Ultra-thin nanopores have become promising biological sensors because of their
outstanding signal-to-noise ratio and spatial resolution. Here, we show that boron nitride …

Alcohols are important products in chemical industry, but separating them from their
aqueous solutions is very difficult due to the hydrophilic nature of alcohols. Based on …

Combining density functional theory (DFT) calculations and ab initio molecular dynamics
(AIMD) simulations, we show that oxygen functional groups exhibit unexpected spontaneous …

We use molecular dynamics simulation to investigate the effect of the strength of water–wall
interaction on the spontaneous imbibition of water into a single-wall carbon nanotube at …

The hydroxyl-terminated self-assembled monolayer (OH-SAM), as a surface resistant to
protein adsorption, exhibits substantial potential in applications such as ship navigation and …

We have carried out molecular dynamics simulations to study the spontaneous imbibition of
water into a single-wall carbon nanotube (CNT) at various temperatures, ranging from 270 K …

采用分子动力学模拟方法, 探究了非常规双壁碳纳米管(DWCNT) 在反渗透过程中,
不同内外管间距对管道内水分子与盐离子运动行为的影响. 本文采用0.5 mol∙ L-1 …

In previous studies, we reported molecular dynamics (MD) simulations showing that single-
file water wires confined inside Y-shaped single-walled carbon nanotubes (Y-SWNTs) held …

Alcohol partitioning by narrow single-walled carbon nanotubes (SWCNTs) holds the
promise for the development of novel nanodevices for diverse applications. Consequently …

The friction at the liquid-solid interfaces is widely involved in various phenomena ranging
from nanometer to micrometer scales. By the molecular dynamic (MD) simulation, the friction …