相关论文: Quantification of the Impact of Water on the Wetti…
Molecular dynamics simulations were employed to study the wetting behavior of nanoscale aqueous hydrophilic and hydrophobic Imidazolium based ionic liquid (IL) droplets on a solid graphite substrate subjected to the perpendicular electric…
In Molecular Dynamics (MD) simulations, interactions between water molecules and graphitic surfaces are often modeled as a simple Lennard-Jones potential between oxygen and carbon atoms. A possible method for tuning this parameter consists…
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecular dynamics simulations, an adsorption of water molecules…
Ionic liquids (IL) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations are essential for better understanding the complex phenomena occurring…
Using dielectric spectroscopy and differential scanning calorimetry, we have performed a detailed investigation of the influence of water uptake on the translational and reorientational glassy dynamics in the typical ionic liquid…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim]…
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium…
The relation between wetting properties and geometric parameters of fractal surfaces are widely discussed on the literature and, however, there are still divergences on this topic. Here we propose a simple theoretical model to describe the…
Droplet impact is a fascinating phenomenon that occurs when a liquid droplet collides with a surface. It is not only a fundamental area of scientific inquiry but also has practical implications across many industries and natural systems.…
Understanding how water wets graphene is critical for predicting and controlling its behaviour in nanofluidic, sensing, and energy applications. A key measure of wetting is the contact angle made by a liquid droplet against the surface, yet…
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
Ionic liquids (ILs) feature a tailorable and wide range of structural, chemical and electronic properties that make this class of materials suitable to a broad variety of forefront applications in next-generation electronics. Yet, their…
We demonstrate droplet manipulation using electric signals to induce the liquid to wet or dewet on a hydrophilic conductive substrate in the air without adding layers. In this phenomenon, the contact angle changes more than 15{\deg} or…
The wetting dynamics of liquid particles, from coated droplets to soft capsules, holds significant technological interest. Motivated by the need to simulate liquid metal droplet with an oxidize surface layer, in this work we introduce a…
The interaction of interfacial water with graphitic carbon at the atomic scale is studied as a function of the hydrophobicity of epitaxial graphene. High resolution X-ray reflectivity shows that the graphene-water contact angle is…
We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…
In this work, we studied the wetting behavior of impinged and stagnant supercooled water nanodroplet at the atomistic scale using molecular dynamics simulations. We show that water droplet represents a retraction behavior from surface…
We analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including Pt, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated…