properties. Once this family is defined, a characterization based on Ling’s theorem is given. From this result, we obtain the general form of g-local divergence measures as a function of the divergence in each element of the reference set; this study is divided in three parts according to the cardinality of the reference set: finite, infinite countable or non-countable. Finally, we study the problem of componible divergence measures as a dual concept of g-local divergence measures.     

A Talenti Comparison Result for Solutions to Elliptic Problems with Robin Boundary Conditions

Comparison results of Talenti type for elliptic problems with Dirichlet boundary conditions have been widely investigated in recent decades. In this paper, we deal with Robin boundary conditions. Surprisingly, contrary to the Dirichlet case, Robin boundary conditions make the comparison sensitive to the dimension, and while the planar case seems to be completely settled, in higher dimensions some open problems are yet unsolved. © 2023 The Authors. Communications on Pure and Applied Mathematics published by Wiley Periodicals LLC.