Search results for "Mod"
showing 10 items of 39605 documents
Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.
2018
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in comp…
Derivation of a Homogenized Two-Temperature Model from the Heat Equation
2014
This work studies the heat equation in a two-phase material with spherical inclusions. Under some appropriate scaling on the size, volume fraction and heat capacity of the inclusions, we derive a coupled system of partial differential equations governing the evolution of the temperature of each phase at a macroscopic level of description. The coupling terms describing the exchange of heat between the phases are obtained by using homogenization techniques originating from [D. Cioranescu, F. Murat: Coll\`ege de France Seminar vol. 2. (Paris 1979-1980) Res. Notes in Math. vol. 60, pp. 98-138. Pitman, Boston, London, 1982.]
A Thermodynamically Consistent CZM for Low-Cycle Fatigue Analysis
2018
A cohesive zone model for low-cycle fatigue analysis is developed in a consistent thermodynamic framework of elastic-plastic-damage mechanics with internal variable. A specific fatigue activation condition allows to model the material degradation related to the elastic-plastic cyclic loading conditions, with tractions levels lower than the damage activation condition. A moving endurance surface, in the classic framework of kinematic hardening, enables a pure elastic behavior without any fatigue degradation for low levels loading conditions.
F-contractions of Hardy–Rogers-type and application to multistage decision
2016
We prove fixed point theorems for F-contractions of Hardy–Rogers type involving self-mappings defined on metric spaces and ordered metric spaces. An example and an application to multistage decision processes are given to show the usability of the obtained theorems.
A comprehensive probabilistic analysis of approximate SIR‐type epidemiological models via full randomized discrete‐time Markov chain formulation with…
2020
Spanish Ministerio de Economia y Competitividad, Grant/Award Number: MTM2017-89664-P; Generalitat Valenciana, Grant/Award Number: APOSTD/2019/128; Ministerio de Economia y Competitividad, Grant/Award Number: MTM2017-89664-P
Jakimovski–Leviatan operators of Kantorovich type involving multiple Appell polynomials
2019
Abstract The purpose of the present paper is to obtain the degree of approximation in terms of a Lipschitz type maximal function for the Kantorovich type modification of Jakimovski–Leviatan operators based on multiple Appell polynomials. Also, we study the rate of approximation of these operators in a weighted space of polynomial growth and for functions having a derivative of bounded variation. A Voronvskaja type theorem is obtained. Further, we illustrate the convergence of these operators for certain functions through tables and figures using the Maple algorithm and, by a numerical example, we show that our Kantorovich type operator involving multiple Appell polynomials yields a better r…
The uniform convergence of a double sequence of functions at a point and Korovkin-type approximation theorems
2020
Abstract In this paper, we introduce an interesting kind of convergence for a double sequence called the uniform convergence at a point. We give an example and demonstrate a Korovkin-type approximation theorem for a double sequence of functions using the uniform convergence at a point. Then we show that our result is stronger than the Korovkin theorem given by Volkov and present several graphs. Finally, in the last section, we compute the rate of convergence.
Voronovskaya type results and operators fixing two functions
2021
The present paper deals with positive linear operators which fix two functions. The transfer of a given sequence (Ln) of positive linear operators to a new sequence (Kn) is investigated. A general procedure to construct sequences of positive linear operators fixing two functions which form an Extended Complete Chebyshev system is described. The Voronovskaya type formula corresponding to the new sequence which is strongly influenced by the nature of the fixed functions is obtained. In the last section our results are compared with other results existing in literature.
Constant sign and nodal solutions for nonlinear robin equations with locally defined source term
2020
We consider a parametric Robin problem driven by a nonlinear, nonhomogeneous differential operator which includes as special cases the p-Laplacian and the (p,q)-Laplacian. The source term is parametric and only locally defined (that is, in a neighborhood of zero). Using suitable cut-off techniques together with variational tools and comparison principles, we show that for all big values of the parameter, the problem has at least three nontrivial smooth solutions, all with sign information (positive, negative and nodal).
Generalised bisection method for optimum ultrasonic ray tracing and focusing in multi-layered structures
2021
Ultrasonic testing has been used for many decades, proving itself very efficient for detecting defects in many industrial sectors. The desire to apply ultrasonic testing to geometrically complex structures, and to anisotropic, inhomogeneous materials, together with the advent of more powerful electronics and software, is constantly pushing the applicability of ultrasonic waves to their limits. General ray tracing models, suitable for calculating the proper incident angle of single element probes and the proper time delay of phased array, are currently required. They can support the development of new imaging techniques, as Full Matrix Capture and Total Focusing Method, and the execution of …