Search results for "init"
showing 10 items of 6629 documents
Protonation of the Biliverdin IXα Chromophore in the Red and Far-Red Photoactive States of a Bacteriophytochrome
2019
The tetrapyrrole chromophore biliverdin IXα (BV) in the bacteriophytochrome from Deinococcus radiodurans (DrBphP) is usually assumed to be fully protonated, but this assumption has not been systematically validated by experiments or extensive computations. Here, we use force field molecular dynamics simulations and quantum mechanics/molecular mechanics calculations with density functional theory and XMCQDPT2 methods to investigate the effect of the five most probable protonation forms of BV on structural stability, binding pocket interactions, and absorption spectra in the two photochromic states of DrBphP. While agreement with X-ray structural data and measured UV/vis spectra suggest that …
On the Low-Lying Excited States ofsym-Triazine-Based Herbicides
2005
We report a joint computational and luminescence study on the low-lying excited states of sym-triazines, namely, 1,3,5-triazine (1) and the ubiquitous herbicides atrazine [6-chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (2)] and ametryn [6-methylthio-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (3)]. Geometrical structures, energetics, and transition and state properties of I and 2 were computed at the TD-DFT, CASSCF, and CASPT2 levels of theory. The fluorescence and phosphorescence emission spectra, lifetimes, and fluorescence quantum yields were measured for the three compounds, and from these, the energies of the lowest excited states and their corresponding radiative rates…
Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations
2017
This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s444. The resource allocation within the PSI share at CSCS and on the PSI compute cluster Merlin4 is also acknowledged. D. B. is grateful for a fellowship within the Sciex-NMS programme. A. K. was supported by Latvian Science Council Grant no. 187/2012.
Remembrance of the historian Vicent Llombart
2017
Esta evocación muestra cómo la formación inicial que recibió Vicent Llombart en el Seminario de historia del pensamiento económico en la Universidad de Valencia fue decisiva, pero no suficiente, para entender una trayectoria rotunda por sus contribuciones. Su propósito decidido, su firme exigencia personal y su apertura intelectual permanente nos ayudan a comprender mejor a un gran historiador. This remembrance shows how the initial training that Vicent Llombart received at the Seminar on the History of Economic Thought at the University of Valencia was crucial, although not the only element, to understanding a prominent academic career with so relevant contributions. His determined purpose…
Energy analysis of a non-linear dynamic impact using FEM
2014
In the car industry, the Finite Element Method (FEM) is being more and more used to analyze the crashworthiness performance of vehicles. In order to validate the results, these impact simulations are normally compared with real crash footage and acceleration data. This paper studies the deformation- and energy output of a simple dummy model during a non-linear dynamic impact. The dummy model is crashed into an obstacle at three different velocities to observe the energy dissipated through different damping mechanisms. Furthermore, in impact simulations, material damping plays an important role in energy dissipation. However, it can be difficult to determine realistic damping parameter value…
Carbonate/evaporitic sedimentation during the Messinian salinity crisis in active accretionary wedge basins of the northern Calabria, southern Italy
2020
Abstract This work deals with Messinian deposits belonging to the Neogene infill of the Rossano and Belvedere Basins, respectively developed along the fore-arc and the back-arc areas of the north Calabria accretionary wedge. The main goal is to characterize the carbonate and evaporitic sedimentation during the Messinian Salinity Crisis, in the general framework of the basin architecture and the interplay between eustatic vs tectonic controlled sea-level variations. Fieldwork integrated with seismic lines and well logs interpretations led to the revision of the general stratigraphy of the basins and the proposal of a new sequential stratigraphic model driven by cyclic sea-level variations. E…
Modelling Aspects in Accumulative Roll Bonding process by Explicit Finite Element Analysis
2013
Accumulative Roll-Bonding (ARB) process is a severe plastic deformation (SPD) process, capable of developing grains below 1 μm in diameter and improving mechanical properties of the material. In this study, the authors compared two different FE-codes with respect of its applicability for numerical analysis of the ARB process. Modelling this process was achieved using the explicit code for Abaqus/CAE both in 2D and 3D. The proposed model was used to assess the impact of ARB cycles on the final material properties. The numerical results in 2D and 3D were compared and contrasted. The research work presented in this paper is focused on the simulation optimization based on CPU time minimization.…
The Bi sulfates from the Alfenza Mine, Crodo, Italy: An automatic electron diffraction tomography (ADT) study
2014
We report about three bismuth sulfates from mineralized quartz dikes from Alfenza (Crodo, Italy), two new phases and a rare mineral, cannonite, all growing on bismuthinite. The first new phase occurs as white, "hortensia-like" aggregates of pseudo-hexagonal platelets, with perfect basal cleavage, similar to 20 mu m wide and few micrometers thick. The approximate composition is Bi2O2(SO4), and cell parameters and symmetry, as determined by automatic diffraction tomography, are a = 22.0(4), b = 16.7(3), c = 15.9(3) angstrom, beta = 102.9(5)degrees, space group Pc or P2/c. A major stacking disorder is detected by HR-SEM images and electron diffraction data.The second new phase was detected onl…
Technical Note: Prediction Models of Airborne Sound Insulation of Multilayer Materials with Viscoelastic Thin Sheets
2008
The growing introduction of new insulation materials in building acoustics has caused an increase of the importance of the prediction tools. Appropriate simulations allow strictly necessary laboratory measurements to be identified. In this way, costs are reduced. The demands of new legislation has resulted in the appearance of various software designed to facilitate prediction. The prediction models are based on different hypotheses: adaptation of impedances, spatial behaviour of spectral components, statistical energy distribution, the Finite Element Method (FEM), etc. Each of these models and methods offer advantages and contain limitations. In this paper, different models for prediction…
A SYMMETRIC AND POSITIVE DEFINITE BEM FOR 2-D FORCED VIBRATIONS
1997
A BEM formulation for 2D elastodynamics in the time domain has been presented. The formulation gives a resolving system that involves boundary displacements only. The stiffness and mass matrices of the boundary discretized body are frequency independent, symmetric and positive definite