Strongly internal sets and generalized smooth functions

Based on a refinement of the notion of internal sets in Colombeau's theory, so-called strongly internal sets, we introduce the space of generalized smooth functions, a maximal extension of Colombeau generalized functions. Generalized smooth functions as morphisms between sets of generalized points form a sub-category of the category of topological spaces. In particular, they can be composed unrestrictedly.     

Solvothermal Transformation of a Calcium Oleate Precursor into Large‐Sized Highly Ordered Arrays of Ultralong Hydroxyapatite Microtubes

Hydroxyapatite (HAP), a well‐known member of the calcium phosphate family, is the major inorganic component of bones and teeth in vertebrates. The highly ordered arrays of HAP structures are of great significance for hard tissue repair and for understanding the formation mechanisms of bones and teeth. However, the synthesis of highly ordered HAP structure arrays remains a great challenge. In this work, inspired by the ordered structure of tooth enamel, we have successfully synthesized three‐dimensional bulk materials with large sizes (millimeter scale) that are made of highly ordered arrays of ultralong HAP microtubes (HOAUHMs) by solvothermal transformation of calcium oleate precursor. The core–shell‐structured oblate sphere consists of a core that is composed of HAP nanorods and a shell that consists of highly ordered HAP microtube arrays. The prepared HOAUHMs are large: 6.0 mm in diameter and up to 1.4 mm in thickness. With increasing solvothermal reaction time, the HOAUHMs grow larger; the microtubes become more uniform and more ordered. This work provides a new synthetic method for synthesizing highly ordered arrays of uniform HAP ultralong microtubes that are promising for biomedical applications.     

An Iterative Method of Point Mapping under Cell Reference for the Global Analysis: Theory and a Multiscale Reference Technique

In iterative method of Point Mapping under Cell Reference, a cell co-ordinate system, called cell reference, is built to identify the subregions (cells) in the state space. When the cell reference is equipped with the so-called characteristic functions, it can work as an inspector or a recorder to derive the local dynamics of the subregions from the information provided by the trajectories passing through them. This method can retain the accuracy of the Point Mapping Method but greatly reduce the computational work. In this paper, the theoretic basis for this method is first discussed and a multiscale reference technique is then devised which can select an optimal cell reference and make the method more practicable. Finally, an example for application is presented. It is shown that the present method cannot only accurately and efficiently depict the basins of attraction of a dynamical system but also potentially detect other characteristics of the system.     

PROGRESS IN THREE-DIMENSIONALLY ORDERED SELF-ASSEMBLY OF COLLOIDAL SiO2 PARTICLES

Three-dimensionally ordered self-assembly of monodispersed colloidal SiO2 particles involving a structure with periodic alternation of refractive indices represents an advanced field of particuology, colloidal chemistry, materials science, optical physics and information science. Study on such self-assembly not only lays the foundation for the development of advanced functional materials, but also is significant in understanding the principles of nano- and micro-scele processes. Recent progress in three-dimensionally ordered self-assembly of colloidal SiO2 particles is reviewedinclusive of the authors‘‘ investigations.     

Generalized Newton methods for crack problems with nonpenetration condition

A class of semismooth Newton methods for unilaterally constrained variational problems modeling cracks under a nonpenetration condition is introduced and investigated. On the continuous level, a penalization technique is applied that allows to argue generalized differentiability of the nonlinear mapping associated to its first‐order optimality characterization. It is shown that the corresponding semismooth Newton method converges locally superlinearly. For the discrete version of the problem, fast local as well as global and monotonous convergence of a discrete semismooth Newton method are proved. A comprehensive report on numerical tests for the two‐dimensional Lamé problem with three collinear cracks under the nonpenetration condition ends the article. © 2004 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2005     

Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor

A full implementation of the analytical stress tensor for periodic systems is reported in the TURBOMOLE program package within the framework of Kohn–Sham density functional theory using Gaussian-type orbitals as basis functions. It is the extension of the implementation of analytical energy gradients (Lazarski et al., Journal of Computational Chemistry 2016, 37, 2518–2526) to the stress tensor for the purpose of optimization of lattice vectors. Its key component is the efficient calculation of the Coulomb contribution by combining density fitting approximation and continuous fast multipole method. For the exchange-correlation (XC) part the hierarchical numerical integration scheme (Burow and Sierka, Journal of Chemical Theory and Computation 2011, 7, 3097–3104) is extended to XC weight derivatives and stress tensor. The computational efficiency and favorable scaling behavior of the stress tensor implementation are demonstrated for various model systems. The overall computational effort for energy gradient and stress tensor for the largest systems investigated is shown to be at most two and a half times the computational effort for the Kohn–Sham matrix formation. © 2019 Wiley Periodicals, Inc.     

Dense Packing on Uniform Lattices

We study the Hard Core Model on the graphs G obtained from Archimedean tilings i.e. configurations in {0,1} ^G with the nearest neighbor 1’s forbidden. Our particular aim in choosing these graphs is to obtain insight to the geometry of the densest packings in a uniform discrete set-up. We establish density bounds, optimal configurations reaching them in all cases, and introduce a probabilistic cellular automaton that generates the legal configurations. Its rule involves a parameter which can be naturally characterized as packing pressure. It can have a critical value but from packing point of view just as interesting are the noncritical cases. These phenomena are related to the exponential size of the set of densest packings and more specifically whether these packings are maximally symmetric, simple laminated or essentially random packings. Research partially supported by The Finnish Academy of Science and Letters.     

Coherence vortices of partially coherent beams in the far field

Based on the propagation law of cross-spectral density function, studied in this paper are the coherence vortices of partially coherent, quasi-monochromatic singular beams with Gaussian envelope and Schell-model correlator in the far field, where our main attention is paid to the evolution of far-field coherence vortices into intensity vortices of fully coherent beams. The results show that, although there are usually no zeros of intensity in partially coherent beams with Gaussian envelope and Schell-model correlator, zeros of spectral degree of coherence exist. The coherence vortices of spectral degree of coherence depend on the relative coherence length, mode index and positions of pairs of points. If a point and mode index are kept fixed, the position of coherence vortices changes with the increase of the relative coherence length. For the low coherent case there is a circular phase dislocation. In the coherent limit coherence vortices become intensity vortices of fully coherent Laguerre--Gaussian beams.     

Genetic Algorithm for the Jump Number Scheduling Problem

This paper introduces genetic algorithms for the jump number scheduling problem. Given a set of tasks subject to precedence constraints, the problem is to construct a schedule to minimize the number of jumps. We show that genetic algorithms outperform the previously known Knuth and Szwarcfiter's exhaustive search algorithm when applied to some classes of orders in which no polynomial time algorithms exist in solving the jump number problem. Values for various parameters of genetic jump number algorithms are tested and results are discussed.     

Lyapunov-Like Solutions to Stability Problems for Discrete-Time Systems on Asymptotically Contractive Sets

This paper presents new criteria for stability properties of discrete-time non-stationary systems. The criteria are based on the concept of asymptotically contractive sets. As a result, general necessary conditions are established for asymptotic stability of the zero equilibrium state, the instantaneous asymptotic stability domain of which can be either time-invariant or time-varying and then possibly asymptotically contractive. It is shown that the classical Lyapunov stability conditions including the invariance principle by LaSalle cannot be applied to the stability test as soon as the system instantaneous domain of asymptotic stability is asymptotically contractive. In order to investigate asymptotic stability of the zero state in such a case novel criteria are established. Under the criteria the total first time difference of a system Lyapunov function may be non-positive only and still can guarantee asymptotic stability of the zero state. The results are illustrated by examples.