相关论文: Water transport through functionalized nanotubes w…
We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…
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…
The morphology and transport properties of thin films of the ionomer Nafion, with thicknesses on the order of the bulk cluster size, have been investigated as a model system to explain the anomalous behaviour of catalyst/electrode-polymer…
Recent studies of single-walled carbon nanotubes (CNTs) in aqueous media have showed that water can significantly affect the tube mechanical properties. CNTs under hydrostatic compression can preserve their elastic properties up to large…
The description of hydrodynamic interactions between a particle and the surrounding liquid, down to the nanometer scale, is of primary importance since confined liquids are ubiquitous in many natural and technological situations. In this…
We investigated interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes (SWNT) using first-principles plane wave method. We found that the binding energy of the H$_{2}$ physisorbed on the bare…
Recent experiments on active materials, such as dense bacterial suspensions and microtubule-kinesin motor mixtures, show a promising potential for achieving self-sustained flows. However, to develop active microfluidics it is necessary to…
Nanofluidic transport is ubiquitous in natural systems from extra-cellular communication in biology to geological phenomena, and promotes the emergence of new technologies such as energy harvesting and water desalination. While experimental…
Carbon nanotube networks are one of the candidate materials to function as malleable, transparent, conducting films, with the technologically promising application of being used as flexible electronic displays. Nanotubes disorderly…
We use active nematohydrodynamics to study the flow of an active fluid in a 3D microchannel, finding a transition between active turbulence and regimes where there is a net flow along the channel. We show that the net flow is only possible…
Nanopores are both a tool to study single-molecule biophysics and nanoscale ion transport, but also a promising material for desalination or osmotic power generation. Understanding the physics underlying ion transport through nano-sized…
We introduce a theoretical and numerical method to investigate the flow of charged fluid mixtures under extreme confinement. We model the electrolyte solution as a ternary mixture, comprising two ionic species of opposite charge and a third…
We report on simulations of capillary filling of high-wetting fluids in nano-channels with and without obstacles. We use atomistic (molecular dynamics) and hydrokinetic (lattice-Boltzmann) approaches which point out clear evidence of the…
Molecular Dynamics simulations of water confined in nanometer sized, hydrophobic channels show that water forms localized cavities for pore diameter ~ 2.0 nm. The cavities present non-spherical shape and lay preferentially adjacent to the…
Using the analytical Fick-Jacobs approximation formalism and extensive Brownian dynamics simulations we study particle transport through two-dimensional periodic channels with triangularly shaped walls. Directed motion is caused by the…
The structure and transport of electrolytes in nanoscale channels are known to be affected by the electronic properties of the confining walls. This influence is particularly pronounced in quasi-one-dimensional nanotubes, where the high…
This study showed the structures and the thermal behaviors of Si nanocages and nanotubes using classical molecular dynamics simulations based on the Tersoff potential. For hypothetical Si nanotubes based on the Tersoff potential, Si-Si bond…
In the present study, the ionic transport and selectivity of electrokinetically-driven flow of power-law fluids in a long pH-regulated rectangular nanochannel are analyzed. The electrical potential and momentum equations are numerically…
The solvation of charged, nanometer-sized spherical solutes in water, and the effective, solvent-induced force between two such solutes are investigated by constant temperature and pressure Molecular Dynamics simulations of model solutes…
The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO$_3$ molecules are investigated to understand the microscopic…