Abstract Coupling nanomaterials with biomolecular recognition events represents a new direction in nanotechnology toward the development of novel molecular diagnostic tools. Here graphene oxide (GO)‐based multicolor fluorescent DNA nanoprobe that allows rapid, sensitive, and selective detection targets homogeneous solution by exploiting interactions between GO molecules is reported. Because extraordinarily high quenching efficiency GO, ssDNA probe exhibits minimal background fluorescence,...

Water permeation across a single-walled carbon nanotube (SWNT) under the influence of mobile external charge has been studied with molecular dynamics simulations. This designed nanopore shows an excellent on-off gating behavior by single (of value +1.0e): it is both sensitive to available signal when close (less than critical distance 0.85 A or about half size water molecule) and effectively resistant noise, i.e., effect on flow net flux channel found be negligible >0.85 away from wall...

Using molecular dynamics simulation, we show direct evidence of the unexpected phenomenon ``water that does not wet a water monolayer'' at room temperature. This is attributed to structure beneath droplet, which exhibits an ordered monolayer. Remarkably, there remains considerable number dangling OH bonds in this temperature monolayer, contrast with absence cryogenic

Electrogenerated microscale bubbles that are confined at the electrode surface have already been extensively studied because of their significant influence on electrochemistry. In contrast, as far we know, whether nanoscale exist has not experimentally confirmed yet. Here, report observation electrochemically controlled formation and growth hydrogen nanobubbles bare highly oriented pyrolytic graphite (HOPG) via in-situ tapping mode atomic force microscopy (TMAFM). By using TMAFM imaging,...

The dynamics of water molecules in a single-walled carbon nanotube (SWNT) under continuous deformations was studied with molecular simulations. flux and occupancy remain almost fixed within deformation 2.0 A but decrease sharply for further 0.6 A. nanopore is an excellent on-off gate that both effectively resistant to noises sensitive available signals. Biological channels are expected share this advantage due similar wavelike distributions. minimal external force required triggering...

Nanoscale particles have become promising materials in many fields, such as cancer therapeutics, diagnosis, imaging, drug delivery, catalysis, well biosensors. In order to stimulate and facilitate these applications, there is an urgent need for the understanding of nanoparticle toxicity other risks involved with nanoparticles human health. this study, we use large-scale molecular dynamics simulations study interaction between several proteins (WW domains) carbon nanotubes (one form...

We report a novel form of the gaseous state at interface water and highly oriented pyrolytic graphite (HOPG) that is induced by local supersaturation gas. Such gas next to HOPG substrate can be achieved (1) displacing an organic liquid with gentle flow water, (2) cold (approximately 0 degrees C) warm 40 C), or (3) preheating approximately 80 C before exposing it room temperature. In addition spherical-cap-shaped nanobubbles reported many researchers, flat (quasi-two-dimensional,...

Molecular scale signal conversion and multiplication is of particular importance in many physical biological applications, such as molecular switches, nano-gates, biosensors, various neural systems. Unfortunately, little currently known regarding the processing at level, partly due to significant noises arising from thermal fluctuations interferences between branch signals. Here, we use dynamics simulations show that a single-electron level can be converted multiplied into 2 or more signals...

To understand the unexpected and puzzling long-term stability of nanoscale gas bubbles, it is crucial to probe their nature intrinsic properties. We report herein synchrotron-based scanning transmission X-ray microscopy (STXM) evidence highly condensed oxygen molecules trapped as surface nanobubbles. Remarkably, analysis absorption spectra a single nanobubble revealed that density inside was 1–2 orders magnitude higher than in atmospheric pressure, these bubbles were found saturated liquid...

Combining classical molecular dynamics simulations and density functional theory calculations, we find that cations block water flow through narrow (6,6)-type carbon nanotubes (CNTs) because of interactions between aromatic rings in CNTs. In wide CNTs, these trap the interior CNT, inducing unexpected open or closed state switching ion transfer under a strong electric field, which is consistent with experiments. These findings will help to develop new methods facilitate transport across

Abstract Despite long‐term efforts for exploring antibacterial agents or drugs, potentiating activity and meanwhile minimizing toxicity to the environment remains a challenge. Here, it is experimentally shown that functionality of reduced graphene oxide (rGO) through copper ions displays selective significantly stronger than rGO itself no mammalian cells. Remarkably, this two‐orders‐of‐magnitude greater its surrounding ions. It demonstrated functionalized cation–π interaction massively...

A lattice Boltzmann method for simulating the viscous flow in large distensible blood vessels is presented by introducing a boundary condition elastic and moving boundaries. The mass conservation tested detail. simulated with pressure-radius relationship similar to that of pulmonary vessels. numerical results steady agree analytical prediction very high accuracy, simulation pulsatile are comparable those aortic flows observed experimentally. model expected find many applications studying...

We used molecular dynamics simulation to study the effect of external structure on water permeation across a single-walled nanochannel. In contrast with macroscopic scenario, outside greatly affects transport Remarkably, ratio maximal minimal flux reached value about two for different structures. These findings are expected be helpful in design high-flux nanochannels and provide an insight into contribution lipid membrane biological channels.

Confinement can induce unusual behavior in the properties of matter. Using atomistic molecular dynamics simulations, we report here a liquid-to-solid transition bilayer ionic liquid 1,3-dimethylimidazolium chloride ([Dmim][Cl]) confined between graphite walls order to mimic phase an hydrophobic nanospace. It was found that undergoes clear and drastic at wall distance about 1.1 nm, forming new high-melting-point solid with different hydrogen bonding networks. In phase, each cation is...

Abstract Interactions of anions with simple aromatic compounds have received growing attention due to their relevancy in various fields. Yet, the anion–π interactions are generally very weak, for example, there is no favorable interaction halide anion F − on simplest benzene surface unless H‐atoms substituted by highly negatively charged F. In this article, we report a type particularly strong investigating adsorptions three anions, that is, , Cl and Br hydrogenated‐graphene flake using...

Applications of ionic liquids (ILs) in electrified interfaces and electrochemical systems require insight into the molecular-level structure properties interfacial ILs. Using atomistic molecular dynamics (MD) simulations, we show here that a new double-layer stacking formation [Bmim][PF(6)] IL can be triggered by surface negative charge. We also found induced charge thoroughly extended bulk phase, implying strong unscreened ion effect our system. Further study indicated phase was due to...

Using molecular dynamics simulations, we show that the evaporation of nanoscale water on hydrophobic-hydrophilic patterned surfaces is unexpectedly faster than any with uniform wettability. The key to this phenomenon that, surface, rate from hydrophilic region only slightly decreases due correspondingly increased thickness; meanwhile, a considerable number molecules evaporate hydrophobic despite lack film. Most evaporated originates by diffusing across contact lines. Further analysis shows...

A highly favourable impact of cation–π interactions on the cell voltage CNT-based Li batteries is reported.

Functional nanoscale structures consisting of a DNA molecule coupled to graphene or oxide (GO) have great potential for applications in biosensors, biomedicine, nanotechnology, and materials science. Extensive studies using the most sophisticated experimental techniques theoretical methods still not clarified dynamic process single-stranded (ssDNA) adsorbed on GO surfaces. Based molecular dynamics simulation, this work shows that an ssDNA segment could be stably surface through hydrogen...