Search results for " surfaces"
showing 10 items of 176 documents
Numerical analysis of masonry structures via interface models
2001
The present paper is devoted to the theoretical formulation and numerical implementation of an interface model suitable to simulate the behavior of mortar joints in masonry structures. The interface laws are formulated in the framework of elasto-plasticity for non-standard materials in order to simulate the softening response which occurs along the decohesion process in presence of shear and tension tractions. A variable material dilatancy parameter is introduced together with a further geometrical dilatancy related to the roughness of contact surfaces after joint fracture. An asperity model is adopted with the aim to describe the evolution of the contact surface shape during the loss of co…
Computation of conical intersections by using perturbation techniques
2005
Multiconfigurational second-order perturbation theory, both in its single-state multiconfigurational second-order perturbation theory (CASPT2) and multistate (MS-CASPT2) formulations, is used to search for minima on the crossing seams between different potential energy hypersurfaces of electronic states in several molecular systems. The performance of the procedures is tested and discussed, focusing on the problem of the nonorthogonality of the single-state perturbative solutions. In different cases the obtained structures and energy differences are compared with available complete active space self-consistent field and multireference configuration interaction solutions. Calculations on dif…
Impurity analysis of JET DiMPle pulses
2021
Divertor monitoring pulses (DiMPle) have been run in JET from the C35 campaign onwards. They provide an opportunity to study the impurity contamination of the plasma when it is limited by different surfaces within the machine, as well as the longer term behaviour of the impurities. In these discharges the plasma is first limited on the outer wall, then on the inner wall and, subsequently, in the X-point configuration the outer strike point is positioned on the horizontal tile 5 of the machine followed by tile 6 and then the vertical tile 7. The present study details the impurity behaviour in the DiMPle pulses from JET-ILW campaigns C35 to C38, which ran from 2015 to 2019. The impurities can…
Multiconfigurational second-order perturbation study of the decomposition of the radical anion of nitromethane
2004
The doublet potential energy surfaces involved in the decomposition of the nitromethane radical anion (CH(3)NO(2) (-)) have been studied by using the multistate extension of the multiconfigurational second-order perturbation method (MS-CASPT2) in conjunction with large atomic natural orbital-type basis sets. A very low energy barrier is found for the decomposition reaction: CH(3)NO(2) (-)--[CH(3)NO(2)](-)--CH(3)+NO(2) (-). No evidence has been obtained on the existence of an isomerization channel leading to the initial formation of the methylnitrite anion (CH(3)ONO(-)) which, in a subsequent reaction, would yield nitric oxide (NO). In contrast, it is suggested that NO is formed through the …
Domain structure of epitaxial SrRuO3 thin films
2005
Growth of multidomains in epitaxial thin-film oxides is known to have a detrimental effect on some functional properties, and, thus, efforts are done to suppress them. It is commonly accepted that optimal properties of the metallic and ferromagnetic $\mathrm{SrRu}{\mathrm{O}}_{3}$ (SRO) epitaxies can only be obtained if vicinal $\mathrm{SrTi}{\mathrm{O}}_{3}$ (001) (STO) substrates are used. It is believed that this results from the suppression of multidomain structure in the SRO film. Here we revise this important issue. Nanometric films of SRO have been grown on STO(001) vicinal substrates with miscut $({\ensuremath{\theta}}_{V})$ angles in the $\ensuremath{\sim}0.04\ifmmode^\circ\else\te…
Computing the Arrangement of Circles on a Sphere, with Applications in Structural Biology
2009
International audience; Balls and spheres are the simplest modeling primitives after affine ones, which accounts for their ubiquitousness in Computer Science and Applied Mathematics. Amongst the many applications, we may cite their prevalence when it comes to modeling our ambient 3D space, or to handle molecular shapes using Van der Waals models. If most of the applications developed so far are based upon simple geometric tests between balls, in particular the intersection test, a number of applications would obviously benefit from finer pieces of information. Consider a sphere $S_0$ and a list of circles on it, each such circle stemming from the intersection between $S_0$ and another spher…
A First-Principles Study of the Ag/a-Al2O3(0001) Interface
2001
Ab initio simulations of the Ag/a-Al2O3(0001) interface have been performed for periodic slab models. We have considered Al- and O-terminated corundum surfaces, low and high substrate coverages by silver, as well as the two preferred Ag adsorption sites. The two different terminations give rise to qualitatively different results: silver physisorption on the Al-terminated substrate and chemisorption on O-terminated one. The latter could be treated as a possible model for the defective Al-terminated substrate, where the outermost aluminium ions are removed (completely or partly). This makes O-terminated surface highly reactive towards a deposited metal, in order to restore initial corundum st…
Growth of low-density vertical quantum dot molecules with control in energy emission
2010
This article is distributed under the terms of the Creative Commons Attribution Noncommercial License.-- This article is part of the series 8th International Workshop on Epitaxial Semiconductors on Patterned Substrates and Novel Index Surfaces.
Optical Gating of Photosensitive Synthetic Ion Channels
2011
4-oxo-4-(pyren-4-ylmethoxy) butanoic acid is used as a photolabile protecting group to show the optical gating of nanofluidic devices based on synthetic ion channels. The inner surface of the channels is decorated with monolayers of photolabile hydrophobic molecules that can be removed by irradiation, which leads to the generation of hydrophilic groups. This process can be exploited in the UV-light-triggered permselective transport of ionic species in aqueous solution through the channels. The optical gating of a single conical nanochannel and multichannel polymeric membranes is characterised experimentally and theoretically by means of current-voltage and selective permeation measurements,…
UV Index experimental values on vertical surfaces
2011
UV erythemal irradiance (UVER) has been studied on a horizontal plane and on vertical surfaces with different orientations in Valencia, Spain. The evolution of the solar noon value and the maximum daily value over a year has been analysed from the instantaneous UVER taken every five minutes on the horizontal plane and on vertical surfaces with north, south, east and west orientations. The annual evolution of these values shows a sinusoidal form for all planes except for the vertical south plane with maxima in spring and autumn. The UV Index (UVI) on these planes was also determined. The percentage of coincidence of the UVI at solar noon and of the maximum daily UVER values, considering diff…