Most Computational Fluid Dynamics (CFD) studies of hemodynamics in intracranial aneurysms are based on the assumption of laminar flow due to a relatively low (below 500) parent artery Reynolds number. A few studies have recently demonstrated the occurrence of transitional flow in aneurysms, but these studies employed special finite element schemes tailored to capture transitional nature of flow...

Analysing stationary point databases to extract phenomenological rate constants can become time-consuming for systems with large potential energy barriers. In the present contribution we analyse several different approaches to this problem. First, we show how the original rate constant prescription within the discrete path sampling approach can be rewritten in terms of committor probabilities. ...

Molecular spiders are nanoscale walkers made with catalytic DNA legs attached to a rigid body. They move over a surface of DNA substrates, cleaving them and leaving behind product DNA strands, which they are able to revisit. The legs cleave and detach from substrates more slowly than they detach from products. This difference in residence time and the presence of multiple legs make a spider mov...

In this paper we consider the modeling of opinion dynamics over time dependent large scale networks. A kinetic description of the agents’ distribution over the evolving network is considered which combines an opinion update based on binary interactions between agents with a dynamic creation and removal process of new connections. The number of connections of each agent influences the spreading ...

DECAY OF A LINEAR OSCILLATOR IN A RAREFIED GAS: SPATIALLY ONE-DIMENSIONAL CASE Kazuo Aoki Kyoto University, Mechanical Engineering and Science An infinitely wide plate, subject to an external force in its normal direction obeying Hooke’s law, is placed in an infinite expanse of a rarefied gas. When the plate is displaced from its equilibrium position and released, it starts in general an oscill...

We present the Constructive Methods of Invariant Manifolds for model reduction in physical and chemical kinetics, developed during last two decades. The physical problem of reduced description is studied in a most general form as a problem of constructing the slow invariant manifold. The invariance conditions are formulated as the di erential equation for a manifold immersed in the phase space ...

Kinetic methods for the quantification of substrates offer a number of advantages over equilibrium methods, such as speed and economy. However, in their most commonly practiced form they are liable to error from various sources in addition to those ordinarily encountered in equilibrium methods, owing to variations in enzymic activity between test and standard assays. In certain circumstances th...

In some recent works [11, 12] we developed a general framework for the construction of hybrid algorithms which are able to face efficiently the multiscale nature of some hyperbolic and kinetic problems. Here, at variance with respect to the previous methods, we construct a method form-fitting to any type of finite volume or finite difference scheme for the reduced equilibrium system. Thanks to ...

The pseudo-first order rate constants and activation parameters have been determined using two methods, constant-temperature kinetic (CTK) and variable temperature kinetic (VTK), for the oxidative addition reactions of [Pt2Me2(C^N)2(µ-dppf)], (1a, C^N = deprotonated 2-phenylpyridine (ppy); 1b, C^N = deprotonated benzo[h]quinoline (bhq)) with MeI. The results obtained from VTK method are in agre...

A novel model consisting of basic micro-processes has been developed on the basis of the classic diffusion theory. It is first time that the concept of exchange rate has been introduced and the growing process of surfactant-mediated epitaxial thin-film growth has been simulated with Kinetic Monte Carlo (KMC) technique. The results of simulation found that the exchange reaction of RLA model is a...