Search results for "Dynamics"
showing 10 items of 9782 documents
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
2020
Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind,…
Realization of time-resolved two-vacuum-ultraviolet-photon ionization
2009
International audience; Ultrafast dynamics of excited molecules is studied through time-resolved two-vacuum-ultraviolet (vuv)- photon ionization using a nonlinear volume autocorrelator unit. The two-vuv-photon process is induced by the intense fifth harmonic radiation of a femtosecond Ti:sapphire laser. In a proof-of-principle experiment, ultrafast dynamics of excited ethylene and oxygen molecules are investigated. Molecular decay times are deduced by comparing the experimental data with the results of a numerical model that accounts for the spatial and temporal characteristics of the harmonic field. The present experiments pave a convenient way for time domain investigations in the vuv-xuv s…
Spectroscopic studies of semiconducting single-walled carbon nanotubes
2010
The unique nature of optical properties of single-walled carbon nanotubes (SWCNT), together with their promising potential applications, have created enormous interest towards the photophysics of SWCNT. Many aspects of carbon nanotubes originate from the electronic structure of carbon honeycomb lattice and one-dimensionality. SWCNTs exist in various chiral structures and diameters, which the optical and electrical properties are dependent on. It has been discovered that SWCNT excited states are excitonic with strong Coulomb interaction between the electron and the hole. However, many features of excitons are not yet well defined, such as absorption cross-sections, fluorescence quantum yield…
Ski jumping takeoff in a wind tunnel with skis.
2011
The effect of skis on the force–time characteristics of the simulated ski jumping takeoff was examined in a wind tunnel. Takeoff forces were recorded with a force plate installed under the tunnel floor. Signals from the front and rear parts of the force plate were collected separately to examine the anteroposterior balance of the jumpers during the takeoff. Two ski jumpers performed simulated takeoffs, first without skis in nonwind conditions and in various wind conditions. Thereafter, the same experiments were repeated with skis. The jumpers were able to perform very natural takeoff actions (similar to the actual takeoff) with skis in wind tunnel. According to the subjective feeling of the…
Il dynamic business model: una prospettiva dinamica per la progettazione dei modelli di business
2017
Building on the extant literature on business modelling and focussing on start-up firms, this article aims at exploring the combination between conventional business model schemes and System Dynamics methodology with the intent to overcome those limitations related to a static design approach. By mapping the multiple key elements underlying value creation processes – linked according to a cause-and-effect perspective – and with the support of a simulation-based methodology, entrepreneurs may experiment and understand how the firm reacts to strategic and organizational changes in terms of performance, innovation and value creation.
Inferring directionality of coupled dynamical systems using Gaussian process priors: Application on neurovascular systems
2022
Dynamical system theory has recently shown promise for uncovering causality and directionality in complex systems, particularly using the method of convergent cross mapping (CCM). In spite of its success in the literature, the presence of process noise raises concern about CCM's ability to uncover coupling direction. Furthermore, CCM's capacity to detect indirect causal links may be challenged in simulated unidrectionally coupled Rossler-Lorenz systems. To overcome these limitations, we propose a method that places a Gaussian process prior on a cross mapping function (named GP-CCM) to impose constraints on local state space neighborhood comparisons. Bayesian posterior likelihood and…
Influence of the Resin Layer Thickness at the Interface of Hybrid Metal-composite Co-cured Joints
2011
As discussed in literature, the accurate analysis of the modern co-cured joints between composite materials or between a metal and a composite material (hybrid joints) is complicated by the influence of the interface resin layer on the interface singular stress field. In such joints, in fact, there is not a proper adhesive layer and the thickness of the resin layer, that plays the role of the adhesive, is not constant due to the presence of the reinforcing fibers in the composite adherent. For this reason several authors assume that a generic co-cured joint can not be studied as a simple bi-material joint, without considering the particular characteristics of the actual resin layer. This pr…
Cosolutes affect structure and dynamics of myoglobin-trehalose amorphous systems: a FTIR and MD study
2013
Sulfonamide moiety as "molecular chimera" in the design of new drugs.
2021
Background: The -SO2NH- group is of great significance in modern pharmaceutical use since, in sulfa-drugs, it is possible to introduce easily chemical modifications, and even small changes may lead to an improved version of an already existing drug. Objective: This paper aims to describe updated information in the sulfonamide field with a particular focus on new mechanisms of action, especially if discovered by employing computational approaches. Methods: Research articles that focused on the use of the sulfonamide moiety for the design, synthesis, and in vitro/in vivo tests of various diseases were collected from various search engines like PubMed, Science Direct, Google Scholar, and Scop…
CO(2)-water supercritical mixtures: Test of a potential model against neutron diffraction data
2007
Abstract A neutron diffraction experiment on supercritical mixtures of water and CO 2 at two concentrations is presented. Data are analyzed within the EPSR framework and the water–water and water–CO 2 radial distribution functions are compared with those calculated by a Molecular Dynamics simulation performed by using the TIPS2 and EPM-M potential models for water and CO 2 respectively. It is found that the Molecular Dynamics simulation reproduces the overall shape of the site–site radial distribution functions, although missing a few subtle changes brought along when the CO 2 concentration is increased.