相关论文: Multiscale modeling of a rectifying bipolar nanopo…

Polymer materials with low water uptake exhibit a highly heterogeneous interior, characterized by water clusters in the form of nanodroplets and nanochannels. Here, based on our recent insights from computer simulations, we argue that water…

In the present paper we consider a 2-D shallow-water equations (SWE) model on a $\beta$-plane solved using an alternating direction fully implicit (ADI) finite-difference scheme on a rectangular domain. The scheme was shown to be…

The AGBNP2 implicit solvent model, an evolution of the Analytical Generalized Born plus Non-Polar (AGBNP) model we have previously reported, is presented with the aim of modeling hydration effects beyond those described by conventional…

Recently, we introduced Relative Resolution as a hybrid formalism for fluid mixtures [1]. The essence of this approach is that it switches molecular resolution in terms or relative separation: While nearest neighbors are characterized by a…

In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…

Understanding intrusion and extrusion in nanoporous materials is a challenging multiscale problem of utmost importance for applications ranging from energy storage and dissipation to water desalination and hydrophobic gating in ion…

Liquid transport through nanopore is central into many applications, from water purification to biosensing or energy harvesting. Ultimately thin nanopores are of major interest in these applications to increase driving potential and reduce…

Purpose: To develop a fat-water separation approach that corrects bipolar readout gradient induced effects, without additional scans, that is compatible with any fat-water separation method. Theory and Methods: The proposed approach…

In order to achieve a better understanding of degradation processes in lithium-ion batteries, the modelling of cell dynamics at the mircometer scale is an important focus of current mathematical research. These models lead to…

New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…

Numerical simulations of physical systems exhibit discrepancies arising from unmodeled physics and idealizations, as well as numerical approximation errors stemming from discretization and solver tolerances. This article reviews techniques…

Whereas direct numerical simulation (DNS) have reached a high level of description in the field of atomization processes, they are not yet able to cope with industrial needs since they lack resolution and are too costly. Predictive…

We report an extensive theoretical study of the protonated water dimer (Zundel ion) by means of the highly correlated variational Monte Carlo and lattice regularized Monte Carlo approaches. This system represents the simplest model for…

Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…

A macroscopic model to describe the dynamics of ion transport in ion channels is the Poisson-Nernst-Planck(PNP) equations. In this paper, we develop a finite-difference method for solving PNP equations, which is second-order accurate in…

Traditional approaches to mathematically describe spontaneous imbibition are usually based on either macro-scale models, such as Richards equation, or simplified pore-scale models, such as the bundle of capillary tubes (BCTM) or…

Finite element methods typically require a high resolution to satisfactorily approximate micro and even macro patterns of an underlying physical model. This issue can be circumvented by appropriate multiscale strategies that are able to…

Ion transport within confined environments, like nanopores and nanotubes, is pivotal for advancing a range of applications, including biosensors, seawater desalination, and energy storage devices. Existing research does not sufficiently…

The Poisson-Nernst-Planck (PNP) equations are fundamental for modeling ion transport in electrochemical systems, capturing the intricate interplay of concentration gradients, electric fields, and ion fluxes essential for applications such…

Accurate simulations are essential for engineering applications, and intricate continuum mechanical material models are constructed to achieve this goal. However, the increasing complexity of the material models and geometrical properties…