Search results for "SIMULATION"
showing 10 items of 5095 documents
Thermodynamics of Nanoparticles: Experimental Protocol Based on a Comprehensive Ginzburg-Landau Interpretation
2014
MATERIAUX+SMR:SDA; The effects of surface and interface on the thermodynamics of small particles require a deeper understanding. This step is crucial for the development of models that can be used for decision-making support to design nanomaterials with original properties. On the basis of experimental results for phase transitions in compressed ZnO nanoparticles, we show the limitations of classical thermodynamics approaches (Gibbs and Landau). We develop a new model based on the Ginzburg-Landau theory that requires the consideration of several terms, such as the interaction between nanoparticles, pressure gradients, defect density, and so on. This phenomenological approach sheds light on …
Mechanical desorption of a single chain: unusual aspects of phase coexistence at a first-order transition.
2012
The phase transition occurring when a single polymer chain adsorbed at a planar solid surface is mechanically desorbed is analyzed in two statistical ensembles. In the force ensemble, a constant force applied to the nongrafted end of the chain (that is grafted at its other end) is used as a given external control variable. In the $z$-ensemble, the displacement $z$ of this nongrafted end from the surface is taken as the externally controlled variable. Basic thermodynamic parameters, such as the adsorption energy, exhibit a very different behavior as a function of these control parameters. In the thermodynamic limit of infinite chain length the desorption transition with the force as a contro…
A general 4th-order PDE method to generate Bézier surfaces from the boundary
2006
In this paper we present a method for generating Bezier surfaces from the boundary information based on a general 4th-order PDE. This is a generalisation of our previous work on harmonic and biharmonic Bezier surfaces whereby we studied the Bezier solutions for Laplace and the standard biharmonic equation, respectively. Here we study the Bezier solutions of the Euler-Lagrange equation associated with the most general quadratic functional. We show that there is a large class of fourth-order operators for which Bezier solutions exist and hence we show that such operators can be utilised to generate Bezier surfaces from the boundary information. As part of this work we present a general method…
Surface waves on cylindrical solids: numerical and experimental study.
2013
The use of Rayleigh waves enables the solution of several important inspection problems. Propagation of surface waves along straight boundaries has been properly studied but investigations about their propagation on cylindrical surfaces are not sufficient, despite they can be still of interest for NDE applications. It has been proved experimentally that a surface wave pulse suffers a phase shift during its propagation along a cylindrical surface. A numerical approach has been developed to efficiently study these effects for different materials, curvatures and frequencies. This study can help the scientific community to better understand the phenomenon, quite complex and not yet fully explor…
Approximation of Continuous Media Models for Granular Systems Using Cellular Automata
2004
In this paper a new cellular automata model suitable for granular systems simulation is presented. The proposed model is shown to be equivalent to a particularization of the well known BCRE model of granular systems and a correspondence between the parameters of the presented model and the BCRE model is also set, allowing to fit these parameters for a given system. The model has the advantage over other cellular automata models of being more realistic in the behavior of the surface of heaps and slopes. The dynamics of the CA is analyzed in order to confirm that it also has one of the most important features of these systems, 1/f noise.
Quantifying the limits of transition state theory in enzymatic catalysis
2017
Significance Transition state theory (TST) is the most popular theory to calculate the rates of enzymatic reactions. However, in some cases TST could fail due to the violation of the nonrecrossing hypothesis at the transition state. In the present work we show that even for one of the most controversial enzymatic reactions—the hydride transfer catalyzed by dihydrofolate reductase—the error associated to TST represents only a minor correction to the reaction rate. Moreover, this error is actually larger for the reaction in solution than in the enzymatic active site. Based on this finding and on previous studies we propose an “enzymatic shielding” hypothesis which encompasses various aspects …
Large-Eddy Simulation in LSPIV techniques: the study of surface turbolence
2021
<p>In recent years, technological advances have been observed in environmental monitoring field, leading to a rapid spread of innovative technologies overcoming many historical challenges. In river monitoring field the use of image-based techniques provides non-intrusive measurements ensuring the best safety conditions for operators. The most used optical methods are the Large-Scale Particle Image Velocimetry (LSPIV) and the Large-Scale Particle Tracking Velocimetry (LSPTV).</p><p>In LSPIV and LSPTV techniques a floating tracer is introduced on the water surface and its motion is recorded by commercial devices (e.g. digital cameras). Resulting video…
Experimental and theoretical evidence of overcharging of calcium silicate hydrate
2007
International audience; Electrokinetic measurements such as electrophoresis may show an inversion of the effective surface charge of colloidal particle called overcharging. This phenomenon has been studied by various theoretical approaches but up to now very few attempts of confrontation between theory and experiment have been conducted. In this work we report electrophoretic measurements as well as Monte Carlo simulations of the electrokinetic potential for the surface of calcium silicate hydrate (Csingle bondSsingle bondH), which is the major constituent of hydrated cement. In the simulations, the surface charge of Csingle bondSsingle bondH nanoparticles in equilibrium with the ionic solu…
2D dynamical arrest transition in a mixed nanoparticle-phospholipid layer studied in real and momentum spaces
2015
AbstractWe investigate the interfacial dynamics of a 2D self-organized mixed layer made of silica nanoparticles interacting with phospholipid (DPPC) monolayers at the air/water interface. This system has biological relevance, allowing investigation of toxicological effects of nanoparticles on model membranes and lung surfactants. It might also provide bio-inspired technological solutions, exploiting the self-organization of DPPC to produce a non-trivial 2D structuration of nanoparticles. The characterization of interfacial dynamics yields information on the effects of NPs on the mechanical properties, important to improve performances of systems such as colloidosomes, foams, creams. For thi…
Surface-exposed Amino Acid Residues of HPV16 L1 Protein Mediating Interaction with Cell Surface Heparan Sulfate
2007
Efficient infection of cells by human papillomaviruses (HPVs) and pseudovirions requires primary interaction with cell surface proteoglycans with apparent preference for species carrying heparan sulfate (HS) side chains. To identify residues contributing to virus/cell interaction, we performed point mutational analysis of the HPV16 major capsid protein, L1, targeting surface-exposed amino acid residues. Replacement of lysine residues 278, 356, or 361 for alanine reduced cell binding and infectivity of pseudovirions. Various combinations of these amino acid exchanges further decreased cell attachment and infectivity with residual infectivity of less than 5% for the triple mutant, suggesting …