Search results for "Methods"
showing 10 items of 4526 documents
On the existence and multiplicity of solutions for Dirichlet's problem for fractional differential equations
2016
In this paper, by using variational methods and critical point theorems, we prove the existence and multiplicity of solutions for boundary value problem for fractional order differential equations where Riemann-Liouville fractional derivatives and Caputo fractional derivatives are used. Our results extend the second order boundary value problem to the non integer case. Moreover, some conditions to determinate nonnegative solutions are presented and examples are given to illustrate our results.
A geometrical criterion for nonexistence of constant-sign solutions for some third-order two-point boundary value problems
2020
We give a simple geometrical criterion for the nonexistence of constant-sign solutions for a certain type of third-order two-point boundary value problem in terms of the behavior of nonlinearity in the equation. We also provide examples to illustrate the applicability of our results.
Domain decomposition in the symmetric boundary element analysis
2002
Recent developments in the symmetric boundary element method (SBEM) have shown a clear superiority of this formulation over the collocation method. Its competitiveness has been tested in comparison to the finite element method (FEM) and is manifested in several engineering problems in which internal boundaries are present, i.e. those in which the body shows a jump in the physical characteristics of the material and in which an appropriate study of the response must be used. When we work in the ambit of the SBE formulation, the body is subdivided into macroelements characterized by some relations which link the interface boundary unknowns to the external actions. These relations, valid for e…
Multidomain boundary integral formulation for piezoelectric materials fracture mechanics
2001
Abstract A boundary element method and its numerical implementation for the analysis of piezoelectric materials are presented with the aim to exploit their features in linear electroelastic fracture mechanics. The problem is formulated employing generalized displacements, that is displacements and electric potential, and generalized tractions, that is tractions and electric displacement. The generalized displacements boundary integral equation is obtained by using the closed form of the piezoelasticity fundamental solutions. These are derived through a displacement based modified Lekhnitskii’s functions approach. The multidomain boundary element technique is implemented to achieve the numer…
Numerical Algorithms Based on Characteristic Domain Decomposition for Obstacle Problems
1997
A new numerical solution algorithm for obstacle problems is proposed, where the characteristic domain decomposition into active and inactive subdomains separated by the free boundary is approximated by a Schwarz method. Such an approach gives an opportunity to apply fast linear system solvers to genuinely non-linear obstacle problems. Other solution algorithms, like projected relaxation methods and active set strategies, are compared to the new solution algorithm. Numerical experiments related to the elastoplastic torsion problem are included showing the efficiency of the new approach.
A new force field including charge directionality for TMAO in aqueous solution
2016
We propose a new force field for trimethylamine N-oxide (TMAO), which is designed to reproduce the long-lived and highly directional hydrogen bond between the TMAO oxygen (OTMAO) atom and surrounding water molecules. Based on the data obtained by ab initio molecular dynamics simulations, we introduce three dummy sites around OTMAO to mimic the OTMAO lone pairs and we migrate the negative charge on the OTMAO to the dummy sites. The force field model developed here improves both structural and dynamical properties of aqueous TMAO solutions. Moreover, it reproduces the experimentally observed dependence of viscosity upon increasing TMAO concentration quantitatively. The simple procedure of the…
Calculation of the relative basicities of methylamines in solution
1990
Abstract The relative basicities in solution of the methylamines have been calculated using the model of Miertus, Scrocco and Tomasi to describe the solvent effect. The surface of the cavity is defined with the GEPOL method. The ab initio calculations have been performed using a 4-31G basis set. The relative order is reproduced using a combination of the gas-phase proton affinities obtained with quantum-mechanical methods by Eades, Weil, Dixon and Douglass and the solvation values obtained by us. The results seem to point out that the irregular order is not due to solvent but to basis-set effects.
The role of fire within Neolithic collective burials: Spatial analyses of cremains from the site of La Truie Pendue, France
2016
International audience; The use of collective graves is one of the main features of the western European Late Neolithic. A single gravesite received the successive deposition of dozens or sometimes hundreds of individuals. While cremations or even full-fired inhumation layers are often found within these funerary deposits, the actual role of fire is still poorly understood. Recently discovered within the important archaeological complex of Passy (Yonne, France), the burned collective grave of La Truie-Pendue provides an outstanding case study to examine the use of fire within Neolithic funerary rites. In this study, we develop a new contextual approach to bone alterations in order to recons…
Documenting carved stones by 3D modelling – Example of Mongolian deer stones
2018
Rock art studies are facing major technical challenges for extensive documentation. Nowadays, recording is essentially obtained from time-consuming tracing and rubbing, techniques that also require a high level of expertise. Recent advances in 3D modelling of natural objects and computational treatment of the modelled surfaces may provide an alternative, and reduce the current documentation bottleneck. The aim of this study is to examine the extent to which such treatments can be applied. The case study presented here concerns the famous deer stones erected by ancient Mongolian nomad populations. The 3D acquisition workflow is based on structure-from-motion, a versatile photogrammetric tech…
Application of SQMFF Vibrational Calculations to Transition States: DFT and ab Initio Study of the Kinetics of Methyl Azide and Ethyl Azide Thermoly…
1998
DFT including nonlocal corrections and ab initio calculations at MP2 and MP4 levels of theory have been performed in order to provide information concerning the mechanism of the rate limiting step of the thermal decomposition of methyl azide and ethyl azide. The chemically interesting points of the ground-state potential energy surface have been fully optimized, and a detailed normal-mode analysis for the reagents and the transition states is presented. The well-established scaled quantum mechanical force field method has been used to obtain reliable vibrational frequencies for these molecular structures. The force fields of transition states have been modified by using the scale factors co…