Search results for " Simulation"

Partition of Indicaxanthin in Membrane Biomimetic Systems. A Kinetic and Modeling Approach

2009

The solubilization site of indicaxanthin (Ind) in lipid bilayers was investigated by the kinetics of Ind oxidation by peroxyl radicals in water and in aqueous/L-alpha-dipalmitoyl-phosphatidylcholine (DPPC) vesicles, pH 7.4, and 37.0 and 48.0 degrees C, that is, in a gel-like and a crystal liquidlike bilayer state, respectively. The time-dependent Ind absorbance decay, matched with a successful simulation of the reaction kinetic mechanism by Gepasi software, supported a multistep pathway. Computer-assisted analysis allowed calculation of the rate constants associated with the reactions involved, the values of which decreased with increasing DPPC concentration. The binding constant calculated…

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

2016

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used P…

Introduction to Gestural Similarity in Music. An Application of Category Theory to the Orchestra

2019

Mathematics, and more generally computational sciences, intervene in several aspects of music. Mathematics describes the acoustics of the sounds giving formal tools to physics, and the matter of music itself in terms of compositional structures and strategies. Mathematics can also be applied to the entire making of music, from the score to the performance, connecting compositional structures to acoustical reality of sounds. Moreover, the precise concept of gesture has a decisive role in understanding musical performance. In this paper, we apply some concepts of category theory to compare gestures of orchestral musicians, and to investigate the relationship between orchestra and conductor, a…

An agent-based model of a cutaneous leishmaniasis reservoir host, Meriones shawi

2021

International audience; Meriones shawi (M.shawi) is the main reservoir host for zoonotic cutaneous leishmaniasis (ZCL) in Central Tunisia. The incorporation of environmental and climatic effects on the spread of ZCL in M. shawi remains difficult. This study presents an agent-based model (ABM) to overcome these difficulties and examine the impact of environment (i.e. vegetation cover) and climate (i.e. temperature) on M. shawi movement and prevalence. The model simulation considers two agent types: rodent agent and field unit agent. We tested the model according to two types of rodent movement: random and thoughtful. We integrated time dependent normalized difference vegetation index (NDVI) …

Real-time simulation of tissue deformation for the nasal endoscopy simulator (NES).

1999

Endonasal sinus surgery requires a great amount of training before it can be adequately performed. The complicated anatomy involved, the proximity of relevant structures, and the variability of the anatomy due to inborn or iatrogenic variations make several complications possible. Today, cadaver dissections are the "gold standard" for surgical training. To overcome the drawbacks of traditional training methods, the Fraunhofer Institute for Computer Graphics is currently developing a highly interactive medical simulation system for nasal endoscopy and endonasal sinus surgery, in cooperation with the Mainz University Hospital. For the simulation of a rhinoscopic procedure, not only are the re…

3D models of humanoid soccer robot in USAR sim and robotics studio simulators

2008

This paper describes our experience in the simulation of humanoid soccer robots using two general purposes 3D simulators, namely USARSim and Microsoft Robotics Studio. We address the problem of the simulation of a soccer match among two teams of small humanoid robots in the RoboCup Soccer Kid-Size Humanoid competitions. The paper reports the implementation of the virtual models of the Robovie-M humanoid robot platform in the two simulators. Robovie-M was the robot used by our team "Artisti" in the RoboCup 2006 competitions. This paper focuses on the procedures needed to implement the virtual models of the robot and in the details of the models. We describe experiments assessing the feasibi…

On the Computational Error in 3D Simulation of Cutting

2009

EXTERNAL RECIRCULATION IN PRS TYPE TURBINE: EXPERIMENTAL AND NUMERICAL RESULTS.

2022

Cavitation is a relevant phenomenon for structural safety and noise level in hydraulic turbines, occurring when water pressure falls below the vapor value at a given temperature. In this case bubbles of vapor grow inside the liquid and move along with it. When the pressure returns above the vapor value the bubble collapses, and the pressure can locally achieve very high values, up to 7000 bars (Kumar & Saini, 2010). Moreover, if the bubble was confined also by the solid wall of a blade, the solid particles suspended in the fluid can be transported by the fluid ones and hit the solid wall at very high velocity, generating erosion. Cavitation is also the source of high frequency noise, ve…

Exploration of the Activation Mechanism of the Epigenetic Regulator MLL3: A QM/MM Study

2021

The mixed lineage leukemia 3 or MLL3 is the enzyme in charge of the writing of an epigenetic mark through the methylation of lysine 4 from the N-terminal domain of histone 3 and its deregulation has been related to several cancer lines. An interesting feature of this enzyme comes from its regulation mechanism, which involves its binding to an activating dimer before it can be catalytically functional. Once the trimer is formed, the reaction mechanism proceeds through the deprotonation of the lysine followed by the methyl-transfer reaction. Here we present a detailed exploration of the activation mechanism through a QM/MM approach focusing on both steps of the reaction, aiming to provide new…

Uncertainty quantification on a spatial Markov-chain model for the progression of skin cancer

2019

AbstractA spatial Markov-chain model is formulated for the progression of skin cancer. The model is based on the division of the computational domain into nodal points, that can be in a binary state: either in ‘cancer state’ or in ‘non-cancer state’. The model assigns probabilities for the non-reversible transition from ‘non-cancer’ state to the ‘cancer state’ that depend on the states of the neighbouring nodes. The likelihood of transition further depends on the life burden intensity of the UV-rays that the skin is exposed to. The probabilistic nature of the process and the uncertainty in the input data is assessed by the use of Monte Carlo simulations. A good fit between experiments on mi…