Search results for " Simulation"
showing 10 items of 4034 documents
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…
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 …
The coupling of the electrostatic potential with the transport and adsorption mechanisms in ion-exchange chromatography systems: Theory and experimen…
2005
The coupling of the constitutive expression for the electrostatic potential as specified through Poisson's equation together with the constitutive equations for the mechanisms of convection, diffusion, electrophoretic migration, and adsorption provides the necessary set of constitutive expressions to be employed in the material balance equations of ion-exchange chromatography systems to construct macroscopic continuum models that could be used to design and simulate the dynamic behavior of systems involving a single charged adsorbate or multiple charged adsorbates. A physically relevant and consistent macroscopic continuum model that can predict, as has been observed experimentally by UV co…
Anomalous surface diffusion of protons on lipid membranes.
2014
AbstractThe cellular energy machinery depends on the presence and properties of protons at or in the vicinity of lipid membranes. To asses the energetics and mobility of a proton near a membrane, we simulated an excess proton near a solvated DMPC bilayer at 323 K, using a recently developed method to include the Grotthuss proton shuttling mechanism in classical molecular dynamics simulations. We obtained a proton surface affinity of −13.0 ± 0.5 kJ mol−1. The proton interacted strongly with both lipid headgroup and linker carbonyl oxygens. Furthermore, the surface diffusion of the proton was anomalous, with a subdiffusive regime over the first few nanoseconds, followed by a superdiffusive re…
A mesoscopic mechanical model of the surface tension and some simulation results
2019
Abstract Drops of mercury do not spread on a surface. A metal paper clip can float on water. These phenomena are macroscopic manifestations of molecular interactions and can be explained in terms of surface tension. In this study, we discuss a simple mesoscopic mechanical model of the surface tension and the results of numerical fluid dynamics simulations implemented on the basis of it. We study the droplet formation without and with gravity when it can drop from a narrow hole like a trickling tap and finally the behaviour of free surface liquid in a vessel. Teachers and students can be able to study the surface tension by using the computer simulation as a “tool” for analysing and discussi…
Computer simulations to approach surface tension by means of a simple mesoscopic mechanical model
2019
A small insect can stand or walk on water surface, drops of mercury do not spread on a solid surface, and a meniscus is formed at the free surface of a liquid contained in a thin vessel. These phenomena can be seen as macroscopic manifestations of molecular interactions and can be explained macroscopically in terms of surface tension. In this study, we deal with an approach to surface tension from a mechanical point of view, presenting a simple mesoscopic mechanical model of surface tension and the results of its implementation in numerical fluid dynamics simulations. Particularly, phenomena like droplet formation without gravity and with gravity when it can drop from a narrow hole like a t…
The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods
2017
The inhibition of water and glycerol permeation via human aquaglyceroporin-3 (AQP3) by gold(iii) complexes has been studied by stopped-flow spectroscopy and, for the first time, its mechanism has been described using molecular dynamics (MD), combined with density functional theory (DFT) and electrochemical studies. The obtained MD results showed that the most effective gold-based inhibitor, anchored to Cys40 in AQP3, is able to induce shrinkage of pores preventing glycerol and water permeation. Moreover, the good correlation between the affinity of the Au(iii) complex to Cys binding and AQP3 inhibition effects was highlighted, while no influence of the different oxidative character of the c…
Usability Challenges in Surgical Simulator Training
2009
Surgical virtual reality simulators have been taken into use in order to improve surgical skills training. Emergence of simulators increases the need for research and knowledge related to usability of medical simulators. In this study usability of laparoscopic surgical simulator was researched experimentally through combined analysis. Data was gathered with heuristic evaluation, questionnaires, and interviews as well as recorded simulator parameters. Results suggest that the surgical simulator could be more efficient learning and training tool if usability issues such as support and error prevention were reconsidered in more detail. There also seem to be grounds for connecting user support …
Reshaping End-of-Life components by sheet hydroforming: An experimental and numerical analysis
2022
In this study, a numerical/experimental analysis is proposed to investigate the possibility of reshaping sheet metal-based End-of-Life (EoL) components using sheet Hydroforming (SHF). Returned EoL components are challenging to be reformed, they are usually characterised by high heterogeneity as there are localised thinning areas (caused by the original forming processes), and the overall formability is reduced with respect to the original flat sheet material. The reshaping route was replicated: a deep drawing process was adopted to impart a square feature; subsequently, SHF was performed. The capability of remove the deep drawn feature was analysed with varying Blank-holder force, oil press…
How can we apply the models of the quality of life and the quality of life management in an economy based on knowledge?
2017
The scientific substantiations of quality have been applied to models that pertain to mathematical statistics, the probability theory, the information theory, fuzzy systems, graphic methods, time series, and algebraic and numerical methods. To these, this article aims to present a new method of applying mathematical modelling in an economy based on knowledge, by using the concept of the definite integral, the composite function, and mathematical optimisation. The research methods used in the realisation of this article are bibliographic research, creation of new models, and problem-solving. Mathematical modelling, the simulation of the quality of life, etc. are methods and techniques of bot…