相关论文: Surface Tension of Ab Initio Liquid Water at the W…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
The surface tension of monolayers with mixtures of anionic and nonionic surfactant at the liquid/vapour interface is studied. Previous works have observed that calculations of the surface tension of simple fluids show artificial…
In this paper, we introduce a new extended version of the shallow water equations with surface tension which is skew-symmetric with respect to the L2 scalar product and allows for large gradients of fluid height. This result is a…
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…
Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the…
Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental observables. In a previous application of…
Recent simulation studies of the surface tension, and other properties of thin free-standing films, have revealed unexpected finite size effects in which the variance of the properties vary monotonically with the in-plane width of the…
In this paper, using an unified approach, estimates are given of the magnitude of the surface tension of water for planar and curved interfaces in the pairwase interaction approximation based on the Lennard-Jones potential. It is shown that…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
There is mounting evidence indicating that relaxation dynamics in liquids approaching their glass transition not only becomes increasingly cooperative (1,2) but the relaxing regions also become more compact in shape(3-7). While the surface…
Due to the simultaneous presence of bulk-like and interfacial fluctuations the understanding of the structure of liquid-vapour interfaces poses a long-lasting and ongoing challenge for experiments, theory, and simulations. We provide a new…
We study the surface tension of ionic solutions at air/water and oil/water interfaces. By using field-theoretical methods and including a finite proximal surface-region with ionic-specific interactions. The free energy is expanded to…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
We examine the performance of several molecular simulation techniques aimed at evaluation of the surface tension through its thermodynamic definition. For all methods explored, the surface tension is calculated by approximating the change…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
Capillary waves occurring at the liquid-vapor interface of water are studied using molecular dynamics simulations. In addition, the surface tension, determined thermodynamically from the difference in the normal and tangential pressure at…
One of the long standing challenges in molecular simulation is the description of interfaces. On the molecular length scale, finite size effects significantly influence the properties of the interface such as its interfacial tension, which…
Four results associated with the diffuse-interface model (DIM) for contact lines are reported in this paper. First, a boundary condition is derived, which states that the fluid near a solid wall must have a certain density $\rho_{0}$…
Montmorillonite-based barriers are key elements of the engineered barrier systems (EBS) in geological disposal facilities (GDF). Their performance at temperatures above 100 {\deg}C is not sufficiently understood to assess the possibility of…
Effect of surface tension reduction on wind-wave growth is investigated using direct numerical simulation (DNS) of air-water two-phase turbulent flow. The incompressible Navier-Stokes equations for air and water sides are solved using an…