A mapping strategy for the identification of structural systems

In this paper an alternative approach for identification problems is discussed. Unlike existing methods, this new approach combines in a general way finite differences and function approximation and is herein used for the identification of a particular system in structural dynamics, that is the damped Duffing oscillator subject to a swept-sine excitation. The solution obtained by means of the proposed method has been compared with the one obtained by a neural network. The present method gives better results at a low computational cost, with the advantage of solutions in explicit form. Besides, it is possible to prove that the solutions are stable and that from this new approach one can deduce, as a particular case, the approximation previously proposed by other authors.     

The effect of increasing the excitation level of the sodium atom on the structure of the NaArn polyatomic exciplexes

In this work, the geometrical structures, the formation energies, and electronic states of the Na(ms)Ar_n polyatomic exciplexes with m = 3-6 and n = 2-5 are studied by using a quantum-classical method. The interaction potential between an electronically excited sodium atom and argon atoms are calculated by using a one-electron model involving electron-Ar and electron-Na⁺ pseudopotentials, in which the Hamiltonian is diagonalized at every optimization step in the Basin Hopping algorithm. The relationship between the position of the electronically excited levels and the cluster geometry is investigated as a function of the excitation level and of the spatial extension of the excited electron orbital. We show that the equilibrium structures of the ground state Na(3s)Ar_n and those of the electronically excited states Na(4s)Ar_n, Na(5s)Ar_n, and Na(6s)Ar_n are significantly different. As a result of the detailed examination of the relationships between the geometrical structure and density distribution of the Na valence electron of the Na^∗Ar_n with n = 2-5 polyatomic exciplexes, we can see that for the Na(4s)Ar_n polyatomic exciplexes, the two extreme geometries, neutral Na(3s)Ar_n and ionic Na⁺Ar_n compete. It appears that none of them is the actual one. For Na(5s)Ar_n and Na(6s)Ar_n the valence electron is very weakly bound to the ionic core and described by a more diffused orbital so that the geometry and the formation energies of this excited state called Rydberg states converge towards those of the ionic cores.     

Graph theoretical duality perspective on conjugate structures and its applications

The paper shows that representing structures, beams and frames by mathematical models based on graph theory enables to provide new perspective on known conjugate structure theorems in mechanics. It is shown that the latter theorems can be derived from the graph theoretical duality principle applied upon the graph representations of the structures. The results reported indicate upon theoretical value of the approach, as the established mathematical foundation can be employed in a variety of mechanical disciplines.     

Structures and stabilities of the donor–acceptor complexes HXPY (X=Al,B; Y=H,F, OH)

The optimized geometries, complexation energies, etc. of HXPY (X?=?Al, B; Y?=?H, F, OH) donor–acceptor complexes have been investigated at the B3LYP/6-311+G(d,p), MP2/6-311+G(d,p) and/or CCSD(T)/6-311+G(d,p) levels. The results show that HBPY (Y?=?H, F, OH) is more stable than the corresponding HAlPY (Y?=?H, F, OH), F (or OH) substitution on phosphorus results in decreasing complex stability, and the stronger the electron-attracting nature of the substitution atom, the more stable the complex. Moreover, the thermodynamic and kinetic properties of the formation reaction of these donor–acceptor complexes were also examined within the temperature range 200–800?K using the general statistical thermodynamics and Eyring transition state theory with Wigner correction. It is concluded that the formation of HBPY is thermodynamically favoured over that of the corresponding HAlPY, especially at low temperature, and is kinetically favoured over that of the relevant HAlPY (Y?=?H, F, OH), especially at high temperature.     

Kink band propagation in layered structures

Confined layered structures in layer-parallel compression exhibit kink band deformation that has an associated severe initial instability. However, once the first kink band forms the system restabilizes and the bands then propagate in two mechanisms: band broadening and band progression. Previous work on triggering the initial instability and band broadening is now extended to include band progression. A new model for this propagation mechanism that successfully accounts for the modulating restabilizing response is presented and quantitative comparisons with the physical experiments yield excellent results.     

Statistical analysis of discrimination games

The hypothesis that meanings originate from discrimination tasks, in which an individual attempts to categorize N objects using a set of M sensory channels, is examined within a quantitative statistical perspective. Failure in discrimination triggers the refinement of a randomly-chosen sensory channel, starting thus an ongoing process, termed discrimination game, that ends only when all objects are differentiated. We show that the expected number of trials of a discrimination game diverges in the case of a single channel and scales with the power N^2/M for M ≥2.     

Structural stabilities and electronic structures of Ti atomic chains

The present first principles density-functional calculations reveal that titanium can form one-dimensional chains in linear, dimer, zigzag and ladder structures. The most stable structure is a zigzag chain with a unit cell rather close to an equilateral triangular geometry with four nearest neighbors. Two intermediary chains between the linear and zigzag ones have the ladder and dimer structure, respectively. Titanium can also form a metastable zigzag structure with an obtuse bond angle. It is important and interesting to find that during the elongation of the zigzag chain, the bond angle will shift abruptly from a sharp angle to an obtuse one at a critical point, and the bonding character also transforms from mainly metallic to more covalent. This is the first time that such a structural transition is discussed in the atomic chain system. The electronic structures of these one-dimensional titanium chains are also discussed.     

Exterior products of forms and the cohomology ring of a complex space

In recent publications, we have defined complexes of differential forms on analytic spaces which are resolutions of the constant sheaf. These complexes were used to prove the existence of a mixed Hodge structure on the cohomology of analytic spaces which possess kählerian hypercoverings, in particular, projective algebraic varieties. We define an exterior product on these forms, which induces the cup product on the cohomology of analytic spaces. The main difficulty is to prove that this exterior product is functorial with respect to morphisms of analytic spaces. This exterior product can be used to prove that the cup product is compatible with the mixed Hodge structure on the cohomology.     

Theoretical thermochemistry of some LiXHn and BeXHn compounds

Summary In this theoretical work, we consider the geometrical, electronic and energetic properties of some lithium and beryllium derivatives. The standard heats of formation of these compounds have been calculated at the MP4=SDTQ/6-31+G(2df, p)//MP2=FULL/6-31G(d, p) level. The values obtained at this level of the theory are also compared with the heats of formation deduced from a composite procedure in which it is assumed that some corrections can be treated separately and combined in an additive manner. We find that the values determined with the complete 6-31+G(2df, p) basis set are the more accurate.