Related papers: Water transport through functionalized nanotubes w…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
Nanometer-sized columns of condensed water molecules are created by an atomic-resolution force microscope operated in ambient conditions. Unusual stepwise decrease of the force gradient associated with the thin water bridge in the…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…
Dissipative Particle Dynamics (DPD) is becoming a popular particle based method to study flow through microchannels due to the ease with which the presence of biological cells or DNA chains can be modeled. Many Lab-On-Chip (LOC) devices…
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…
Weakly bound, physisorbed hydrocarbons could in principle provide a similar water-repellency as obtained by chemisorption of strongly bound hydrophobic molecules at surfaces. Here we present experiments and computer simulations on the…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
Polymer materials with low water uptake exhibit a highly heterogeneous interior, characterized by water clusters in the form of nanodroplets and nanochannels. Here, based on our recent insights from computer simulations, we argue that water…
Lipid nanotube-vesicle networks are important channels for intercellular communication and transport of matter. Experimentally observed in neighboring mammalian cells, but also reproduced in model membrane systems, a broad consensus exists…
The number of precise conductance measurements in nanopores is quickly growing. In order to clarify the dominant mechanisms at play and facilitate the characterization of such systems for which there is still no clear consensus, we propose…
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…
We perform numerical simulations to study the dynamics of the entry of hydrophobic spheres in a pool of water using ANSYS. To track the air-water interface during the translation of the sphere in the pool of water, we use the volume of…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…
Using molecular dynamics simulations, we study the motion of a closely fitting nanometer-size solid sphere in a fluid-filled cylindrical nanochannel at low Reynolds numbers and for a wide range of fluid-solid interactions corresponding to…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
The physics of dynamic friction on water molecule contaminated surfaces is still poorly understood. In line with the growing interest in hydrophobic contact for industrial applications, this paper focuses on friction mechanisms in such…
The flow of water in carbon nanochannels has defied understanding thus far, with accumulating experimental evidence for ultra-low friction, exceptionally high water flow rates, and curvature-dependent hydrodynamic slippage. These unique…
The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by the proximity of a hydrophobic confining…
Using first-principles total-energy pseudopotential calculations, we have studied the properties of chains of potassium and aluminum in nanotubes. For BN tubes, there is little interaction between the metal chains and the tubes, and the…
In fluid transport across nanopores, there is a fundamental dissipation that arises from the connection between the pore and the macroscopic reservoirs. This entrance effect can hinder the whole transport in certain situations, for short…