相关论文: Molecular Diffusivity of Click Reaction Components…
Magnetic fields and magnetic materials have promising microfluidic applications. For example, magnetic micro-convection can enhance mixing considerably. However, previous studies have not explained increased effective diffusion during this…
In this paper, we propose adding enzymes to the propagation environment of a diffusive molecular communication system as a strategy for mitigating intersymbol interference. The enzymes form reaction intermediates with information molecules…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Particle diffusion in rotating drums is studied via computer simulations using a full 3-D model which does not involve any arbitrary input parameters. The diffusion coefficient for single-component systems agree qualitatively with previous…
The Continuum-Discretized Coupled-Channels (CDCC) has been successfully employed to describe elastic and breakup of nuclear reactions induced by weakly bound projectiles. In this contribution, we review some other, less widespread…
CdSe nanocrystals and aggregates of an aryleneethynylene derivative are assembled into a hybrid thin film with dual fluorescence from both fluorophores. Under continuous excitation, the nanocrystals and the molecules exhibit anti-correlated…
Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next generation technologies. A deeper understanding of carrier dynamics in molecular junctions is…
In this paper, we study a macroscopic system of electrically interacting metallic beads organized as a sequence along an annulus. A random mechanical shaking mimics the thermal excitation. We exhibit non Fickian diffusion (Single File…
We discuss stationary concentrations of reactants in an A + B -> 0 reaction under subdiffusion and show that they are described by stationary reaction-diffusion equations with a nonlinear diffusion term. We consider stationary profiles of…
Much work has studied effective interactions between micron-sized particles carrying linkers forming reversible, inter-particle linkages. These studies allowed understanding the equilibrium properties of colloids interacting through…
The dynamical nucleus-nucleus potentials for some fusion reactions are investigated by using the improved quantum molecular dynamics (ImQMD) model with different sets of parameters in which the corresponding incompressibility coefficient of…
Reaction-diffusion models have been used over decades to study biological systems. In this context, evolution equations for probability distribution functions and the associated stochastic differential equations have nowadays become…
Reaction dynamics involving subdiffusive species is an interesting topic with only few known results, especially when the motion of different species is characterized by different anomalous diffusion exponents. Here we study the reaction…
Reaction-diffusion equations are one of the most common mathematical models in the natural sciences and are used to model systems that combine reactions with diffusive motion. However, rather than normal diffusion, anomalous subdiffusion is…
In the synthesis of metallic nanoparticles in microemulsions, we hypothesized that particle size is mainly controlled by the reaction rate. Thus, the changes observed on the particle sizes as reaction conditions, such as concentrations,…
The coupling of electronic and nuclear motion in polyatomic molecules is at the heart of attochemistry. The molecular properties, transient structures and reaction mechanism of these many-body quantum objects are defined on the level of…
Subdiffusion has been proposed as an explanation of various kinetic phenomena inside living cells. In order to fascilitate large-scale computational studies of subdiffusive chemical processes, we extend a recently suggested mesoscopic model…
Text-book concepts of diffusion- versus kinetic-control are well-defined for reaction-kinetics involving macroscopic concentrations of diffusive reactants that are adequately described by rate-constants -- the inverse of the…
We have studied the electron hopping in a two-CdSe quantum dot system linked by an azobenzene-derived light-switching molecule. This system can be considered as a prototype of a QD supercrystal. Following the computational strategies given…
The activity of catalytic materials is reduced during operation by several mechanisms, one of them being poisoning of catalytic sites by chemisorbed impurities or products. Here we study the effects of poisoning in two reaction-diffusion…