To investigate the effect of hydration on the diffusion of sodium ions through the aluminum-doped zeolite BEA system (Si/Al ) 30), we used the grand canonical Monte Carlo (GCMC) method to predict the water absorption into aluminosilicate zeolite structure under various conditions of vapor pressure and temperature, followed by molecular dynamics (MD) simulations to investigate how the sodium dif...

ABSTRACT The paper provides a comprehensive theoretical description of electron transport through transition metal complexes in single molecule junctions, where the main focus is on an analysis of the structural parameters responsible for bias-induced conductance switching as found in recent experiments, where an interpretation was provided by our simulations. The switching could be theoretical...

One of the key challenges of the emerging Cognitive Radio based IEEE 802.22 Wireless Regional Area Networks (WRAN) is to address two apparently conflicting requirements: assuring QoS satisfaction for WRAN services, while providing reliable spectrum sensing for guaranteeing licensed user protection. To perform reliable sensing, in the basic operation mode on a single frequency band (the non-hopp...

Many receptor-mediated endocytic processes are mediated by constitutive budding of clathrin-coated pits (CCPs) at spatially randomized sites before slowly pinching off from the plasma membrane (60-100 s). In contrast, clathrin-mediated endocytosis (CME) coupled with regulated exocytosis in excitable cells occurs at peri-exocytic sites shortly after vesicle fusion (∼10 s). The molecular mechanis...

The general approach for the description of correlated hopping in the Dynamical Mean-Field Theory which is based on the expansion over electron hopping around the atomic limit is developed. It is formulated in terms of the local irreducible parts (cu-mulants) of Green's functions and allowed to calculate thermodynamical functions. As a limit case the Falicov–Kimball model with correlated hoppin...

The Holliday junction (HJ) is a central intermediate in various genetic processes including homologous and site-specific recombination and DNA replication. Branch migration allows the exchange between homologous DNA regions, but the detailed mechanism for this key step of DNA recombination is unidentified. Here, we report direct real-time detection of branch migration in individual molecules. U...

Page-coloring and bin-hopping are two well-known page mapping schemes for reducing cache connicts. Previous work found bin-hopping to have 4% less cache miss rate than page-coloring on uniprocessor machines. Using execution-driven simulations, we nd that bin-hopping signiicantly outperforms simplistic page-coloring on CC-NUMA multipro-cessors. In certain cases, bin-hopping has 32% to 58% less e...

We present a stochastic model of filament growth driven by the motor-assisted transport of particles along the filament. We show how the growth can be analyzed in terms of a sequence of first passage times for a particle hopping between the two ends of the filament, and use this to calculate the mean and variance of the length as a function of time. We determine how the growth depends on the wa...

Atomistic thermodynamic calculations are performed in order to examine the energetic% of self-diffusion in GaAs. An energetic assessment of the activation enthalpy of the saddle-point configuration of various modes of vacancy self-diffusion indicates second-nearest-neighbor hopping to be the energetically most favorable mechanism if vacancies are available in equilibrium concentrations. An asse...

In this paper we study the periodic motion and bifurcations of the Frictional Impact Oscillator, which consists of an object with normal and tangential degrees of freedom that comes in contact with a rigid surface. The Frictional Impact Oscillator contains the basic mechanism for a hopping phenomenon observed in many practical applications. We will show that the hopping or bouncing motion in th...