Related papers: Water diffusion in rough carbon nanotubes
Experimental investigations of hydrophobic/water interfaces often return controversial results, possibly due to the unknown role of gas accumulation at the interfaces. Here, during advanced atomic force microscopy of the initial evolution…
Multiwalled carbon nanotubes are shown to be ballistic conductors at room temperature, with mean free paths of the order of tens of microns. These experiments follow and extend the original experiments by Frank et al (Science, 280 1744…
We use molecular dynamics simulations to study the behavior of supercooled water subject to different stimuli from a diluted azobenzene hydrophobic probe. When the molecular motor does not fold, it acts as a passive probe, modifying the…
We have designed and constructed an experimental system to study gas bubble growth in slightly supersatu- rated liquids. This is achieved by working with carbon dioxide dissolved in water, pressurized at a maximum of 1 MPa and applying a…
The development of high-performance biomedical implants requires a deep understanding of the molecular interactions between water molecules and titanium (Ti) surfaces. In this study, fully atomistic molecular dynamics simulations were used…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
On one hand, classical Monte Carlo and molecular dynamics (MD) simulations have been very useful in the study of liquids in nanotubes, enabling a wide variety of properties to be calculated in intuitive agreement with experiments. On the…
Aggregation of carbon nanotubes dispersed in nematic liquid crystalline medium is discussed. A model is proposed, which assumes that the aggregates consist of a "skeleton" formed by stochastically arranged nanotubes and a "shell" ("coat")…
In this paper we report a theoretical study of the effects of the presence of boron in growing carbon nanotubes. We employ a well established Tight Binding model to describe the interactions responsible for the energetics of these systems,…
Radial elastic corrugation of multiwalled carbon nanotubes under hydrostatic pressure is demonstrated by using the continuum elastic theory. Various corrugation patterns are observed under a pressure of several GPa, wherein the stable…
The fast flow rate of water through nanochannels has promising applications in desalination, energy conversion, and nanomedicine. We have used molecular dynamics simulations to show that the water molecules passing through a wide…
Aerobreakup of fluid droplets under the influence of impulsively generated high-speed gas flow using an open-ended shock tube is studied using experiments and numerical simulations. Breakup of mm-sized droplets at high Weber number was…
The measured electric resistance of carbon nanotubes wrapped with DNA molecules depends strongly on the spin of the injected electrons. Motivated by these experiments, we study the effect of helix-shaped potentials on the electronic…
Water is a ubiquitous liquid with unique physico-chemical properties, whose nature has shaped our planet and life as we know it. Water in restricted geometries has different properties than in bulk. Confinement can prevent low-temperature…
We study the effect of volumetric constraints on the structure and electronic transport properties of distilled water in a nanopore with embedded electrodes. Combining classical molecular dynamics simulations with quantum scattering theory,…
Water plays a crucial role in geological, biological, and technological processes. Nanoscale water confinement occurs in many of these settings, including sedimentary rocks, water channel proteins, and applications like desalination and…
We explore the equations of state and other properties of various quantum fluids (3He, 4He, their mixtures, and H_2) confined within individual carbon nanotubes. Above a threshold number of particles, N_a, the fluid density near the axis…