Search results for " Methods"
showing 10 items of 4102 documents
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.
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…
Modeling of Point Defects in Corundum Crystals
1994
Several different approaches including Hartree-Fock ab initio cluster calculations, semiempirical INDO calculations, and atom-atom potentials were used for modeling of the spatial and electronic structure as well as migration mechanisms of both intrinsic defects (self-trapped and defect-trapped holes, O and Al vacancies) and impurities (transition-metal ions like Co, Fe, Mg, Mn, Ti). The atomic structure of all hole centers is found to be similar to V[sub K] centers in alkali halides (two-site model); their formation is energetically favorable. The energy required for 60[degree] hole reorientations inside the basic oxygen triangles is found to be similar to both the energy for hops between …
A theoreticalab initiostudy on the H2NO + O3reaction
2003
The deviation of the NH2 pseudo-first-order decay Arrhenius plots of the NH2 + O3 reaction at high ozone pressures measured by experimentalists, has been attributed to the regeneration of NH2 radicals due to the subsequent reactions of the products of this reaction with ozone. Although these products have not yet been characterized experimentally, the radical H2NO has been postulated, because it can regenerate NH2 radicals through the reactions: H2NO + O3 NH2 + O2 and H2NO + O3 HNO + OH + O2. With the purpose of providing a reasonable explanation from a theoretical point of view to the kinetic observed behaviour of the NH2 + O3 system, we have carried ab initio electronic structure calculat…
The impact of theatrical experiences on young adults in Spain
2018
This study examines how young adults experience theatre and how this activity impacts their personal development. A total of 305 subjects, between 14 and 29 years old, completed the 'Theatre and me' (T&Y) battery of questions. Correlation and variance analysis were conducted considering age and gender. Older subjects reported that participating in drama activities has a greater impact on their lives, helps them to have a greater proclivity to take risks and to be more open-minded. With respect to gender, girls score higher than boys in 'Tolerance to RiskTaking and Commitment', 'Identity and Consciousness', Expression of Feeling' and 'Escape'