Search results for "Computer simulation"
showing 10 items of 1054 documents
Vibrations and oscillations of tri-soliton molecules in a mode-locked fiber laser
2018
We present numerical simulations highlighting internal oscillations and vibrations within tri-soliton molecules generated by a mode-locked fiber laser. We highlight major qualitative differences as compared to two-soliton molecules.
Topological virtual screening: a way to find new anticonvulsant drugs from chemical diversity.
2003
A topological virtual screening (tvs) test is presented, which is capable of identifying new drug leaders with anticonvulsant activity. Molecular structures of both anticonvulsant-active and non active compounds, extracted from the Merck Index database, were represented using topological indexes. By means of the application of a linear discriminant analysis to both sets of structures, a topological anticonvulsant model (tam) was obtained, which defines a connectivity function. On the basis of this model, 41 new structures with anticonvulsant activity have been identified by a topological virtual screening.
Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse…
2008
The great cost associated with the development of new anabolic-androgenic steroid (AASs) makes necessary the development of computational methods that shorten the drug discovery pipeline. Toward this end, quantum, and physicochemical molecular descriptors, plus linear discriminant analysis (LDA) were used to analyze the anabolic/androgenic activity of structurally diverse steroids and to discover novel AASs, as well as also to give a structural interpretation of their anabolic-androgenic ratio (AAR). The obtained models are able to correctly classify 91.67% (86.27%) of the AASs in the training (test) sets, respectively. The results of predictions on the 10% full-out cross-validation test al…
Three dimensional numerical simulation of wind driven flows in closed channels and basins
2008
In the paper, a fully 3D finite-volume numerical model is developed and employed for the prediction of wind-induced flows in a regular channel and in a square basin with a complex bathymetry. Numerical results are compared with laboratory experiments.Numerical tests are then performed to investigate whether simplifying assumptions about the pressure distribution and the turbulente stresses representation can be employed in the simulation of wind-driven flows. The hydrostatic pressure assumption, resulting in the use of “quasi-3D” models, proved to be reasonably acceptable in order to obtain the vertical profile of the streamwise velocity component away from the boundaries. The quasi-3D mode…
Numerical simulation of wave energy production through experimental tool
2017
Wave energy is highly desirable resource and recent international reports underline its major relevance on global renewable energy in future. In general, the first step is a correct WEC (Wave Energy Converter) sizing and design. The aim of this paper is a presentation of an application of one experimental tool to define the external floating structure of WEC realized by University of Palermo. This new electric device could be another energy possibility for small islands in the Mediterranean Sea as Pantelleria, Lampedusa or Malta.
Analysis of the depth of field of integral imaging displays based on wave optics.
2013
In this paper, we analyze the depth of field (DOF) of integral imaging displays based on wave optics. With considering the diffraction effect, we analyze the intensity distribution of light with multiple micro-lenses and derive a DOF calculation formula for integral imaging display system. We study the variations of DOF values with different system parameters. Experimental results are provided to verify the accuracy of the theoretical analysis. The analyses and experimental results presented in this paper could be beneficial for better understanding and designing of integral imaging displays.
Considerations on the electromagnetic flow in Airy beams based on the Gouy phase
2012
We reexamine the Gouy phase in ballistic Airy beams (AiBs). A physical interpretation of our analysis is derived in terms of the local phase velocity and the Poynting vector streamlines. Recent experiments employing AiBs are consistent with our results. We provide an approach which potentially applies to any finite-energy paraxial wave field that lacks a beam axis. This research was funded by the Spanish Ministry of Economy and Competitiveness under the project TEC2009-11635.
Modeling propagation for high-power cylindrical microwave applicators
2001
In this letter, the dispersion characteristics and energy configurations of a cylindrical partially filled waveguide or lossy multilayered rod shielded by a metallic enclosure are presented for several modes. These parameters are obtained by a numerical simulation based on the residues theory. © 2001 John Wiley & Sons, Inc. Microwave Opt Technol Lett 30: 192–195, 2001.
Estimation of peak capacity based on peak simulation.
2018
Peak capacity (PC) is a key concept in chromatographic analysis, nowadays of great importance for characterising complex separations as a criterion to find the most promising conditions. A theoretical expression for PC estimation can be easily deduced in isocratic elution, provided that the column plate count is assumed constant for all analytes. In gradient elution, the complex dependence of peak width with the gradient program implies that an integral equation has to be solved, which is only possible in a limited number of situations. In 2005, Uwe Neue developed a comprehensive theory for the calculation of PC in gradient elution, which is only valid for certain situations: single linear …
On the FE codes capability for tool temperature calculation in machining processes
2006
Abstract The applications of numerical simulation to machining processes have been more and more growing in the last years: today a quite effective predictive capability has been reached, at least as far as global cutting variables (for instance cutting forces) are concerned. On the other hand, the capability to predict local cutting variables (i.e. pressure on the tool, temperature distribution, residual stresses in the machined surface) has to be heavily improved and verified. At the same time, effective experimental procedures for validating numerical results have to be developed. In this work two different approaches were implemented for temperature measuring: a thermocouple based appro…