相关论文: Self-organized Models of Selectivity in Ca and Na …

The article presents a comprehensive study of counterion dynamics around a generic linear polyelectrolyte (PE) chain with the help of coarse-grained computer simulations. The ion-chain coupling is discussed in the form of binding time,…

We briefly review the effects of selective solvation of ions in aqueous mixtures, where the ion densities and the composition fluctuations are strongly coupled. We then examine the surface tension \gamma of a liquid-liquid interface in the…

Models can be simple for different reasons: because they yield a simple and computationally efficient interpretation of a generic dataset (e.g. in terms of pairwise dependences) - as in statistical learning - or because they capture the…

The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…

A discrete rate theory for general multi-ion channels is presented, in which the continuous dynamics of ion diffusion is reduced to transitions between Markovian discrete states. In an open channel, the ion permeation process involves three…

It is shown that differences observed between the ionization potentials of the molecular-doped metallic clusters and those corresponding to the bare metallic ones can be explained by a two-step approach of the classical Liquid Drop Model.…

We develop and validate a new model to study simultaneous erosion and deposition in three-dimensional porous media. We study the changes of the porous structure induced by the deposition and erosion of matter on the solid surface and find…

When electrolyte solutions are confined in micro- and nanochannels their conductivity is significantly different from those in a bulk phase. Here we revisit the theory of this phenomenon by focusing attention on the reduction in the ion…

Side Channel Analysis (SCA) relaxes the black-box assumption of conventional cryptanalysis by incorporating physical measurements acquired during cryptographic operations. Electro-magnetic (EM) emissions of a chip during computations often…

Realistic, first-principles-based interatomic potentials have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the Zr2Y2O7-Y3NbO7 system and to link the dynamical properties…

We use computer simulation to study crystal-forming model proteins equipped with interactions that are both orientationally specific and nonspecific. Distinct dynamical pathways of crystal formation can be selected by tuning the strengths…

We employ molecular dynamics simulations to investigate ion and water transport driven by an electric field through quasi-two-dimensional nanoslits with a tapered geometry. Despite the absence of surface charge on the channel walls and the…

NaxCoO2 has emerged as a material of exceptional scientific interest due to the potential for thermoelectric applications, and because the strong interplay between the magnetic and superconducting properties has led to close comparisons…

This paper studies the relations among system parameters, uniqueness, and stability of equilibria, for kinetic systems given in the form of polynomial ODEs. Such models are commonly used to describe the dynamics of nonnegative systems, with…

System-level properties of metabolic networks may be the direct product of natural selection or arise as a by-product of selection on other properties. Here we study the effect of direct selective pressure for growth or viability in…

The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…

Dynamical properties of the transcriptional regulatory network of {\it Escherichia coli} and {\it Saccharomyces cerevisiae} are studied within the framework of random Boolean functions. The dynamical response of these networks to a single…

Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…

A sandpile model with stochastic toppling rule is studied. The control parameters and the phase diagram are determined through a MF approach, the subcritical and critical regions are analyzed. The model is found to have some similarities…

We present an ab-initio based kinetic Monte Carlo model for ionic conductivity in single crystal yttria-stabilized zirconia. Ionic interactions are taken into account by combining density functional theory calculations and the cluster…