Search results for "Computer simulation"
showing 10 items of 1054 documents
Friction Stir Welding Of AA6082-T6 Sheets: Numerical Analysis And Experimental Tests
2004
3D numerical simulation of the Friction Stir Welding process is developed with the aim to highlight the process mechanics in terms of metal flux and temperature, strain and strain rate distributions. The numerical results have been validated though a set of experimental tests.
Liquid chromatography‐Orbitrap Tribrid high‐resolution mass spectrometry using data dependent‐tandem mass spectrometry with triple stage fragmentatio…
2021
A new, fast, and automatic approach has been applied for the tentative identification of unknown substances released by food contact epoxy resin after performing a migration test with food simulant. This approach combines intelligent data acquisition with AcquireX linked to liquid chromatography-Orbitrap Tribrid high-resolution mass spectrometry using data dependent-tandem mass spectrometry with triple stage fragmentation coupled to Compound Discoverer™ software for automated data processing and compound identification. The identification of the observed features was performed using a set of identification criteria, including exact mass, isotope pattern, tandem mass spectrometry spectra mat…
Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets.
2010
Formamide harmonic and anharmonic frequencies of fundamental vibrations in the gas phase and in several solvents were successfully estimated in the B3LYP Kohn-Sham complete basis set limit (KS CBS). CBS results were obtained by extrapolating a power function (two-parameter formula) to the results calculated with polarization-consistent basis sets. Anharmonic corrections using the second order perturbation treatment (PT2) and hybrid B3LYP functional combined with polarization consistent pc-n (n = 0, 1, 2, 3, 4) and several Pople’s basis sets were analyzed for all fundamental formamide vibrational modes in the gas phase and solution. Solvent effects were modeled within a PCM method. The anhar…
The mechanism of formamide hydrolysis in water from ab initio calculations and simulations.
2005
The neutral hydrolysis of formamide in water is a suitable reference to quantify the efficiency of proteolytic enzymes. However, experimental data for this reaction has only very recently been obtained and the kinetic constant determined experimentally is significantly higher than that predicted by previous theoretical estimations. In this work, we have investigated in detail the possible mechanisms of this reaction. Several solvent models have been considered that represent a considerable improvement on those used in previous studies. Density functional and ab initio calculations have been carried out on a system which explicitly includes the first solvation shell of the formamide molecule…
Hard-wall interactions in soft matter systems: Exact numerical treatment
2011
An algorithm for handling hard-wall interactions in simulations of driven diffusive particle motion is proposed. It exploits an exact expression for the one-dimensional transition probability in the presence of a hard (reflecting) wall and therefore is numerically exact in the sense that it does not introduce any additional approximation beyond the usual discretization procedures. Studying two standard situations from soft matter systems, its performance is compared to the heuristic approaches used in the literature.
A Novel Approach to Propagation Pattern Analysis in Intracardiac Atrial Fibrillation Signals
2010
The purpose of this study is to investigate propagation patterns in intracardiac signals recorded during atrial fibrillation (AF) using an approach based on partial directed coherence (PDC), which evaluates directional coupling between multiple signals in the frequency domain. The PDC is evaluated at the dominant frequency of AF signals and tested for significance using a surrogate data procedure specifically designed to assess causality. For significantly coupled sites, the approach allows also to estimate the delay in propagation. The methods potential is illustrated with two simulation scenarios based on a detailed ionic model of the human atrial myocyte as well as with real data recordi…
Outside-host growth of pathogens attenuates epidemiological outbreaks.
2012
Opportunist saprotrophic pathogens differ from obligatory pathogens due to their capability in host-independent growth in environmental reservoirs. Thus, the outside-host environment potentially influences host-pathogen dynamics. Despite the socio-economical importance of these pathogens, theory on their dynamics is practically missing. We analyzed a novel epidemiological model that couples outside-host density-dependent growth to host-pathogen dynamics. Parameterization was based on columnaris disease, a major hazard in fresh water fish farms caused by saprotrophic Flavobacterium columnare. Stability analysis and numerical simulations revealed that the outside-host growth maintains high pr…
Twin axial vortices generated by Fibonacci lenses.
2013
Optical vortex beams, generated by Diffractive Optical Elements (DOEs), are capable of creating optical traps and other multifunctional micromanipulators for very specific tasks in the microscopic scale. Using the Fibonacci sequence, we have discovered a new family of DOEs that inherently behave as bifocal vortex lenses, and where the ratio of the two focal distances approaches the golden mean. The disctintive optical properties of these Fibonacci vortex lenses are experimentally demonstrated. We believe that the versatility and potential scalability of these lenses may allow for new applications in micro and nanophotonics.
Comparative Study for Springback Prediction on Single Point Incremental Forming Process
2014
The present paper proposes a comparative study in order to determine the springback in single point incremental forming process. Using the Ls-Dyna software the process was simulated for one piece in frustum of pyramid shape. In the end of the explicit dynamic analysis, it was run, using the same software, an implicit analysis to determine the springback. For this comparison study we selected four different shell formulations. The results obtained in this simulation were compared with those obtained experimentally for the same part. The experimental research was conducted on a robot and, on the opposite side of the machined surface, an Aramis measuring optical system was placed to allow the …
Spatio-Temporal Analysis of Constitutive Exocytosis in Epithelial Cells
2006
Exocytosis is an essential cellular trafficking process integral to the proper distribution and function of a plethora of molecules, including transporters, receptors, and enzymes. Moreover, incorrect protein targeting can lead to pathological conditions. Recently, the application of evanescent wave microscopy has allowed us to image the final steps of exocytosis. However, spatio-temporal analysis of fusion of constitutive vesicular traffic with the plasma membrane has not been systematically performed. Also, the spatial sites and times of vesicle fusion have not yet been analyzed together. In addition, more formal tests are required in testing biological hypotheses, rather than visual insp…