相关论文: Dynamics of Water Confined in Mesopores with Varia…
Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…
Non-equilibrium molecular dynamics (NEMD) simulations of fluid flow have highlighted the peculiarities of nanoscale flows compared to classical fluid mechanics; in particular, boundary conditions can deviate from the no-slip behavior at…
Under partial confinement, the motion of colloidal particles is restricted to a plane but their dynamics is influenced by hydrodynamic interactions mediated by the unconfined, three--dimensional flow of the embedding fluid. We demonstrate…
Water mediates electrostatic interactions via the orientation of its dipoles around ions, molecules, and interfaces. This induced water polarization consequently influences multiple phenomena. In particular, water polarization modulated by…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
Efficient water transport through nanostructure membranes is essential for advancing filtration and desalination technologies. In this study, we investigate the flow of water through molybdenum disulfide (MoS$_{2}$) nanopores of varying…
Heterostructures of 2D materials offer a fertile ground to study ion transport and charge storage. Here we employ ab initio molecular dynamics to examine the proton-transfer/diffusion and redox behavior in a water layer confined in the…
We analyse a binary mixture of colloidal parallel hard cylindrical particles with identical diameters but dissimilar lengths $L_1$ and $L_2$, with $s=L_2/L_1=3$, confined by two parallel hard walls in a planar slit-pore geometry, using a…
The mean-square displacement (MSD) was measured by neutron scattering at various temperatures and pressures for a number of molecular glass-forming liquids. The MSD is invariant along the glass-transition line at the pressure studied, thus…
Water is an unique material with a long list of thermodynamic, dynamic and structural anomalies, which are usually attributed to the competition between two characteristic length scales in the intermolecular interaction. It has been argued…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…
Although the dynamics of colloids in the vicinity of a solid interface has been widely characterized in the past, experimental studies of Brownian diffusion close to an air-water interface are rare and limited to particle-interface gap…
Water slip at solid surfaces is important for a wide range of micro/nano-fluidic applications. While it is known that water slip behavior depends on surface functionalization, how it impacts the molecular level dynamics and mass transport…
We introduce fluctuating hydrodynamics approaches on surfaces for capturing the drift-diffusion dynamics of particles and microstructures immersed within curved fluid interfaces of spherical shape. We take into account the interfacial…
Freezing in the vicinity of water-vapor interfaces is of considerable interest to a wide range of disciplines, most notably the atmospheric sciences. In this work, we use molecular dynamics and two advanced sampling techniques, forward flux…
In molecular liquids such as water, time-delayed influences between microscopic or mesoscopic variables are typically probed using time-correlation functions, which are symmetric under detailed balance and therefore blind to dynamical…
Physically confining polymers into nanoscale pores induces significant changes in their dynamics. Although different results on the effect of confinement on the dynamics of polymers have been reported, changes in the segmental mobility of…
In this article we develop a theoretical framework to study the hydrodynamic interactions in the presence of a non-flat and no-slip boundary. We calculate the influence of a small amplitude and sinusoidal deformations of a boundary wall in…
We present the results of molecular dynamics simulations of the extended simple point charge (SPC/E) model of water to investigate thethermodynamic and dynamic properties of stretched and supercooled water. We locate the liquid-gas…
We investigate the solvation of methane and methane decorated with charges in spherically confined water droplets. Free energy profiles for a single methane molecule in droplets, ranging in diameter D, from 1 to 4 nm, show that the droplet…